National Library of Energy BETA

Sample records for agricultural byproducts ab

  1. Wastes and by-products - alternatives for agricultural use

    SciTech Connect

    Boles, J.L.; Craft, D.J.; Parker, B.R.

    1994-10-01

    Top address a growing national problem with generation of wastes and by-products, TVA has been involved for several years with developing and commercializing environmentally responsible practices for eliminating, minimizing, or utilizing various wastes/by-products. In many cases, reducing waste generation is impractical, but the wastes/by-products can be converted into other environmentally sound products. In some instances, conversion of safe, value-added agricultural products in the best or only practical alternative. TVA is currently involved with a diversity of projects converting wastes/by-products into safe, economical, and agriculturally beneficial products. Environmental improvement projects have involved poultry litter, cellulosic wastes, used battery acid, ammonium sulfate fines, lead smelting effluents, deep-welled sulfuric acid/ammonium bisulfate solutions, wood ash, waste magnesium ammonium sulfate slurry from recording tape production, and ammunition plant waste sodium nitrate/ammonium nitrate streams.

  2. Use of clean coal technology by-products as agricultural liming techniques

    SciTech Connect

    Stehouwer, R.C.; Sutton, P.; Dick, W.A.

    1995-03-01

    Dry flue gas desulfurization (FGD) by-products are mixtures of coal fly-ash, anhydrite (CaCO{sub 4}), and unspent lime- or limestone-based sorbent. Dry FGD by-products frequently have neutralizing values greater than 50% CaCO{sub 3} equivalency and thus have potential for neutralizing acidic soils. Owing to the presence of soluble salts and various trace elements, however, soil application of dry FGD by-products may have adverse effects on plant growth and soil quality. The use of a dry FGD by-product as a limestone substitute was investigated in a field study on three acidic agricultural soils (pH 4.6, 4.8, and 5.8) in eastern Ohio. The by-product (60% CaCO{sub 3} equivalency) was applied in September, 1992, at rates of 0, 0.5, 1.0, and 2.0 times the lime requirement of the soils, and alfalfa (Medicago sativa L.) and corn (Zea mays L.) were planted. Soils were sampled immediately after FGD application and three more times every six months thereafter. Samples were analyzed for pH and water soluble concentrations of 28 elements. Soil pH was increased by all FGD rates in the zone of incorporation (0--10 cm), with the highest rates giving a pH slightly above 7. Within one year pH increases could be detected at depths up to 30 cm. Calcium, Mg, and S increased, and Al, Mn, and Fe decreased with increasing dry FGD application rates. No trace element concentrations were changed by dry FGD application except B which was increased in the zone of incorporation. Dry FGD increased alfalfa yield on all three soils, and had no effect on corn yield. No detrimental effects on soil quality were observed.

  3. Agricultural

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Utility Resources News & Events Expand News & Events Skip navigation links Smart Grid Demand Response Agricultural Residential Demand Response Commercial & Industrial Demand...

  4. H. R. 1198: A Bill to amend the Internal Revenue Code of 1986 to restore the application of the credit for producing fuels from a nonconventional source to steam produced from agricultural byproducts, introduced in the House of Representatives, One Hundred Second Congress, First Session, February 28, 1991

    SciTech Connect

    Not Available

    1991-01-01

    The bill would allow a tax credit for steam produced from solid agricultural byproducts (including sugar cane residues, but not including timber byproducts). The bill applies to steam produced which is sold after December 31, 1989, the effective date of this amendment. Steam produced which is used by the taxpayer in his trade or business would be treated as having been sold by the taxpayer to an unrelated person on the date on which it is used.

  5. Combustion Byproducts Recycling Consortium

    SciTech Connect

    Paul Ziemkiewicz; Tamara Vandivort; Debra Pflughoeft-Hassett; Y. Paul chugh; James Hower

    2008-08-31

    This paper discusses the roles and responsibilities of each position within the Combustion Byproducts Recyclcing Consortium.

  6. Combustion Byproducts Recycling Consortium

    SciTech Connect

    Paul Ziemkiewicz; Tamara Vandivort; Debra Pflughoeft-Hassett; Y. Paul Chugh; James Hower

    2008-08-31

    Ashlines: To promote and support the commercially viable and environmentally sound recycling of coal combustion byproducts for productive uses through scientific research, development, and field testing.

  7. Combustion Byproducts Recycling Consortium

    SciTech Connect

    Paul Ziemkiewicz; Tamara Vandivort; Debra Pflughoeft-Hassett; Y. Paul Chugh; James Hower

    2008-08-31

    The Combustion Byproducts Recycling Consortium (CBRC) program was developed as a focused program to remove and/or minimize the barriers for effective management of over 123 million tons of coal combustion byproducts (CCBs) annually generated in the USA. At the time of launching the CBRC in 1998, about 25% of CCBs were beneficially utilized while the remaining was disposed in on-site or off-site landfills. During the ten (10) year tenure of CBRC (1998-2008), after a critical review, 52 projects were funded nationwide. By region, the East, Midwest, and West had 21, 18, and 13 projects funded, respectively. Almost all projects were cooperative projects involving industry, government, and academia. The CBRC projects, to a large extent, successfully addressed the problems of large-scale utilization of CCBs. A few projects, such as the two Eastern Region projects that addressed the use of fly ash in foundry applications, might be thought of as a somewhat smaller application in comparison to construction and agricultural uses, but as a novel niche use, they set the stage to draw interest that fly ash substitution for Portland cement might not attract. With consideration of the large increase in flue gas desulfurization (FGD) gypsum in response to EPA regulations, agricultural uses of FGD gypsum hold promise for large-scale uses of a product currently directed to the (currently stagnant) home construction market. Outstanding achievements of the program are: (1) The CBRC successfully enhanced professional expertise in the area of CCBs throughout the nation. The enhanced capacity continues to provide technology and information transfer expertise to industry and regulatory agencies. (2) Several technologies were developed that can be used immediately. These include: (a) Use of CCBs for road base and sub-base applications; (b) full-depth, in situ stabilization of gravel roads or highway/pavement construction recycled materials; and (c) fired bricks containing up to 30%-40% F

  8. Combustion Byproducts Recycling Consortium

    SciTech Connect

    Paul Ziemkiewicz; Tamara Vandivort; Debra Pflughoeft-Hassett; Y. Paul Chugh; James Hower

    2008-08-31

    Each year, over 100 million tons of solid byproducts are produced by coal-burning electric utilities in the United States. Annual production of flue gas desulfurization (FGD) byproducts continues to increase as the result of more stringent sulfur emission restrictions. In addition, stricter limits on NOx emissions mandated by the 1990 Clean Air Act have resulted in utility burner/boiler modifications that frequently yield higher carbon concentrations in fly ash, which restricts the use of the ash as a cement replacement. Controlling ammonia in ash is also of concern. If newer, 'clean coal' combustion and gasification technologies are adopted, their byproducts may also present a management challenge. The objective of the Combustion Byproducts Recycling Consortium (CBRC) is to develop and demonstrate technologies to address issues related to the recycling of byproducts associated with coal combustion processes. A goal of CBRC is that these technologies, by the year 2010, will lead to an overall ash utilization rate from the current 34% to 50% by such measures as increasing the current rate of FGD byproduct use and increasing in the number of uses considered 'allowable' under state regulations. Another issue of interest to the CBRC would be to examine the environmental impact of both byproduct utilization and disposal. No byproduct utilization technology is likely to be adopted by industry unless it is more cost-effective than landfilling. Therefore, it is extremely important that the utility industry provide guidance to the R&D program. Government agencies and private-sector organizations that may be able to utilize these materials in the conduct of their missions should also provide input. The CBRC will serve as an effective vehicle for acquiring and maintaining guidance from these diverse organizations so that the proper balance in the R&D program is achieved.

  9. Combustion Byproducts Recycling Consortium

    SciTech Connect

    Ziemkiewicz, Paul; Vandivort, Tamara; Pflughoeft-Hassett, Debra; Chugh, Y Paul; Hower, James

    2008-08-31

    Each year, over 100 million tons of solid byproducts are produced by coal-burning electric utilities in the United States. Annual production of flue gas desulfurization (FGD) byproducts continues to increase as the result of more stringent sulfur emission restrictions. In addition, stricter limits on NOx emissions mandated by the 1990 Clean Air Act have resulted in utility burner/boiler modifications that frequently yield higher carbon concentrations in fly ash, which restricts the use of the ash as a cement replacement. Controlling ammonia in ash is also of concern. If newer, clean coal combustion and gasification technologies are adopted, their byproducts may also present a management challenge. The objective of the Combustion Byproducts Recycling Consortium (CBRC) is to develop and demonstrate technologies to address issues related to the recycling of byproducts associated with coal combustion processes. A goal of CBRC is that these technologies, by the year 2010, will lead to an overall ash utilization rate from the current 34% to 50% by such measures as increasing the current rate of FGD byproduct use and increasing in the number of uses considered allowable under state regulations. Another issue of interest to the CBRC would be to examine the environmental impact of both byproduct utilization and disposal. No byproduct utilization technology is likely to be adopted by industry unless it is more cost-effective than landfilling. Therefore, it is extremely important that the utility industry provide guidance to the R&D program. Government agencies and privatesector organizations that may be able to utilize these materials in the conduct of their missions should also provide input. The CBRC will serve as an effective vehicle for acquiring and maintaining guidance from these diverse organizations so that the proper balance in the R&D program is achieved.

  10. Land application uses for dry FGD by-products

    SciTech Connect

    Bigham, J.; Dick, W.; Forster, L.; Hitzhusen, F.; McCoy, E.; Stehouwer, R.; Traina, S.; Wolfe, W. ); Haefner, R. . Water Resources Div.)

    1993-04-01

    The 1990 amendments to the Clean Air Act have spurred the development of flue gas desulfurization (FGD) processes, several of which produce a dry, solid by-product material consisting of excess sorbent, reaction products containing sulfates and sulfites, and coal fly ash. Presently FGD by-product materials are treated as solid wastes and must be landfilled. However, landfill sites are becoming more scarce and tipping fees are constantly increasing. It is, therefore, highly desirable to find beneficial reuses for these materials provided the environmental impacts are minimal and socially acceptable. Phase 1 results of a 4 and 1/2 year study to demonstrate large volume beneficial uses of FGD by-products are reported. The purpose of the Phase 1 portion of the project was to characterize the chemical, physical, mineralogical and engineering properties of the FGD by-product materials obtained from various FGD technologies being developed in the state of Ohio. Phase 1 also involved the collection of baseline economic data related to the beneficial reuse of these FGD materials. A total of 58 samples were collected and analyzed. In summary Phase 1 results revealed that FGD by-product materials are essentially coal fly ash materials diluted with unreacted sorbent and reaction products. High volume beneficial reuses will depend on the economics of their substituting for existing materials for various types of applications (e.g. as an agricultural liming material, soil borrow for highway embankment construction, and reclamation of active and abandoned surface coal mines). Environmental constraints to the beneficial reuse of dry FGD byproduct materials, based on laboratory and leachate studies, seem to be less than for coal fly ash.

  11. Solar Grade Silicon from Agricultural By-products

    SciTech Connect

    Richard M. Laine

    2012-08-20

    In this project, Mayaterials developed a low cost, low energy and low temperature method of purifying rice hull ash to high purity (5-6Ns) and converting it by carbothermal reduction to solar grade quality silicon (Sipv) using a self-designed and built electric arc furnace (EAF). Outside evaluation of our process by an independent engineering firm confirms that our technology greatly lowers estimated operating expenses (OPEX) to $5/kg and capital expenses (CAPEX) to $24/kg for Sipv production, which is well below best-in-class plants using a Siemens process approach (OPEX of 14/kg and CAPEX of $87/kg, respectively). The primary limiting factor in the widespread use of photovoltaic (PV) cells is the high cost of manufacturing, compared to more traditional sources to reach 6 g Sipv/watt (with averages closer to 8+g/watt). In 2008, the spot price of Sipv rose to $450/kg. While prices have since dropped to a more reasonable $25/kg; this low price level is not sustainable, meaning the longer-term price will likely return to $35/kg. The 6-8 g Si/watt implies that the Sipv used in a module will cost $0.21-0.28/watt for the best producers (45% of the cost of a traditional solar panel), a major improvement from the cost/wafer driven by the $50/kg Si costs of early 2011, but still a major hindrance in fulfilling DOE goal of lowering the cost of solar energy below $1/watt. The solar cell industry has grown by 40% yearly for the past eight years, increasing the demand for Sipv. As such, future solar silicon price spikes are expected in the next few years. Although industry has invested billions of dollars to meet this ever-increasing demand, the technology to produce Sipv remains largely unchanged requiring the energy intensive, and chlorine dependent Siemens process or variations thereof. While huge improvements have been made, current state-of-the-art industrial plant still use 65 kWh/kg of silicon purified. Our technology offers a key distinction to other technologies as it starts one step upstream from all other Sipv production efforts. Our process starts by producing high purity SiO2/C feedstocks from which Sipv can be produced in a single, chlorine free, final EAF step. Specifically, our unique technology, and the resultant SiO2/C product can serve as high purity feedstocks to existing metallurgical silicon (Simet) producers, allowing them to generate Sipv with existing US manufacturing infrastructure, reducing the overall capital and commissioning schedule. Our low energy, low CAPEX and OPEX process purifies the silica and carbon present in rice hull ash (RHA) at low temperatures (< 200C) to produce high purity (5-6 Ns) feedstock for production of Sipv using furnaces similar to those used to produce Simet. During the course of this project we partnered with Wadham Energy LP (Wadham), who burns 220k ton of rice hulls (RH)/yr generating 200 GWh of electricity/yr and >30k ton/yr RHA. The power generation step produces much more energy (42 kWh/kg of final silicon produced) than required to purify the RHA (5 kWh/kg of Sipv, compared to 65 kWh/kg noted above. Biogenic silica offers three very important foundations for producing high purity silicon. First, wastes from silica accumulating plants, such as rice, corn, many grasses, algae and grains, contain very reactive, amorphous silica from which impurities are easily removed. Second, plants take up only a limited set of, and minimal quantities of the heavy metals present in nature, meaning fewer minerals must be removed. Third, biomass combustion generates a product with intrinsic residual carbon, mixed at nanometer length scales with the SiO2. RHA is 80-90 wt% high surface area (20 m2/g), amorphous SiO2 with some simple mineral content mixed intimately with 5-15 wt% carbon. The mineral content is easily removed by low cost, acid washes using Mayaterials IP, leading to purified rice hull ash (RHAclean) at up to 6N purity. This highly reactive silica is partially extracted from RHAclean at 200 C in an environmentally benign process to adjust SiO2:C ratios to those needed in EA

  12. Bayer ABS Ltd formerly ABS Industries Ltd | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    (formerly ABS Industries Ltd) Place: Vadodara, Gujarat, India Zip: 335871 Sector: Wind energy Product: Bayer ABS is a plastic, chemical, and pharmaceutical company. Has...

  13. Land application uses for dry flue gas desulfurization by-products: Phase 3

    SciTech Connect

    Dick, W.; Bigham, J.; Forster, R.; Hitzhusen, F.; Lal, R.; Stehouwer, R.; Traina, S.; Wolfe, W.; Haefner, R.; Rowe, G.

    1999-01-31

    New flue gas desulfurization (FGD) scrubbing technologies create a dry, solid by-product material consisting of excess sorbent, reaction product that contains sulfate and sulfite, and coal fly ash. Generally, dry FGD by-products are treated as solid wastes and disposed in landfills. However, landfill sites are becoming scarce and tipping fees are constantly increasing. Provided the environmental impacts are socially and scientifically acceptable, beneficial uses via recycling can provide economic benefits to both the producer and the end user of the FGD. A study titled ''Land Application Uses for Dry Flue Gas Desulfurization By-Products'' was initiated in December, 1990 to develop and demonstrate large volume, beneficial uses of FGD by-products. Phase 1 and Phase 2 reports have been published by the Electric Power Research Institute (EPRI), Palo Alto, CA. Phase 3 objectives were to demonstrate, using field studies, the beneficial uses of FGD by-products (1) as an amendment material on agricultural lands and on abandoned surface coal mine land, (2) as an engineering material for soil stabilization and raid repair, and (3) to assess the environmental and economic impacts of such beneficial uses. Application of dry FGD by-product to three soils in place of agricultural limestone increased alfalfa (Medicago sativa L.) and corn (Zea may L.) yields. No detrimental effects on soil and plant quality were observed.

  14. ABS Biodiesel | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Biodiesel Jump to: navigation, search Name: ABS Biodiesel Place: United Kingdom Product: UK-based biodiesel producer developing a plant in Avonmouth, near Bristol. References: ABS...

  15. Minesto AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Minesto AB Jump to: navigation, search Name: Minesto AB Region: Sweden Sector: Marine and Hydrokinetic Website: http: This company is listed in the Marine and Hydrokinetic...

  16. Understanding Hazardous Combustion Byproducts Reduces Factors...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Hazardous Combustion Byproducts Reduces Factors Impacting Climate Change - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate ...

  17. Agriculture Sector

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Commercial Industrial Federal Agriculture SIS Variable Frequency Drives Irrigation Pump Testing Irrigation Hardware Upgrades LESA Agricultural Marketing Toolkit BPA's...

  18. Omega-AB

    Energy Science and Technology Software Center

    2007-05-01

    A hierarchical, modular modeling environment for hybrid simulations of sequential-modular, systems dynamics, discrete-event, and agent-based paradigms Omega-AB models contain a hierarchically-defined module tree that specifies the execution logic for the simulation, and a multi-network graph that defines the environment within which the simulation occurs. Modules are the fundamental buildinig blocks of an Omega-AB model and can define anything from a basic mathematical operation to a complex behavioral response model. Modules rely on the "plug-in" conceptmore » which allows developers to build independent module libraries that are gathered, linked, and instantiated by the Omega-AB engine at run time. Inter-module communication occurs through two complimentary systems: pull-based "ports" for general computation patterns and push-based "plugs" for event processing. The simulation environment is an abstract graph of nodes and links. Agents (module sub-trees headed up by an Agent module) reside at nodes and relate to their neighbors through typed links. To facilitate the construction and visualization of complex, interacting networks with dramatically different structure, Omega-AB provides a system for organizing the nodes into hierarchica trees that describe "slices" of the overall network.« less

  19. Land application uses for dry FGD by-products, Phase 1 report

    SciTech Connect

    Bigham, J.; Dick, W.; Forster, L.; Hitzhusen, F.; McCoy, E.; Stehouwer, R.; Traina, S.; Wolfe, W.

    1993-04-01

    The 1990 amendments to the Clean Air Act have spurred the development of flue gas desulfurization (FGD) processes, several of which produce a dry, solid by-product material consisting of excess sorbent, reaction products containing sulfates and sulfites, and coal fly ash. FGD by-product materials are treated as solid wastes and must be landfilled. It is highly desirable to find beneficial reuses for these materials provided the environmental impacts are minimal and socially acceptable. Phase 1 results of a 4 and 1/2 year study to demonstrate large volume beneficial uses of FGD by-products are reported. The purpose of the Phase 1 portion of the project was to characterize the chemical, physical, mineralogical and engineering properties of the FGD by-product materials obtained from various FGD technologies being developed in the state of Ohio. Phase 1 also involved the collection of baseline economic data related to the beneficial reuse of these FGD materials. A total of 58 samples were collected and analyzed. The results indicated the chemical composition of the FGD by-product materials were dominated by Ca, S, Al, and Si. Many of the elements regulated by the US Environmental Protection Agency reside primarily in the fly ash. Phase 1 results revealed that FGD by-product materials are essentially coal fly ash materials diluted with unreacted sorbent and reaction products. High volume beneficial reuses will depend on the economics of their substituting for existing materials for various types of applications (e.g. as an agricultural liming material, soil borrow for highway embankment construction, and reclamation of active and abandoned surface coal mines). Environmental constraints to the beneficial reuse of dry FGD by-product materials, based on laboratory and leachate studies, seem to be less than for coal fly ash.

  20. Land application uses for dry FGD by-products. Phase 2 report

    SciTech Connect

    Stehouwer, R.; Dick, W.; Bigham, J.

    1996-03-01

    A study was initiated in December 1990 to demonstrate large volume beneficial uses of flue gas desulfurization (FGD) by-products. A Phase 1 report provided results of an extensive characterization of chemical, physical, mineralogical and engineering properties of 58 dry FGD by-product samples. The Phase 1 report concluded that high volume beneficial reuses will depend on the economics related to their ability to substitute for existing materials for various types of applications (e.g. as an agricultural liming material, soil borrow for highway embankment construction, and reclamation of active and abandoned surface coal mine lands). Phase 2 objectives were (1) to conduct laboratory and greenhouse studies of FGD and soil (spoil) mixtures for agronomic and engineering applications, (2) to initiate field studies related to high volume agronomic and engineering uses, and (3) to develop the basic methodological framework for estimation of the financial and economic costs and benefits to society of several FGD reuse options and to make some preliminary runs of economic models. High volume beneficial reuses of dry FGD by-products have been successfully demonstrated. Adverse environmental impacts have been negligible. Although few sources of dry FGD by-products currently exist in Ohio and the United States there is potential for smaller coal-fired facilities to adopt S0{sub 2} scrubbing technologies that produce dry FGD material. Also much of what we have learned from studies on dry FGD by-products is applicable to the more prevalent wet FGD by-products. The adaptation of the technologies demonstrated in this project seem to be not only limited by economic constraints, but even more so, by the need to create awareness of the market potential of using these FGD by-products.

  1. Land application uses for dry flue gas desulfurization by-products. Executive summary

    SciTech Connect

    Dick, W.; Bigham, J.; Forster, R.; Hitzhusen, F.; Lal, R.; Stehouwer, R.; Traina, S.; Wolfe, W.; Haefner, R.; Rowe, G.

    1999-01-31

    Flue gas desulfurization (FGD) scrubbing technologies create several types of by-products. This project focused primarily on by-product materials obtained from what are commonly called ''dry scrubbers'' which produce a dry, solid material consisting of excess sorbent, reaction product that contains sulfate and sulfite, and coal fly ash. Prior to this project, dry FGD by-products were generally treated as solid wastes and disposed in landfills. However, landfill sites are becoming scarce and tipping fees are constantly increasing; The major objective of this project was to develop beneficial uses, via recycling, capable of providing economic benefits to both the producer and the end user of the FGD by-product. It is equally important, however, that the environmental impacts be carefully assessed so that the new uses developed are not only technically feasible but socially acceptable. Specific objectives developed for this project were derived over an 18-month period during extensive discussions with personnel from industry, regulatory agencies and research institutions. These were stated as follows: Objective 1: To characterize the material generated by dry FGD processes. Objective 2: To demonstrate the utilization of dry FGD by-product as a soil amendment on agricultural lands and on abandoned and active surface coal mines in Ohio. Objective 3: To demonstrate the use of dry FGD by-product as an engineering material for soil stabilization. Objective 4: To determine the quantities of dry FGD by-product that can be utilized in each of these applications. Objective 5. To determine the environmental and economic impacts of utilizing the material. Objective 6. To calibrate environmental, engineering, and economic models that can be used to determine the applicability and costs of utilizing these processes at other sites.

  2. Solibro AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Sweden Zip: 751 21 Sector: Solar Product: Develops thin film solar cells using copper indium gallium diselenide (CIGS). References: Solibro AB1 This article is a stub....

  3. Interproject Service AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    AB Jump to: navigation, search Name: Interproject Service AB Region: Sweden Sector: Marine and Hydrokinetic Website: www.ips-ab.com This company is listed in the Marine and...

  4. Arontis Solar Concentrator AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Arontis Solar Concentrator AB Jump to: navigation, search Name: Arontis Solar Concentrator AB Place: Harnosand, Sweden Zip: SE-871 31 Product: Developer of a medium-concentrating,...

  5. Effpower AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Zip: SE-422 49 Product: Develops, manufactures and markets cost-competitive bipolar batteries based on lead acid chemistry. References: Effpower AB1 This article is a stub. You...

  6. Producing Beneficial Materials from Biomass and Biodiesel Byproducts...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Find More Like This Return to Search Producing Beneficial Materials from Biomass and Biodiesel Byproducts Lawrence Berkeley National Laboratory Contact LBL About This Technology ...

  7. Sol Voltaics AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Voltaics AB Jump to: navigation, search Name: Sol Voltaics AB Place: Lund, Sweden Zip: 223 70 Sector: Solar Product: QuNano spin-off aimed at developing and commercialising...

  8. Department of Energy plan for recovery and utilization of nuclear byproducts from defense wastes. Volume 2

    SciTech Connect

    Not Available

    1983-08-01

    Nuclear wastes from the defense production cycle contain many uniquely useful, intrinsically valuable, and strategically important materials. These materials have a wide range of known and potential applications in food technology, agriculture, energy, public health, medicine, industrial technology, and national security. Furthermore, their removal from the nuclear waste stream can facilitate waste management and yield economic, safety, and environmental advantages in the management and disposal of the residual nuclear wastes that have no redemptive value. This document is the program plan for implementing the recovery and beneficial use of these valuable materials. An Executive Summary of this document, DOE/DP-0013, Vol. 1, January 1983, is available. Program policy, goals and strategy are stated in Section 2. Implementation tasks, schedule and funding are detailed in Section 3. The remaining five sections and the appendixes provide necessary background information to support these two sections. Section 4 reviews some of the unique properties of the individual byproduct materials and describes both demonstrated and potential applications. The amounts of byproduct materials that are available now for research and demonstration purposes, and the amounts that could be recovered in the future for expanded applications are detailed in Section 5. Section 6 describes the effects byproduct recovery and utilization have on the management and final disposal of nuclear wastes. The institutional issues that affect the recovery, processing and utilization of nuclear byproducts are discussed in Section 7. Finally, Section 8 presents a generalized mathematical process by which applications can be evaluated and prioritized (rank-ordered) to provide planning data for program management.

  9. Land application uses for dry FGD by-products. Phase 1, [Annual report], December 1, 1991--November 30, 1992

    SciTech Connect

    Bigham, J.; Dick, W.; Forster, L.; Hitzhusen, F.; McCoy, E.; Stehouwer, R.; Traina, S.; Wolfe, W.; Haefner, R.

    1993-04-01

    The 1990 amendments to the Clean Air Act have spurred the development of flue gas desulfurization (FGD) processes, several of which produce a dry, solid by-product material consisting of excess sorbent, reaction products containing sulfates and sulfites, and coal fly ash. Presently FGD by-product materials are treated as solid wastes and must be landfilled. However, landfill sites are becoming more scarce and tipping fees are constantly increasing. It is, therefore, highly desirable to find beneficial reuses for these materials provided the environmental impacts are minimal and socially acceptable. Phase 1 results of a 4 and 1/2 year study to demonstrate large volume beneficial uses of FGD by-products are reported. The purpose of the Phase 1 portion of the project was to characterize the chemical, physical, mineralogical and engineering properties of the FGD by-product materials obtained from various FGD technologies being developed in the state of Ohio. Phase 1 also involved the collection of baseline economic data related to the beneficial reuse of these FGD materials. A total of 58 samples were collected and analyzed. In summary Phase 1 results revealed that FGD by-product materials are essentially coal fly ash materials diluted with unreacted sorbent and reaction products. High volume beneficial reuses will depend on the economics of their substituting for existing materials for various types of applications (e.g. as an agricultural liming material, soil borrow for highway embankment construction, and reclamation of active and abandoned surface coal mines). Environmental constraints to the beneficial reuse of dry FGD byproduct materials, based on laboratory and leachate studies, seem to be less than for coal fly ash.

  10. Fluosorbent injection by-products. Final report, January 1997 through December 1999

    SciTech Connect

    Nelson, Sid

    2000-02-29

    Few, if any, economical alternatives exist for small coal-fired boilers that require a flue-gas desulfurization (FGD) system which does not generate wastes. A new duct-injection technology, called "Fluesorbent," was developed to help fill this gap. Fluesorbent was intentionally designed so that the saturated S02-sorbent materials can be used as beneficial soil amendments after they were used for FGD. A. Project Objective: The objective of this project was to demonstrate in the field that saturated Fluesorbent materials can be utilized beneficially on agricultural and grass lands. B. Project Results: The results of this project suggest that, indeed, saturated Fluesorbent has excellent potential as a commercial soil amendment for crops, such as alfalfa and soybeans, and for turf. Yields of alfalfa and turf were substantially increased in field testing on acidic soils by one-time applications of Fluesorbent FGD by-products. In the first two years of field testing, alfalfa yields on field plots with the FGD by-products were approximately 40% greater than on plots treated with an equivalent amount of agricultural lime. In a third, drought-influenced year, the gains were smaller. Turf grass growth was fully twice that of untreated plots and more than 10% greater than with ag-lime. A small farm trial with a modified version of the Fluesorbent by-product increased soybean yield by 25%. A small trial with corn, however, indicated no significant improvement. Even though the Fluesorbent contained fly ash, the alfalfa and turf grown in FGD-treated plots contained significantly lower levels of heavy metals than that grown in untreated or lime-treated plots. In a project greenhouse experiment, the fly ashes from five different coal boilers from around Ohio produced equivalent yields when mixed with Fluesorbent, indicating wide potential applicability of the new technology. The Fluesorbent materials were also found to be easy to extrude into pellets for use with mixed fertilizers

  11. Advanced Gasification By-Product Utilization

    SciTech Connect

    Rodney Andrews; Aurora Rubel; Jack Groppo; Ari Geertsema; Frank Huggins; M. Mercedes Maroto-Valer; Brandie M. Markley; Harold Schobert

    2006-02-01

    With the recent passing of new legislation designed to permanently cap and reduce mercury emissions from coal-fired utilities, it is more important than ever to develop and improve upon methods of controlling mercury emissions. One promising technique is carbon sorbent injection into the flue gas of the coal-fired power plant. Currently, this technology is very expensive as costly commercially activated carbons are used as sorbents. There is also a significant lack of understanding of the interaction between mercury vapor and the carbon sorbent, which adds to the difficulty of predicting the amount of sorbent needed for specific plant configurations. Due to its inherent porosity and adsorption properties as well as on-site availability, carbons derived from gasifiers are potential mercury sorbent candidates. Furthermore, because of the increasing restricted use of landfilling, the coal industry is very interested in finding uses for these materials as an alternative to the current disposal practice. The results of laboratory investigations and supporting technical assessments conducted under DOE Subcontract No. DE-FG26-03NT41795 are reported for the period September 1, 2004 to August 31, 2005. This contract is with the University of Kentucky Research Foundation, which supports work with the University of Kentucky Center for Applied Energy Research and The Pennsylvania State University Energy Institute. The worked described was part of a project entitled ''Advanced Gasification By-Product Utilization''. This work involves the development of technologies for the separation and characterization of coal gasification slags from operating gasification units, activation of these materials to increase mercury and nitrogen oxide capture efficiency, assessment of these materials as sorbents for mercury and nitrogen oxides, and characterization of these materials for use as polymer fillers.

  12. Bioelectrochemical Treatment of Gaseous By-products - Energy Innovation

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Portal Bioelectrochemical Treatment of Gaseous By-products Oak Ridge National Laboratory Contact ORNL About This Technology Technology Marketing SummaryA new method for using gaseous compounds to produce energy, while also removing harmful by-products, was invented by ORNL researchers. This invention offers an efficient use of waste products, such as sulfurous compounds or carbon monoxide, and can reduce the overall cost of industrial operations.DescriptionIndustrial processes often output

  13. PV Enterprise Sweden AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Sweden AB Place: Vilshult, Sweden Zip: 290 62 Product: Swedish manufacturer of photovoltaic modules, connection boxes, and installation equipment. Coordinates: 56.355011,...

  14. AB Tehachapi Wind Farm | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    In Service Owner Coram Energy Developer AB Energy Energy Purchaser Southern California Edison Co Location Tehachapi CA Coordinates 35.053289, -118.268631 Show Map Loading...

  15. Advanced Gasification By-Product Utilization

    SciTech Connect

    Rodney Andrews; Aurora Rubel; Jack Groppo; Brock Marrs; Ari Geertsema; Frank Huggins; M. Mercedes Maroto-Valer; Brandie M. Markley; Zhe Lu; Harold Schobert

    2006-08-31

    With the passing of legislation designed to permanently cap and reduce mercury emissions from coal-fired utilities, it is more important than ever to develop and improve upon methods of controlling mercury emissions. One promising technique is carbon sorbent injection into the flue gas of the coal-fired power plant. Currently, this technology is very expensive as costly commercially activated carbons are used as sorbents. There is also a significant lack of understanding of the interaction between mercury vapor and the carbon sorbent, which adds to the difficulty of predicting the amount of sorbent needed for specific plant configurations. Due to its inherent porosity and adsorption properties as well as on-site availability, carbons derived from gasifiers are potential mercury sorbent candidates. Furthermore, because of the increasing restricted use of landfilling, the coal industry is very interested in finding uses for these materials as an alternative to the current disposal practice. The results of laboratory investigations and supporting technical assessments conducted under DOE Subcontract No. DE-FG26-03NT41795 are reported. This contract was with the University of Kentucky Research Foundation, which supports work with the University of Kentucky Center for Applied Energy Research and The Pennsylvania State University Energy Institute. The worked described was part of a project entitled ''Advanced Gasification By-Product Utilization''. This work involved the development of technologies for the separation and characterization of coal gasification slags from operating gasification units, activation of these materials to increase mercury and nitrogen oxide capture efficiency, assessment of these materials as sorbents for mercury and nitrogen oxides, assessment of the potential for leaching of Hg captured by the carbons, analysis of the slags for cement applications, and characterization of these materials for use as polymer fillers. The objectives of this

  16. CRC handbook of agricultural energy potential of developing countries

    SciTech Connect

    Duke, J.A.

    1986-01-01

    This book provides background information on the agroenergetic potential of 65 countries and offers summaries of major crops planted, total area planted, yield per hectare, and total production. Total land area is categorized as to agriculture, forest, and woodland, and is discussed with demographic statistics for each country. The potential for agricultural by-products and biomass to contribute to energy availability is explored, with reference to each major crop. Vegetation and/or economic activity, or soil maps are presented for most countries, as are climatic data, with crop yields and residues which are compared with production elsewhere.

  17. Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei Citation Details In-Document Search Title: Ab Initio Calculations Of Nuclear Reactions And Exotic ...

  18. Network for ab initio Many-body Methods: Development, Education...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Miguel Morales is Prinicipal Investigator on Network for ab initio Many-body Methods: Development, Education and Training. Network for ab initio Many-body Methods: Development,...

  19. Ab Initio Study of Polonium

    SciTech Connect

    Zabidi, Noriza Ahmad; Kassim, Hasan Abu; Shrivastava, Keshav N.

    2008-05-20

    Polonium is the only element with a simple cubic (sc) crystal structure. Atoms in solid polonium sit at the corners of a simple cubic unit cell and no where else. Polonium has a valence electron configuration 6s{sup 2}6p{sup 4} (Z = 84). The low temperature {alpha}-phase transforms into the rhombohedral (trigonal) {beta} structure at {approx}348 K. The sc {alpha}-Po unit cell constant is a = 3.345 A. The beta form of polonium ({beta}-Po) has the lattice parameters, a{sub R} = 3.359 A and a rhombohedral angle 98 deg. 13'. We have performed an ab initio electronic structure calculation by using the density functional theory. We have performed the calculation with and without spin-orbit (SO) coupling by using both the LDA and the GGA for the exchange-correlations. The k-points in a simple cubic BZ are determined by R (0.5, 0.5, 0.5), {gamma} (0, 0, 0), X (0.5, 0, 0), M (0.5, 0.5, 0) and {gamma} (0, 0, 0). Other directions of k-points are {gamma} (0, 0, 0), X (0.5, 0, 0), R (0.5, 0.5, 0.5) and {gamma} (0, 0, 0). The SO splittings of p states at the {gamma} point in the GGA+SO scheme for {alpha}-Po are 0.04 eV and 0.02 eV while for the {beta}-Po these are 0.03 eV and 0.97 eV. We have also calculated the vibrational spectra for the unit cells in both the structures. We find that exchanging of a Po atom by Pb atom produces several more bands and destabilizes the {beta} phase.

  20. Chemical production from industrial by-product gases: Final report

    SciTech Connect

    Lyke, S.E.; Moore, R.H.

    1981-04-01

    The potential for conservation of natural gas is studied and the technical and economic feasibility and the implementation of ventures to produce such chemicals using carbon monoxide and hydrogen from byproduct gases are determined. A survey was performed of potential chemical products and byproduct gas sources. Byproduct gases from the elemental phosphorus and the iron and steel industries were selected for detailed study. Gas sampling, preliminary design, market surveys, and economic analyses were performed for specific sources in the selected industries. The study showed that production of methanol or ammonia from byproduct gas at the sites studied in the elemental phosphorus and the iron and steel industries is technically feasible but not economically viable under current conditions. Several other applications are identified as having the potential for better economics. The survey performed identified a need for an improved method of recovering carbon monoxide from dilute gases. A modest experimental program was directed toward the development of a permselective membrane to fulfill that need. A practical membrane was not developed but further investigation along the same lines is recommended. (MCW)

  1. Plasma furnace treatment of metallurgical by-product streams

    SciTech Connect

    Whellock, J.G.; Heanley, C.P.; Chapman, C.S.

    1997-12-31

    It is a common misconception that plasma furnace technology only has application for exotic and very high temperature processes. With the increasing importance placed on waste minimization and the environmental constraints imposed on heavy metals present in byproducts from mainstream operations, plasma technology is finding widespread application. Tetronics is a premier supplier of plasma tundish heating systems for the steel industry. More recently the company has found growing interest in electric arc furnace dust treatment, lead blast furnace slag treatment and metal recovery, copper, nickel and cobalt scavenging from primary smelter slags, dross treatment, platinum group metals (PGM) recovery from catalysts and vitrification and detoxification of heavy metal contaminated waste byproducts. The principal advantages of the plasma arc technology are the close metallurgical control of the furnace environment, minimal off-gas handling requirements and overall high energy efficiency of the processes. A number of applications in the ferrous and non-ferrous metals industry are described.

  2. Potential Agricultural Uses of Flue Gas Desulfurization Gypsum in the Northern Great Plains

    SciTech Connect

    DeSutter, T.M.; Cihacek, L.J.

    2009-07-15

    Flue gas desulfurization gypsum (FGDG) is a byproduct from the combustion of coal for electrical energy production. Currently, FGDG is being produced by 15 electrical generating stations in Alabama, Florida, Indiana, Iowa, Kentucky, Ohio, North Carolina, South Carolina, Tennessee, Texas, and Wisconsin. Much of this byproduct is used in the manufacturing of wallboard. The National Network for Use of FGDG in Agriculture was initiated to explore alternative uses of this byproduct. In the northern Great Plains (North Dakota, South Dakota, and Montana), FGDG has the potential to be used as a Ca or S fertilizer, as an acid soil ameliorant, and for reclaiming or mitigating sodium-affected soils. Greater than 1.4 million Mg of FGDG could initially be used in these states for these purposes. Flue gas desulfurization gypsum can be an agriculturally important resource for helping to increase the usefulness of problem soils and to increase crop and rangeland production. Conducting beneficial use audits would increase the public awareness of this product and help identify to coal combustion electrical generating stations the agriculturally beneficial outlets for this byproduct.

  3. Economical Recovery of By-products in the Mining Industry

    SciTech Connect

    Berry, J.B.

    2001-12-05

    The U.S. Department of Energy (DOE) Office of Industrial Technologies, Mining Industry of the Future Program, works with the mining industry to further the industry's advances toward environmental and economic goals. Two of these goals are (1) responsible emission and by-product management and (2) low-cost and efficient production (DOE 1998). DOE formed an alliance with the National Mining Association (NMA) to strengthen the basis for research projects conducted to benefit the mining industry. NMA and industry representatives actively participate in this alliance by evaluating project proposals and by recommending research project selection to DOE. Similarly, the National Research Council (NRC) has recently and independently recommended research and technology development opportunities in the mining industry (NRC 2001). The Oak Ridge National Laboratory (ORNL) and Colorado School of Mines engineers conducted one such project for DOE regarding by -product recovery from mining process residue. The results of this project include this report on mining industry process residue and waste with opportunity for by-product recovery. The U.S. mineral processing industry produces over 30,000,000 metric tons per year of process residue and waste that may contain hazardous species as well as valuable by-products. This study evaluates the copper, lead, and zinc commodity sectors which generate between 23,300,000 and 24,000,000 metric tons per year. The distribution of residual elements in process residues and wastes varies over wide ranges* because of variations in the original ore content as it is extracted from the earth's crust. In the earth's crust, the elements of interest to mining fall into two general geochemical classifications, lithophiles and chalcophiles** (Cox 1997). Groups of elements are almost always present together in a given geochemical classification, but the relative amounts of each element are unique to a particular ore body. This paper generally describes

  4. USDA Agricultural Conservation Easement Program

    Energy.gov [DOE]

    The U.S. Department of Agriculture's (USDA's) Agricultural Conservation Easement Program (ACEP) provides financial and technical assistance to help conserve agricultural lands, wetlands, and their related benefits.

  5. Gallivare PhotoVoltaic AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Gallivare PhotoVoltaic AB Jump to: navigation, search Name: Gallivare PhotoVoltaic AB Place: Gllivare, Sweden Zip: 982 28 Product: Swedish manufacturer of PV modules at its...

  6. Ab-initio Reaction Calculations for Carbon-12 (ESP Technical...

    Office of Scientific and Technical Information (OSTI)

    Ab-initio Reaction Calculations for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report Citation Details In-Document Search Title: Ab-initio Reaction ...

  7. The fate of mercury in coal utilization byproducts

    SciTech Connect

    William Aljoe; Thomas Feeley; James Murphy; Lynn Brickett [US Department of Energy's National Energy Technology Laboratory (DOE/NETL), Pittsburgh, PA (US)

    2005-05-01

    The US Department of Energy National Energy Technology Laboratory's (DOE/NETL's) research has helped to further scientific understanding of the environmental characteristics of coal-utilization by-products (CUBs) in both disposal and beneficial utilization applications. The following general observations can be drawn from results of the research that has been carried out to date: There appears to be only minimal mercury release to the environment in typical disposal or utilization applications for CUBs generated using activated carbon injection (ACI) control technologies; There appears to be only minimal mercury release to the environment in typical disposal and utilization applications for CUBs generated using wet FGD control technologies. The potential release of mercury from wet FGD gypsum during the manufacture of wallboard is still under evaluation; The amount of mercury leached from CUB samples tested by DOE/NETL is significantly lower than the federal drinking water standards and water quality criteria for the protection of aquatic life; in many cases, leachate concentrations were below the standard test method detection limits. DOE/NETL will continue to partner with industry and other key stakeholders in carrying out research to better understand the fate of mercury and other trace elements in the byproducts from coal combustion. 16 refs., 6 tabs.

  8. Agricultural Marketing Toolkit

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Agricultural-Marketing-Toolkit Sign In About | Careers | Contact | Investors | bpa.gov Search Policy & Reporting Expand Policy & Reporting EE Sectors Expand EE Sectors...

  9. Geotechnical characterization of several coal combustion by-products

    SciTech Connect

    Zhang, M.; Feng, A.; Deschamps, R.

    1996-11-01

    The generation of coal combustion by-products (CCBPs) by utility companies and private industries is increasing and the trend is expected to continue in the foreseeable future. A large roadway embankment is currently under construction using several CCBPs as structural fill. The project site is located on the Purdue University campus in West Lafayette, Indiana. A paved road will be constructed on the crest of this embankment to extend Russell Street, providing convenient access to the southern expansion of Purdue University`s campus. The embankment is approximately 700 feet in length, with a maximum crest height of about 40 feet. The crest will be about 50 feet wide and a maximum base width of 250 feet. A comprehensive geotechnical laboratory testing and field monitoring program is being implemented to evaluate the physical and mechanical characteristics of various CCBPs and to predict the performance of the embankment during and after construction. Preliminary geotechnical laboratory testing results are presented in this paper.

  10. Clean coal technology. Coal utilisation by-products

    SciTech Connect

    2006-08-15

    The need to remove the bulk of ash contained in flue gas from coal-fired power plants coupled with increasingly strict environmental regulations in the USA result in increased generation of solid materials referred to as coal utilisation by-products, or CUBs. More than 40% of CUBs were sold or reused in the USA in 2004 compared to less than 25% in 1996. A goal of 50% utilization has been established for 2010. The American Coal Ash Association (ACCA) together with the US Department of Energy's Power Plant Improvement Initiative (PPPI) and Clean Coal Power Initiative (CCPI) sponsor a number of projects that promote CUB utilization. Several are mentioned in this report. Report sections are: Executive summary; Introduction; Where do CUBs come from?; Market analysis; DOE-sponsored CUB demonstrations; Examples of best-practice utilization of CUB materials; Factors limiting the use of CUBs; and Conclusions. 14 refs., 1 fig., 5 tabs., 14 photos.

  11. Ab initio non-relativistic spin dynamics

    SciTech Connect

    Ding, Feizhi; Goings, Joshua J.; Li, Xiaosong; Frisch, Michael J.

    2014-12-07

    Many magnetic materials do not conform to the (anti-)ferromagnetic paradigm where all electronic spins are aligned to a global magnetization axis. Unfortunately, most electronic structure methods cannot describe such materials with noncollinear electron spin on account of formally requiring spin alignment. To overcome this limitation, it is necessary to generalize electronic structure methods and allow each electron spin to rotate freely. Here, we report the development of an ab initio time-dependent non-relativistic two-component spinor (TDN2C), which is a generalization of the time-dependent Hartree-Fock equations. Propagating the TDN2C equations in the time domain allows for the first-principles description of spin dynamics. A numerical tool based on the Hirshfeld partitioning scheme is developed to analyze the time-dependent spin magnetization. In this work, we also introduce the coupling between electron spin and a homogenous magnetic field into the TDN2C framework to simulate the response of the electronic spin degrees of freedom to an external magnetic field. This is illustrated for several model systems, including the spin-frustrated Li{sub 3} molecule. Exact agreement is found between numerical and analytic results for Larmor precession of hydrogen and lithium atoms. The TDN2C method paves the way for the ab initio description of molecular spin transport and spintronics in the time domain.

  12. Ab initio multireference in-medium similarity renormalization...

    Office of Scientific and Technical Information (OSTI)

    group calculations of even calcium and nickel isotopes Citation Details In-Document Search Title: Ab initio multireference in-medium similarity renormalization group ...

  13. Kentucky Department of Agriculture

    Energy.gov [DOE]

    At the August 7, 2008 quarterly joint Web conference of DOE's Biomass and Clean Cities programs, Wilbur Frye (Office of Consumer & Environmental Protection, Kentucky Department of Agriculture) described Biofuel Quality Testing in Kentucky.

  14. Ab Initio Calculation of the Hoyle State

    SciTech Connect

    Epelbaum, Evgeny; Krebs, Hermann; Lee, Dean; Meissner, Ulf-G.

    2011-05-13

    The Hoyle state plays a crucial role in the helium burning of stars heavier than our Sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a half century ago nuclear theorists have not yet uncovered the nature of this state from first principles. In this Letter we report the first ab initio calculation of the low-lying states of carbon-12 using supercomputer lattice simulations and a theoretical framework known as effective field theory. In addition to the ground state and excited spin-2 state, we find a resonance at -85(3) MeV with all of the properties of the Hoyle state and in agreement with the experimentally observed energy.

  15. Discovering chemistry with an ab initio nanoreactor

    DOE PAGES [OSTI]

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S.; Martínez, Todd J.

    2014-11-02

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provides detailed physical insight. While theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor – a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor we show new pathways for glycine synthesis frommore » primitive compounds proposed to exist on the early Earth, providing new insight into the classic Urey-Miller experiment. Ultimately, these results highlight the emergence of theoretical and computational chemistry as a tool for discovery in addition to its traditional role of interpreting experimental findings.« less

  16. UTILIZATION OF LOW NOx COAL COMBUSTION BY-PRODUCTS

    SciTech Connect

    J.Y. Hwang; X. Huang; M.G. McKimpson; R.E. Tieder; A.M. Hein; J.M. Gillis; D.C. Popko; K.L. Paxton; Z. Li; X. Liu; X. Song; R.I. Kramer

    1998-12-01

    Low NO{sub x} combustion practices are critical for reducing NO{sub x} emissions from power plants. These low NO{sub x} combustion practices, however, generate high residual carbon contents in the fly ash produced. These high carbon contents threaten utilization of this combustion by-product. This research has successfully developed a separation technology to render fly ash into useful, quality-controlled materials. This technology offers great flexibility and has been shown to be applicable to all of the fly ashes tested (more than 10). The separated materials can be utilized in traditional fly ash applications, such as cement and concrete, as well as in nontraditional applications such as plastic fillers, metal matrix composites, refractories, and carbon adsorbents. Technologies to use beneficiated fly ash in these applications are being successfully developed. In the future, we will continue to refine the separation and utilization technologies to expand the utilization of fly ash. The disposal of more than 31 million tons of fly ash per year is an important environmental issue. With continued development, it will be possible to increase economic, energy and environmental benefits by re-directing more of this fly ash into useful materials.

  17. Landslide remediation on Ohio State Route 83 using clean coal combustion by-products

    SciTech Connect

    Payette, R.; Chen, Xi You; Wolfe, W.; Beeghly, J.

    1995-12-31

    The disposal of flue gas desulfurization (FGD) by-products has become a major concern as issues of emission cleansing and landfill costs continue to rise. Laboratory tests conducted at the Ohio State University have shown that dry FGD by-products possess certain engineering properties that have proven desirable in a number of construction uses. As a follow on to the laboratory program, a field investigation into engineering uses of dry FGD wastes was initiated. In the present work, an FGD by-product was used to reconstruct the failed portion of a highway embankment. The construction process and the stability of the repaired embankment are examined.

  18. DEVELOPMENT OF ACTIVATED CARBONS FROM COAL COMBUSTION BY-PRODUCTS

    SciTech Connect

    Harold H. Schobert; M. Mercedes Maroto-Valer; Zhe Lu

    2003-09-30

    The increasing role of coal as a source of energy in the 21st century will demand environmental and cost-effective strategies for the use of coal combustion by-products (CCBPs), mainly unburned carbon in fly ash. Unburned carbon is nowadays regarded as a waste product and its fate is mainly disposal, due to the present lack of efficient routes for its utilization. However, unburned carbon is a potential precursor for the production of adsorbent carbons, since it has gone through a devolatilization process while in the combustor, and therefore, only requires to be activated. Accordingly, the principal objective of this work was to characterize and utilize the unburned carbon in fly ash for the production of activated carbons. The unburned carbon samples were collected from different combustion systems, including pulverized utility boilers, a utility cyclone, a stoker, and a fluidized bed combustor. LOI (loss-on-ignition), proximate, ultimate, and petrographic analyses were conducted, and the surface areas of the samples were characterized by N2 adsorption isotherms at 77K. The LOIs of the unburned carbon samples varied between 21.79-84.52%. The proximate analyses showed that all the samples had very low moisture contents (0.17 to 3.39 wt %), while the volatile matter contents varied between 0.45 to 24.82 wt%. The elemental analyses show that all the unburned carbon samples consist mainly of carbon with very little hydrogen, nitrogen, sulfur and oxygen In addition, the potential use of unburned carbon as precursor for activated carbon (AC) was investigated. Activated carbons with specific surface area up to 1075m{sup 2}/g were produced from the unburned carbon. The porosity of the resultant activated carbons was related to the properties of the unburned carbon feedstock and the activation conditions used. It was found that not all the unburned carbon samples are equally suited for activation, and furthermore, their potential as activated carbons precursors could be

  19. Management of by-products from fossil-fired power plants

    SciTech Connect

    Kofod, J.

    1998-07-01

    The world production of by-products from power plants is in excess of 500 Mt/year. Most of it consists of coal fly ash and bottom ash, but an increasing share is made up of by-products from flue gas desulfurization processes. In some countries less than 10% of the by-products are utilized, whereas the utilization ratio is as high as 90% in others. In the EU about half of the by-products is utilized, but according to the EU's policy the degree of utilization should be increased. Coal fly ash can be used in concrete pursuant to the provisions of the European standard EN 450, Fly Ash for Concrete. In addition quality fly ash can be used in the production of cement and gas concrete and in the building industry. Road construction and soil amendment can also make use of this material. Gypsum produced as a result of the flue gas desulfurization process can be used as wall boards, in the building industry and in the production of cement. Also other by-products from the flue gas desulfurization processes can be used for industrial purposes. By-products where utilization is no option will be disposed of. According to the EU's environmental legislation most of the by-products from the power plants are categorized as non-hazardous waste. This papers discusses how to design a landfill deposit for power plant residues in accordance with applicable EU-directives. However, as can be seen from the conclusion it will become increasingly difficult in the future to deposit these residues. This will urge power producers to cooperate with relevant industries to ensure utilization of a larger part of the by-products and to create solutions that will be profitable to both parties.

  20. Agricultural Equipment Technology Conference

    Energy.gov [DOE]

    The 20th Agricultural Equipment Technology Conference will be held Feb. 8–10, 2016, in Louisville, Kentucky. The conference will bring together professionals and experts in the agricultural and biological engineering fields. Bioenergy Technologies Office (BETO) Terrestrial Feedstocks Technology Manager Sam Tagore will be in attendance. Mr. Tagore will moderate a technical session titled “Ash Reduction Strategies for Improving Biomass Feedstock Quality.” The session will include presentations by researchers from Idaho National Laboratory and Oak Ridge National Laboratory supporting BETO, as well as from university and industry.

  1. Alcohol production from agricultural and forestry residues

    SciTech Connect

    Opilla, R.; Dale, L.; Surles, T.

    1980-05-01

    A variety of carbohydrate sources can be used as raw material for the production of ethanol. Section 1 is a review of technologies available for the production of ethanol from whole corn. Particular emphasis is placed on the environmental aspects of the process, including land utilization and possible air and water pollutants. Suggestions are made for technological changes intended to improve the economics of the process as well as to reduce some of the pollution from by-product disposal. Ethanol may be derived from renewable cellulosic substances by either enzymatic or acid hydrolysis of cellulose to sugar, followed by conventional fermentation and distillation. Section 2 is a review of the use of two agricultural residues - corn stover (field stalks remaining after harvest) and straw from wheat crops - as a cellulosic feedstock. Two processes have been evaluated with regard to environmental impact - a two-stage acid process developed by G.T. Tsao of Purdue University and an enzymatic process based on the laboratory findings of C.R. Wilke of the University of California, Berkeley. Section 3 deals with the environmental residuals expected from the manufacture of methyl and ethyl alcohols from woody biomass. The methanol is produced in a gasification process, whereas ethanol is produced by hydrolysis and fermentation processes similar to those used to derive ethanol from cellulosic materials.

  2. Alcohol production from agricultural and forestry residues

    SciTech Connect

    Dale, L; Opilla, R; Surles, T

    1980-09-01

    Technologies available for the production of ethanol from whole corn are reviewed. Particular emphasis is placed on the environmental aspects of the process, including land utilization and possible air and water pollutants. Suggestions are made for technological changes intended to improve the economics of the process as well as to reduce some of the pollution from by-product disposal. Ethanol may be derived from renewable cellulosic substances by either enzymatic or acid hydrolysis of cellulose to sugar, followed by conventional fermentation and distillation. The use of two agricultural residues - corn stover (field stalks remaining after harvest) and straw from wheat crops - is reviewed as a cellulosic feedstock. Two processes have been evaluated with regard to environmental impact - a two-stage acid process developed by G.T. Tsao of Purdue University and an enzymatic process based on the laboratory findings of C.R. Wilke of the University of California, Berkeley. The environmental residuals expected from the manufacture of methyl and ethyl alcohols from woody biomass are covered. The methanol is produced in a gasification process, whereas ethanol is produced by hydrolysis and fermentation processes similar to those used to derive ethanol from cellulosic materials.

  3. Long-term stability of disposed cementitious by-products materials

    SciTech Connect

    McCarthy, G.J.; Longlet, J.J.; Parks, J.A.

    1995-12-31

    There is considerable interest in using cementitious coal combustion by-products in waste disposal applications. Among coal combustion residuals, cementitious materials include high-calcium fly ash, dry process flue gas desulfurization by-products, and {open_quotes}clean coal{close_quotes} by-products (various fluidized bed combustion and sorbent injection by-products that utilize lime or limestone for scrubbing SO{sub 2}). Hydration of almost all of these by-products results in ettringite formation. When formed, ettringite structure phases are effective at immobilizing trace elements in oxyanion speciation, particularly selenite, selenate and borate. However, the long-term stability of the matrix is in question. We have studied the stability of the ettringite-based cement matrices in laboratory tests, and through examining cores obtained from disposed materials ranging in age from one to twelve years. Results relating to the effects of carbonation on ettringite in these hydrated by-products, and to the formation of thaumasite in disposed materials will be presented.

  4. ABS_PDv14.0 beta

    Energy Science and Technology Software Center

    2008-07-30

    ABS_PD stands for Adaptive Background Suppression and Peak Detection algorithm. This algorithm uses an iterative process to simultaneously estimate the background and identify peaks in signals where the bakground is slowly varying relative to the peaks to be detected. This is sone on an automated manner. The algorithm can be applied to many physical processes where the desired signal is superimposed on a background. The main advantage of this algorithm is that the background canmore » be variable and doesn't have to be known. All that is required is that a set of basis function,s capa ble of representing the background, needs to be defined. Depending on the signals to be processed, the basis functions can be as simple as low order polynomials. The current algorithm has polynomials built-in and allows for additional basis functions to be defined by the user. An additional advantage is that the algorithm does not use any derivatives in detection of peaks and thus allows for analysis of noisy data. The noise level in the data is automatically taken into account when setting thresholds for peak detection.« less

  5. Environmentally Safe, Large Volume Utilization Applications for Gasification Byproducts

    SciTech Connect

    J.G. Groppo; R. Rathbone

    2008-06-30

    Samples of gasification by-products produced at Polk Station and Eastman Chemical were obtained and characterized. Bulk samples were prepared for utilization studies by screening at the appropriate size fractions where char and vitreous frit distinctly partitioned. Vitreous frit was concentrated in the +20 mesh fraction while char predominated in the -20+100 mesh fraction. The vitreous frit component derived from each gasifier slag source was evaluated for use as a pozzolan and as aggregate. Pozzolan testing required grinding the frit to very fine sizes which required a minimum of 60 kwhr/ton. Grinding studies showed that the energy requirement for grinding the Polk slag were slightly higher than for the Eastman slag. Fine-ground slag from both gasifiers showed pozzoalnic activity in mortar cube testing and met the ASTM C618 strength requirements after only 3 days. Pozzolanic activity was further examined using British Standard 196-5, and results suggest that the Polk slag was more reactive than the Eastman slag. Neither aggregate showed significant potential for undergoing alkali-silica reactions when used as concrete aggregate with ASTM test method 1260. Testing was conducted to evaluate the use of the frit product as a component of cement kiln feed. The clinker produced was comprised primarily of the desirable components Ca{sub 3}SiO{sub 5} and Ca{sub 2}SiO{sub 4} after raw ingredient proportions were adjusted to reduce the amount of free lime present in the clinker. A mobile processing plant was designed to produce 100 tons of carbon from the Eastman slag to conduct evaluations for use as recycle fuel. The processing plant was mounted on a trailer and hauled to the site for use. Two product stockpiles were generated; the frit stockpile contained 5% LOI while the carbon stockpile contained 62% LOI. The products were used to conduct recycle fuel tests. A processing plant was designed to separate the slag produced at Eastman into 3 usable products. The coarse frit

  6. Electric Dipole Transitions Within The Ab initio No-Core Shell...

    Office of Scientific and Technical Information (OSTI)

    Electric Dipole Transitions Within The Ab initio No-Core Shell Model With Continuum Citation Details In-Document Search Title: Electric Dipole Transitions Within The Ab initio...

  7. Ab-initio Reaction Calculations for Carbon-12 (ESP Technical...

    Office of Scientific and Technical Information (OSTI)

    for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report Citation Details In-Document Search Title: Ab-initio Reaction Calculations for Carbon-12 (ESP ...

  8. OpenAtom -- Ab initio molecular dynamics package

    SciTech Connect

    Roberto Car Mark E. Tuckerman Glenn J. Martyna Nick Nystrom Michael Klein Josep Torrellas Klaus Schulten Jack Dongarra Eric Bohm Abhinav Bhatele Laxmikant Kale Sameer Kumar Anshu Arya Ramprasad Venkataraman

    2008-01-01

    OpenAtom is a highly scalable and portable parallel application for molecular dynamics simulations at the quantum level. It implements the Car-Parrinello ab-initio Molecular Dynamics (CPAIMD) method.

  9. AB INITIO PHASE STABILITY AT HIGH TEMPERATURES AND PRESSURES...

    Office of Scientific and Technical Information (OSTI)

    AND PRESSURES IN THE V-Cr SYSTEM Citation Details In-Document Search Title: AB INITIO PHASE STABILITY AT HIGH TEMPERATURES AND PRESSURES IN THE V-Cr SYSTEM You are ...

  10. Ab Initio Modeling of the Dynamical Stability of HED Plasmas...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion to Astrophysics ... Fusion energy is regarded as a possible long--term energy solution for humanity, capable ...

  11. Spectroscopic signatures of AA' and AB stacking of chemical vapor...

    Office of Scientific and Technical Information (OSTI)

    Also, resonance Raman and photoluminescence spectra of AA' and AB stacked bilayer MoS2 were obtained on Au nanopyramid surfaces under strong plasmon resonance. Both resonance Raman ...

  12. Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics...

    Office of Scientific and Technical Information (OSTI)

    Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study Citation Details In-Document Search Title: ...

  13. Ab initio prediction of superdense tetragonal and monoclinic polymorphs of

    Office of Scientific and Technical Information (OSTI)

    carbon (Journal Article) | SciTech Connect Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon Citation Details In-Document Search This content will become publicly available on November 2, 2017 Title: Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon Authors: Li, Zhen-Zhen ; Wang, Jian-Tao ; Xu, Li-Fang ; Chen, Changfeng Publication Date: 2016-11-02 OSTI Identifier: 1330737 Grant/Contract Number: NA0001982 Type: Publisher's

  14. Advanced SO/sub 2/ control by-product utilization laboratory evaluation: Final report

    SciTech Connect

    Not Available

    1988-09-01

    This report presents the results of an investigation into the utilization potential of by-products from the following advanced SO/sub 2/ control processes: Atmospheric Fluidized Bed Combustion; Calcium Spray Drying; Limestone Furnace Injection; Sodium Sorbent Injection; and Calcium Sorbent Injection. Utilization applications identified as potentially feasible (from both technical and market perspectives) in the preliminary investigation (EPRI CS-5269) were evaluated through small-scale laboratory testing. The applications considered were primarily low to medium technology process and medium to high volume use applications. The laboratory test results were evaluated in concert with by-product physical, chemical and extract characteristics (developed during EPRI Research Project 2708-1) and a market assessment. Then, an economic evaluation was performed for each utilization application based upon a typical or hypothetical by-product marketing situation in which an advanced SO/sub 2/ control by-product could be substituted for a competing material on a local project or in a local product. Finally, based on the major factors considered in this project (laboratory characterization, technical feasibility evaluation, and economic and market assessments), the utilization potential for each application considered was rated as high, medium or low, and future research needs were identified. The following utilization applications were found to have a high potential for the majority of the calcium-based advanced SO/sub 2/ control by-products: road base, soil and sludge stabilization and grout applications. 76 refs., 18 figs., 70 tabs.

  15. Design manual for management of solid by-products from advanced coal technologies

    SciTech Connect

    1994-10-01

    Developing coal conversion technologies face major obstacles in byproduct management. This project has developed several management strategies based on field trials of small-scale landfills in an earlier phase of the project, as well as on published/unpublished sources detailing regulatory issues, current industry practice, and reuse opportunities. Field testing, which forms the basis for several of the disposal alternatives presented in this design manual, was limited to byproducts from Ca-based dry SO{sub 2} control technologies, circulating fluidized bed combustion ash, and bubbling bed fluidized bed combustion ash. Data on byproducts from other advanced coal technologies and on reuse opportunities are drawn from other sources (citations following Chapter 3). Field results from the 5 test cases examined under this project, together with results from other ongoing research, provide a basis for predictive modeling of long-term performance of some advanced coal byproducts on exposure to ambient environment. This manual is intended to provide a reference database and development plan for designing, permitting, and operating facilities where advanced coal technology byproducts are managed.

  16. Technical support for the Ohio Coal Technology Program. Volume 1, Baseline of knowledge concerning by-product characteristics: Final report

    SciTech Connect

    Olfenbuttel, R.; Clark, S.; Helper, E.; Hinchee, R.; Kuntz, C.; Means, J.; Oxley, J.; Paisley, M.; Rogers, C.; Sheppard, W.; Smolak, L.

    1989-08-28

    This report was prepared for the Ohio Coal Development Office (OCDO) under Grant Agreement No. CDO/R-88-LRl and comprises two volumes. Volume I presents data on the chemical, physical, and leaching characteristics of by-products from a wide variety of clean coal combustion processes. Volume II consists of a discussion of (a) process modification waste minimization opportunities and stabilization considerations; (b) research and development needs and issues relating to clean coal combustion technologies and by-products; (c) the market potential for reusing or recycling by-product materials; and (d) regulatory considerations relating to by-product disposal or reuse.

  17. Reuse of nuclear byproducts, NaF and HF in metal glass industries

    SciTech Connect

    Park, J.W.; Lee, H.W.; Yoo, S.H.; Moon, H.S.; Cho, N.C.

    1997-02-01

    A study has been performed to evaluate the radiological safety and feasibility associated with reuse of NaF(Sodium Fluoride) and HF(Hydrofluoric Acid) which are generated as byproducts from the nuclear fuel fabrication process. The investigation of oversea`s experience reveals that the byproduct materials are most often used in the metal and glass industries. For the radiological safety evaluation, the uranium radioactivities in the byproduct materials were examined and shown to be less than radioactivities in natural materials. The radiation doses to plant personnel and the general public were assessed to be very small and could be ignored. The Korea nuclear regulatory body permits the reuse of NaF in the metal industry on the basis of associated radioactivity being {open_quote}below regulatory concern{close_quote}. HF is now under review for reuse acceptability in the steel and glass industries.

  18. IGCC and PFBC By-Products: Generation, Characteristics, and Management Practices

    SciTech Connect

    Pflughoeft-Hassett, D.F.

    1997-09-01

    The following report is a compilation of data on by-products/wastes from clean coal technologies, specifically integrated gasification combined cycle (IGCC) and pressurized fluidized-bed combustion (PFBC). DOE had two objectives in providing this information to EPA: (1) to familiarize EPA with the DOE CCT program, CCT by-products, and the associated efforts by DOE contractors in the area of CCT by-product management and (2) to provide information that will facilitate EPA's effort by complementing similar reports from industry groups, including CIBO (Council of Industrial Boiler Owners) and EEI USWAG (Edison Electric Institute Utility Solid Waste Activities Group). The EERC cooperated and coordinated with DOE CCT contractors and industry groups to provide the most accurate and complete data on IGCC and PFBC by-products, although these technologies are only now being demonstrated on the commercial scale through the DOE CCT program.

  19. Sustainable Agriculture Network | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Agriculture Network Jump to: navigation, search Logo: Sustainable Agriculture Network Name: Sustainable Agriculture Network Website: clima.sanstandards.org References: Sustainable...

  20. Formation of carbon black as a byproduct of pyrolysis of light hydrocarbons in plasma jet

    SciTech Connect

    Chen, H.G.; Zhang, X.B.; Li, F.; Xie, K.C.; Dai, B.; Fan, Y.S.

    1997-12-31

    The light hydrocarbons undergo a complex reaction of flash hydropyrolysis in a DC arc H{sub 2}/Ar plasma jet at atmospheric pressure and average temperatures between 1,500 K and 4,000 K. The raw material was LPG. Acetylene is the major product. Carbon black is a byproduct. Carbon black is characterized with XRD, TEM, and adsorption-and-desorption of liquid nitrogen, respectively. The present work proposes to use the plasma process to replace the classical thermal process in order to produce acetylene directly from LPG with carbon black being a byproduct.

  1. Simulation of compliance choices for the disinfection by-products regulatory impact analysis

    SciTech Connect

    Gelderloos, A.B.; Harrington, G.W.; Owen, D.M.; Regli, S.; Schaefer, J.K.

    1992-01-01

    The U.S. EPA is in the process of developing regulations designed to limit the concentrations of disinfectants and their by-products in drinking water systems. The objective of regulatory analysis is to determine the potential impacts of implementing different regulatory options. This paper describes one aspect of this analysis.

  2. Multiple time step integrators in ab initio molecular dynamics

    SciTech Connect

    Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

    2014-02-28

    Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy.

  3. Towards SiC Surface Functionalization: An Ab Initio Study

    SciTech Connect

    Cicero, G; Catellani, A

    2005-01-28

    We present a microscopic model of the interaction and adsorption mechanism of simple organic molecules on SiC surfaces as obtained from ab initio molecular dynamics simulations. Our results open the way to functionalization of silicon carbide, a leading candidate material for bio-compatible devices.

  4. Naturally occurring radionuclides in agricultural products: An overview

    SciTech Connect

    Hanlon, E.A.

    1994-07-01

    Low levels of naturally occurring radionuclides exist in phosphatic clays, a by-product of phosphatic mining and beneficiation processes. Concerns about these radionuclides entering the human food chain were an immediate research priority before the phosphate clays could be reclaimed for intensive agricultural purposes. Efforts included the assembly of a large body of data from both sons and plants, part of which were produced by the Polk County (Florida) Mined Lands Agricultural Research/Demonstration Project MLAR/DP. Additional detailed studies involving dairy and beef cattle (Bos taurus) were conducted by researchers working with the MLAR/DP. A national symposium was conducted in which data concerning the MLAR/DP work and other research projects also dealing with naturally occurring radionuclides in agriculture could be discussed. The symposium included invited review papers dealing with the identification of radionuclide geological origins, the geochemistry and movement of radionuclides within the environment, mechanisms of plant uptake, entry points into the food chain, and evaluation of dose and risk assessment to the consumer of low levels of radionuclides. The risk to human health of an individual obtaining 0.1 of his or her dietary intake from crops produced on phosphatic clays increased by 1 in 5 x 10{sup 6}/yr above a control individual consuming no food grown on phosphatic clays. Leaf tissues were found to be generally higher than fruit, grain, or root tissues. The natural range in radionuclide content among various food types was greater than the difference in radionuclides content between the same food produced on phosphatic clays vs. natural soils. 19 refs.

  5. CHARACTERIZATION OF COAL COMBUSTION BY-PRODUCTS FOR THE RE-EVOLUTION OF MERCURY INTO ECOSYSTEMS

    SciTech Connect

    A.M. Schwalb; J.A. Withum

    2003-07-01

    There is some concern that mercury (Hg) in coal combustion by-products can be emitted into the environment during processing to other products, by volatilization or by dissolution into groundwater. This perception may limit the opportunities to use coal combustion by-products after disposal in recycle/reuse applications. In this program, CONSOL Energy Inc., Research & Development (CONSOL) is conducting a comprehensive sampling and analytical program to address this concern. The objective is to evaluate the potential for Hg emissions by leaching or volatilization, and to provide data that will allow a scientific assessment of the issue. The main activities for this quarter were: the re-volatilization study was continued; the literature review was updated; and the ground water study was continued.

  6. Electric Dipole Transitions Within The Ab initio No-Core Shell...

    Office of Scientific and Technical Information (OSTI)

    Within The Ab initio No-Core Shell Model With Continuum Citation Details In-Document Search Title: Electric Dipole Transitions Within The Ab initio No-Core Shell Model With ...

  7. Management of dry flue gas desulfurization by-products in underground mines

    SciTech Connect

    Sevim, H.

    1997-06-01

    Disposal of coal combustion by-products (CCBs) in an environmentally sound manner is a major issue facing the coal and utility industries in the US today. Disposal into abandoned sections of underground coal mines may overcome many of the surface disposal problems along with added benefits such as mitigation of subsidence and acid mine drainage. However, many of the abandoned underground coal mines are located far from power plants, requiring long distance hauling of by-products which will significantly contribute to the cost of disposal. For underground disposal to be economically competitive, the transportation and handling cost must be minimized. This requires careful selection of the system and optimal design for efficient operation. The materials handling and system economics research addresses these issues. Transportation and handling technologies for CCBs were investigated from technical, environmental and economic points of view. Five technologies were found promising: (1) Pneumatic Trucks, (2) Pressure Differential Rail Cars, (3) Collapsible Intermodal Containers, (4) Cylindrical Intermodal Tanks, and (5) Coal Hopper Cars with Automatic Retractable Tarping. The first two technologies are currently being utilized in transporting by-products from power plants to disposal sites, whereas the next three are either in development or in conceptualization phases. In this research project, engineering design and cost models were developed for the first four technologies. The engineering design models are in the form of spreadsheets and serve the purpose of determining efficient operating schedules and sizing of system components.

  8. CHARACTERIZATION OF COAL COMBUSTION BY-PRODUCTS FOR THE RE-EVOLUTION OF MERCURY INTO ECOSYSTEMS

    SciTech Connect

    J.A. Withum; R.M. Statnick

    2001-09-01

    EPA and state environmental agencies are suggesting that mercury (Hg) in coal combustion by-products is re-emitted into local ecosystems by additional processing to final products (i.e., wallboard, etc.), by dissolution into groundwater, or by reactions with anaerobic bacteria. This perception may limit the opportunities to use coal combustion by-products in recycle/reuse applications. In this program, CONSOL Energy is conducting a comprehensive sampling and analytical program to address this concern. If the results of this work demonstrate that re-emissions of Hg from waste disposal and by-product utilization are over-stated, additional regulations regarding coal combustion, waste disposal, and waste material utilization will not be required. This will result in continued low energy cost that is beneficial to the national economy and stability of local economies that are dependent on coal. In this quarter, laboratory equipment was assembled and blank test runs were made, manufactured aggregate and spray dryer ash samples were collected and leached, and fly ash and FGD slurry samples from an Ohio bituminous coal-fired utility were collected for leaching.

  9. Ab initio calculations of light-ion fusion reactions

    SciTech Connect

    Hupin, G.; Quaglioni, S.; Navratil, P.

    2012-10-20

    The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. Above all nuclear scattering and reactions, which require the solution of the many-body quantum-mechanical problem in the continuum, represent an extraordinary theoretical as well as computational challenge for ab initio approaches. The ab initio No-Core Shell Model/Resonating-Group Method (NCSM/RGM) complements a microscopic cluster technique with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach is capable of describing simultaneously both bound and scattering states in light nuclei. Recent applications to light nuclei scattering and fusion reactions relevant to energy production in stars and Earth based fusion facilities, such as the deuterium-{sup 3}He fusion, are presented. Progress toward the inclusion of the three nucleon force into the formalism is outlined.

  10. Multiplex detection of agricultural pathogens

    DOEpatents

    McBride, Mary Teresa; Slezak, Thomas Richard; Messenger, Sharon Lee

    2010-09-14

    Described are kits and methods useful for detection of seven agricultural pathogens (BPSV; BHV; BVD; FMDV; BTV; SVD; and VESV) in a sample. Genomic sequence information from 7 agricultural pathogens was analyzed to identify signature sequences, e.g., polynucleotide sequences useful for confirming the presence or absence of a pathogen in a sample. Primer and probe sets were designed and optimized for use in a PCR based, multiplexed Luminex assay to successfully identify the presence or absence of pathogens in a sample.

  11. Multiplex detection of agricultural pathogens

    SciTech Connect

    Siezak, Thomas R.; Gardner, Shea; Torres, Clinton; Vitalis, Elizabeth; Lenhoff, Raymond J.

    2013-01-15

    Described are kits and methods useful for detection of agricultural pathogens in a sample. Genomic sequence information from agricultural pathogens was analyzed to identify signature sequences, e.g., polynucleotide sequences useful for confirming the presence or absence of a pathogen in a sample. Primer and probe sets were designed and optimized for use in a PCR based, multiplexed Luminex assay and/or an array assay to successfully identify the presence or absence of pathogens in a sample.

  12. Land application uses of dry FGD by-products. [Quarterly report, January 1, 1994--March 31, 1994

    SciTech Connect

    Dick, W.A.; Beeghly, J.H.

    1994-08-01

    This report contains three separate monthly reports on the progress to use flue gas desulfurization by-products for the land reclamation of an abandoned mine site in Ohio. Data are included on the chemical composition of the residues, the cost of the project, as well as scheduling difficulties and efforts to allay the fears of public officials as to the safety of the project. The use of by-products to repair a landslide on State Route 541 is briefly discussed.

  13. Ab initio study of small vacancy complexes in beryllium

    SciTech Connect

    Ganchenkova, M. G.

    2007-02-01

    The paper presents the results of ab initio calculations of formation energies of vacancy and small vacancy complexes in beryllium. Particular attention is paid to the justification of the relevant computation parameters and the evaluation of the total and vacancy formation energy convergence. The vacancy formation energy of {approx}0.8 eV is predicted. The formation of divacancies from individual vacancies is found to be energetically unfavorable irrespective of the divacancy orientation in the lattice.

  14. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

    SciTech Connect

    Draayer, Jerry P.

    2014-09-28

    We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

  15. Oregon Department of Agriculture | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Agriculture Jump to: navigation, search Name: Oregon Department of Agriculture Address: 635 Capitol St NE Place: Salem, Oregon Zip: 97301 Phone Number: 503-986-4550 Website:...

  16. Wyoming Department of Agriculture | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Agriculture Jump to: navigation, search Name: Wyoming Department of Agriculture Address: 2219 Carey Avenue Place: Cheyenne, Wyoming Zip: 82002 Phone Number: 307-777-7321 Website:...

  17. LEDSGP/sector/Agriculture | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    LEDSGPsectorAgriculture < LEDSGP(Redirected from Agriculture Work Space) Redirect page Jump to: navigation, search REDIRECT LEDSGPsectorAFOLU Retrieved from "http:...

  18. Landslide remediation on Ohio State Route 83 using clean coal combustion by-products

    SciTech Connect

    Payette, R.; Chen, X.Y.; Wolfe, W.; Beeghly, J.

    1995-12-31

    In the present work, a flue gas desulfurization (FGD) by-product was used to reconstruct the failed portion of a highway embankment. The construction process and the stability of the repaired embankment are examined. State Route 83 in Cumberland, Ohio has been damaged by a slow moving slide which has forced the Ohio Department of Transportation to repair the roadway several times. In the most recent repair FGD by-products obtained from American Electric Power`s Tidd PFBC plant were used to construct a wall through the failure plane to prevent further slippage. In order to evaluate the utility of using coal combustion by-products in this type of highway project the site was divided into three test sections. In the first repair section, natural soil removed form the slide area was recompacted and replaced according to standard ODOT construction practices. In the second section the natural soil was field mixed with the Tidd PFBC ash in approximately equal proportions. The third section was all Tidd ash. The three test sections were capped by a layer of compacted Tidd ash or crushed stone to provide a wearing surface to allow ODOT to open the roadway before applying a permanent asphalt surface. Measurement of slope movement as well as water levels and quality have begun at the site in order to evaluate long term project performance. The completion of this project should lead to increased acceptance of FGD materials in construction projects. Monetary savings will be realized in avoiding some of the disposal costs for the waste, as well as in the reduced reliance on alternative engineering materials.

  19. Coke oven gas treatment and by-product plant of Magnitogorsk Integrated Iron and Steel Works

    SciTech Connect

    Egorov, V.N.; Anikin, G.J.; Gross, M.

    1995-12-01

    Magnitogorsk Integrated Iron and Steel Works, Russia, decided to erect a new coke oven gas treatment and by-product plant to replace the existing obsolete units and to improve the environmental conditions of the area. The paper deals with the technological concept and the design requirements. Commissioning is scheduled at the beginning of 1996. The paper describes H{sub 2}S and NH{sub 3} removal, sulfur recovery and ammonia destruction, primary gas cooling and electrostatic tar precipitation, and the distributed control system that will be installed.

  20. Electricity from coal and utilization of coal combustion by-products

    SciTech Connect

    Demirbas, A.

    2008-07-01

    Most electricity in the world is conventionally generated using coal, oil, natural gas, nuclear energy, or hydropower. Due to environmental concerns, there is a growing interest in alternative energy sources for heat and electricity production. The major by-products obtained from coal combustion are fly ash, bottom ash, boiler slag, and flue gas desulfurization (FGD) materials. The solid wastes produced in coal-fired power plants create problems for both power-generating industries and environmentalists. The coal fly ash and bottom ash samples may be used as cementitious materials.

  1. Potential for by-product recovery in geothermal energy operations issue paper

    SciTech Connect

    1982-07-01

    This document identifies and discusses the significant issues raised by the idea of recovering useful by-products from wastes (primarily spent brine) generated during geothermal power production. The physical availability of numerous valuable materials in geothermal brines has captured the interest of geothermal resource developers and other parties ever since their presence was known. The prospects for utilizing huge volumes of highly-saline geothermal brines for electricity generation in the Imperial Valley of California have served to maintain this interest in both private sector and government circles.

  2. TREATMENT OF METAL-LADEN HAZARDOUS WASTES WITH ADVANCED CLEAN COAL TECHNOLOGY BY-PRODUCTS

    SciTech Connect

    James T. Cobb, Jr.; Ronald D. Neufeld; Jana Agostini

    1999-01-01

    This seventeenth quarterly report describes work done during the seventeenth three-month period of the University of Pittsburgh's project on the ''Treatment of Metal-Laden Hazardous Wastes with Advanced Clean Coal Technology By-Products.'' This report describes the activities of the project team during the reporting period. The principal work has focused upon new laboratory evaluation of samples from Phase 1, discussions with MAX Environmental Technologies, Inc., on the field work of Phase 2, giving a presentation, submitting a manuscript and making and responding to one outside contact.

  3. TREATMENT OF METAL-LADEN HAZARDOUS WASTES WITH ADVANCED CLEAN COAL TECHNOLOGY BY-PRODUCTS

    SciTech Connect

    James T. Cobb, Jr.; Ronald D. Neufeld; Jana Agostini

    1999-06-01

    This sixteenth quarterly report describes work done during the sixteenth three-month period of the University of Pittsburgh's project on the ''Treatment of Metal-Laden Hazardous Wastes with Advanced Clean Coal Technology By-Products.'' This report describes the activities of the project team during the reporting period. The principal work has focused upon new laboratory evaluation of samples from Phase 1, discussions with MAX Environmental Technologies, Inc., on the field work of Phase 2, giving a presentation, and making and responding to several outside contacts.

  4. Biomass fuel use in agriculture under alternative fuel prices

    SciTech Connect

    Bjornstad, D.J.; Hillsman, E.L.; Tepel, R.C.

    1984-11-01

    A linear programming model is used to analyze cost-competitiveness of biomass fuels in agricultural applications for the projected year 1990. With all else held constant, the prices of conventional fuels are increased and analytically compared to prices for biomass fuel products across a variety of end uses. Potential penetration of biomass fuels is measured as the share of each conventional fuel for which cost savings could be realized by substituting biomass fuels. This study examines the cost competitiveness of biomass fuels produced on farms, relative to conventional fuels (diesel, gasoline, natural gas, LPG, fuel oil, and electricity), as the prices of conventional fuels change. The study is targeted at the year 1990 and considers only fuel use in the agricultural sector. The method of analysis is to project fuel demands for ten farm operations in the year 1990 and to match these with biomass fuel substitutes from ten feedstock and nine process alternatives. In all, 61 feedstock/process combinations are possible. The matching of fuel demands and biomass fuels occurs in a linear programming model that seeks to meet fuel demands at minimum cost. Two types of biomass fuel facilities are considered, assuming a decentralized fuel distribution system. The first includes on-farm production units such as oil presses, low-Btu gasifiers, biogas digestors and direct combustion units. The second type of facility would be run by a farm co-operative. The primary data describing the biomass technologies are cost per unit output, where costs are calculated as first-year capital charges, plus al l allocable operating expenses, less any by-products of value. All costs assume commercial purchase of equipment. Homemade or makeshift installations are not considered. 1 reference.

  5. Ab-initio study of transition metal hydrides

    SciTech Connect

    Sharma, Ramesh; Shukla, Seema Dwivedi, Shalini Sharma, Yamini

    2014-04-24

    We have performed ab initio self consistent calculations based on Full potential linearized augmented plane wave (FP-LAPW) method to investigate the optical and thermal properties of yttrium hydrides. From the band structure and density of states, the optical absorption spectra and specific heats have been calculated. The band structure of Yttrium metal changes dramatically due to hybridization of Y sp orbitals with H s orbitals and there is a net charge transfer from metal to hydrogen site. The electrical resistivity and specific heats of yttrium hydrides are lowered but the thermal conductivity is slightly enhanced due to increase in scattering from hydrogen sites.

  6. Ab initio Study of He Stability in hcp-Ti

    SciTech Connect

    Dai, Yunya; Yang, Li; Peng, SM; Long, XG; Gao, Fei; Zu, Xiaotao T.

    2010-12-20

    The stability of He in hcp-Ti was studied using ab initio method based on density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms has been used to explain the relative stabilities of He point defects in hcp-Ti. The relative stability of He defects in hcp-Ti is useful for He clustering and bubble nucleation in metal tritides, which provides the basis for development of improved atomistic models.

  7. Succinic Acid as a Byproduct in a Corn-based Ethanol Biorefinery

    SciTech Connect

    MBI International

    2007-12-31

    MBI endeavored to develop a process for succinic acid production suitable for integration into a corn-based ethanol biorefinery. The project investigated the fermentative production of succinic acid using byproducts of corn mill operations. The fermentation process was attuned to include raw starch, endosperm, as the sugar source. A clean-not-sterile process was established to treat the endosperm and release the monomeric sugars. We developed the fermentation process to utilize a byproduct of corn ethanol fermentations, thin stillage, as the source of complex nitrogen and vitamin components needed to support succinic acid production in A. succinogenes. Further supplementations were eliminated without lowering titers and yields and a productivity above 0.6 g l-1 hr-1was achieved. Strain development was accomplished through generation of a recombinant strain that increased yields of succinic acid production. Isolation of additional strains with improved features was also pursued and frozen stocks were prepared from enriched, characterized cultures. Two recovery processes were evaluated at pilot scale and data obtained was incorporated into our economic analyses.

  8. Gas treatment and by-products recovery of Thailand`s first coke plant

    SciTech Connect

    Diemer, P.E.; Seyfferth, W.

    1997-12-31

    Coke is needed in the blast furnace as the main fuel and chemical reactant and the main product of a coke plant. The second main product of the coke plant is coke oven gas. During treatment of the coke oven gas some coal chemicals like tar, ammonia, sulphur and benzole can be recovered as by-products. Since the market prices for these by-products are rather low and often erratic it does not in most cases justify the investment to recover these products. This is the reason why modern gas treatment plants only remove those impurities from the crude gas which must be removed for technical and environmental reasons. The cleaned gas, however, is a very valuable product as it replaces natural gas in steel work furnaces and can be used by other consumers. The surplus can be combusted in the boiler of a power plant. A good example for an optimal plant layout is the new coke oven facility of Thai Special Steel Industry (TSSI) in Rayong. The paper describes the TSSI`s coke oven gas treatment plant.

  9. Stability of gaseous by-products in relation to sampling of SF sub 6 equipment

    SciTech Connect

    James, D.R.; Sauers, I.; Harman, G.; Griffin, G.D.; Ryan, M.

    1990-01-01

    In analyzing gas samples taken from SF{sub 6}-insulated equipment it is generally assumed that the species in question remain stable throughout the sampling process and that the analyses accurately reflect the actual situation in the apparatus being tested. Frequently samples are shipped for analysis which may take from a few days to a few weeks of transit and storage time before testing is performed. Hence the sample must either remain stable over this time frame or at least change in a manner which is well understood in order to have reliable, accurate results. The same is also true for reference standards against which unknown samples are compared or calibrated. Failure to account for stability could lead to false conclusions which, for cases involving highly or moderately toxic compounds, could possibly result in higher exposure levels than expected. Many of the by-products of SF{sub 6} are known to hydrolyze in the gas phase, such as SF{sub 4} (sulfur tetrafluoride), SOF{sub 2} (thionyl fluoride), and SOF{sub 4} (thionyl tetrafluoride). Recently new processes involving decomposition on surfaces have been identified, making such parameters as surface to volume ratio, wall material, and adsorbed moisture, important to the overall sampling and analytical process. This paper discusses the stability by-products in relation to the sampling of SF{sub 6} equipment. 4 refs., 2 figs.

  10. Three-cluster dynamics within an ab initio framework

    DOE PAGES [OSTI]

    Quaglioni, Sofia; Romero-Redondo, Carolina; Navratil, Petr

    2013-09-26

    In this study, we introduce a fully antisymmetrized treatment of three-cluster dynamics within the ab initio framework of the no-core shell model/resonating-group method. Energy-independent nonlocal interactions among the three nuclear fragments are obtained from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with bound-state boundary conditions by means of the hyperspherical-harmonic method on a Lagrange mesh. We discuss the formalism in detail and give algebraic expressions for systems of two single nucleons plus a nucleus. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we apply the method to amore » 4He+n+n description of 6He and compare the results to experiment and to a six-body diagonalization of the Hamiltonian performed within the harmonic-oscillator expansions of the no-core shell model. Differences between the two calculations provide a measure of core (4He) polarization effects.« less

  11. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogs of Ca-based hydrated carbonates monohydrocalcite and ikaite which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.

  12. CHARACTERIZATION OF COAL COMBUSTION BY-PRODUCTS FOR THE RE-EVOLUTION OF MERCURY INTO ECOSYSTEMS

    SciTech Connect

    J.A. Withum; J.E. Locke; S.C. Tseng

    2005-03-01

    There is concern that mercury (Hg) in coal combustion by-products might be emitted into the environment during processing to other products or after the disposal/landfill of these by-products. This perception may limit the opportunities to use coal combustion by-products in recycle/reuse applications and may result in additional, costly disposal regulations. In this program, CONSOL conducted a comprehensive sampling and analytical program to include ash, flue gas desulfurization (FGD) sludge, and coal combustion by-products. This work is necessary to help identify potential problems and solutions important to energy production from fossil fuels. The program objective was to evaluate the potential for mercury emissions by leaching or volatilization, to determine if mercury enters the water surrounding an active FGD disposal site and an active fly ash slurry impoundment site, and to provide data that will allow a scientific assessment of the issue. Toxicity Characteristic Leaching Procedure (TCLP) test results showed that mercury did not leach from coal, bottom ash, fly ash, spray dryer/fabric filter ash or forced oxidation gypsum (FOG) in amounts leading to concentrations greater than the detection limit of the TCLP method (1.0 ng/mL). Mercury was detected at very low concentrations in acidic leachates from all of the fixated and more than half of the unfixated FGD sludge samples, and one of the synthetic aggregate samples. Mercury was not detected in leachates from any sample when deionized water (DI water) was the leaching solution. Mercury did not leach from electrostatic precipitator (ESP) fly ash samples collected during activated carbon injection for mercury control in amounts greater than the detection limit of the TCLP method (1.0 ng/mL). Volatilization tests could not detect mercury loss from fly ash, spray dryer/fabric filter ash, unfixated FGD sludge, or forced oxidation gypsum; the mercury concentration of these samples all increased, possibly due to

  13. Agricultural

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Appendix E.) J. Jennings. ERC Environmental and Energy Services, Co. ERCEPO-49. (190) Empirical Impact Evaluation of the Energy Savings Resulting From BPA's Stage II Irrigation...

  14. Clean-coal technology by-products used in a highway embankment stabilization demonstration project. Master's thesis

    SciTech Connect

    Nodjomian, S.M.

    1994-01-01

    Clean-coal technology by-products are used in a highway embankment demonstration project. This research chronicles the procedures used in the process and analyzes the stability of a repaired highway embankment. The reconstructed slope is analyzed using an Intelligent Discussion Support System that was developed from a slope stability program. Water quality studies are performed and an instrumentation plan is suggested. The calculated factors of safety and the observed embankment performance give indications that the field demonstration project was a success. Long-term monitoring will be the best barometer for determining embankment gross movement and the future of FGD by-products as a stabilizing material.

  15. Mathias Agricultural Energy Efficiency Grant program

    Energy.gov [DOE]

    Mathias Agriculture Energy Efficiency program offered by the Maryland Energy Administration (MEA) provides grants to farms and businesses in agricultural sector to offset 50% of the cost of energ...

  16. Randolph EMC- Agricultural Efficient Lighting Rebate Program

    Energy.gov [DOE]

    Agricultural members of Randolph EMC (REMC) who upgrade to energy-efficientCFL bulbs in agricultural facilities are eligible for an incentive to help cover the initial cost of installation. The...

  17. Non-stoichiometric AB5 alloys for metal hydride electrodes

    DOEpatents

    Reilly, James J.; Adzic, Gordana D.; Johnson, John R.; Vogt, Thomas; McBreen, James

    2001-01-01

    The present invention provides a non-stoichiometric alloy comprising a composition having the formula AB.sub.5+X an atomic ratio wherein A is selected from the group consisting of the rare earth metals, yttrium, mischmetal, or a combination thereof; B is nickel and tin, or nickel and tin and at least a third element selected from the group consisting of the elements in group IVA of the periodic table, aluminum, manganese, iron, cobalt, copper, antimony or a combination thereof; X is greater than 0 and less than or equal to about 2.0; and wherein at least one substituted A site is occupied by at least one of the B elements. An electrode incorporating said alloy and an electrochemical cell incorporating said electrode are also described.

  18. Ab initio study of helium behavior in titanium tritides

    SciTech Connect

    Liang, J. H.; Dai, Yunya; Yang, Li; Peng, SM; Fan, K. M.; Long, XG; Zhou, X. S.; Zu, Xiaotao; Gao, Fei

    2013-03-01

    Ab initio calculations based on density functional theory have been performed to investigate the relative stability of titanium tritides and the helium behavior in stable titanium tritides. The results show that the β-phase TiT1.5 without two tritium along the [100] direction (TiT1.5[100]) is more stable than other possible structures. The stability of titanium tritides decrease with the increased generation of helium in TiT1.5[100]. In addition, helium generated by tritium decay prefers locating at a tetrahedral site, and favorably migrates between two neighbor vacant tetrahedral sites through an intermediate octahedral site in titanium tritides, with a migration energy of 0.23 eV. Furthermore, helium is easily accumulated on a (100) plane in β-phase TiT1.5[100].

  19. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    SciTech Connect

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly

  20. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    DOE PAGES [OSTI]

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation butmore » otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One

  1. Industrial and Agricultural Production Efficiency Program | Department...

    Energy.gov [DOE] (indexed site)

    food processing, cold storage, agricultural, greenhouses, irrigation districts, and waterwastewater treatment. Standard prescriptive incentives include lighting, green motor...

  2. Environmental chamber measurements of mercury flux from coal utilization by-products

    SciTech Connect

    Pekney, Natalie J.; Martello, Donald; Schroeder, Karl; Granite, Evan

    2009-05-01

    An environmental chamber was constructed to measure the mercury flux from coal utilization by-product (CUB) samples. Samples of fly ash, FGD gypsum, and wallboard made from FGD gypsum were tested under both dark and illuminated conditions with or without the addition of water to the sample. Mercury releases varied widely, with 7- day experiment averages ranging from -6.8 to 73 ng/m(2) h for the fly ash samples and -5.2 to 335 ng/m(2) h for the FGD/wallboard samples. Initial mercury content, fly ash type, and light exposure had no observable consistent effects on the mercury flux. For the fly ash samples, the effect of a mercury control technology was to decrease the emission. For three of the four pairs of FGD gypsum and wallboard samples, the wallboard sample released less (or absorbed more) mercury than the gypsum.

  3. Environmental chamber measurements of mercury flux from coal utilization by-products

    SciTech Connect

    Pekney, N.J.; Martello, D.V.; Schroeder, K.T.; Granite, E.J.

    2009-05-01

    An environmental chamber was constructed to measure the mercury flux from coal utilization by-product (CUB) samples. Samples of fly ash, FGD gypsum, and wallboard made from FGD gypsum were tested under both dark and illuminated conditions with or without the addition of water to the sample. Mercury releases varied widely, with 7-day experiment averages ranging from -6.8 to 73 ng/m2 h for the fly ash samples and -5.2 to 335 ng/m2 h for the FGD/wallboard samples. Initial mercury content, fly ash type, and light exposure had no observable consistent effects on the mercury flux. For the fly ash samples, the effect of a mercury control technology was to decrease the emission. For three of the four pairs of FGD gypsum and wallboard samples, the wallboard sample released less (or absorbed more) mercury than the gypsum.

  4. Kinetic Model for the Radical Degradation of Tri-Halonitromethane Disinfection Byproducts in Water

    SciTech Connect

    Stephen P. Mezyk; Bruce J. Mincher; William J. Cooper; S. Kirkham Cole; Robert V. Fox; Pieror R. Gardinali

    2012-10-01

    The halonitromethanes (HNMs) are byproducts of the ozonation and chlorine/chloramine treatment of drinking waters. Although typically occurring at low concentrations HNMs have high cytotoxicity and mutagenicity, and may therefore represent a significant human health hazard. In this study, we have investigated the radical based mineralization of fully-halogenated HNMs in water using the congeners bromodichloronitromethane and chlorodibromonitromethane. We have combined absolute reaction rate constants for their reactions with the hydroxyl radical and the hydrated electron as measured by electron pulse radiolysis and analytical measurements of stable product concentrations obtained by 60Co steady-state radiolysis with a kinetic computer model that includes water radiolysis reactions and halide/nitrogen oxide radical chemistry to fully elucidate the reaction pathways of these HNMs. These results are compared to our previous similar study of the fully chlorinated HNM chloropicrin. The full optimized computer model, suitable for predicting the behavior of this class of compounds in irradiated drinking water is provided.

  5. Current regulatory and licensing status for byproduct sources, facilities and applications

    SciTech Connect

    Tingey, G.L.; Jensen, G.A.; Hazelton, R.F.

    1985-02-01

    Public use of nuclear byproducts, especially radioactive isotopes, will require approval by various regulatory agencies. Use of cesium-137 as an irradiation source for sterilizing medical products will require US Nuclear Regulatory Commission (NRC) approval. Two applications have been filed with NRC, and approval is expected soon. Widespread use of irradiation for food products depends on a favorable ruling by the Food and Drug Administration (FDA). A ruling is pending that would permit irradiation of fruits and vegetables up to 100 krad. NRC also controls the use of isotopes in remote power generators, but little regulatory action has been required in recent years. Recent development of radioluminescent (RL) lighting for runway lights has led to interest by commercial manufacturers. At the present time, a license has been issued to at least one manufacturer for sale of tritium-powered runway lights. 28 refs., 1 fig.

  6. Principal decomposition by-products generated at various abnormalities in gas-insulated transformers

    SciTech Connect

    Mukaiyama, Y.; Takagi, I.; Ishihara, H. ); Kudo, A.; Makino, Y.; Hosokawa, N. )

    1994-10-01

    Gas analysis provides a promising means for a diagnosis of gas-insulated equipment. Although many studies have been concentrated on SF[sub 6] gas decomposition, they were mostly related to the faults in GIS systems and not directly applicable to gas-insulated transformers, who have much complicated material structure. An experimental survey over decomposition by-products at various abnormal conditions was carried out by use of simulating models to develop a diagnostic method for gas-insulated transformers based on gas and ion chromatograph analyses. Major components characteristic to each abnormality, such SO[sub 2] on metal overheat, SO[sub 2]F[sub 2] on partial discharges, etc. were identified by the experiments.

  7. Proinflammatory adipokine leptin mediates disinfection byproduct bromodichloromethane-induced early steatohepatitic injury in obesity

    SciTech Connect

    Das, Suvarthi; Kumar, Ashutosh; Seth, Ratanesh Kumar; Tokar, Erik J.; Kadiiska, Maria B.; Waalkes, Michael P.; Mason, Ronald P.; Chatterjee, Saurabh

    2013-06-15

    Today's developed world faces a major public health challenge in the rise in the obese population and the increased incidence in fatty liver disease. There is a strong association among diet induced obesity, fatty liver disease and development of nonalcoholic steatohepatitis but the environmental link to disease progression remains unclear. Here we demonstrate that in obesity, early steatohepatitic lesions induced by the water disinfection byproduct bromodichloromethane are mediated by increased oxidative stress and leptin which act in synchrony to potentiate disease progression. Low acute exposure to bromodichloromethane (BDCM), in diet-induced obesity produced oxidative stress as shown by increased lipid peroxidation, protein free radical and nitrotyrosine formation and elevated leptin levels. Exposed obese mice showed histopathological signs of early steatohepatitic injury and necrosis. Spontaneous knockout mice for leptin or systemic leptin receptor knockout mice had significantly decreased oxidative stress and TNF-? levels. Co-incubation of leptin and BDCM caused Kupffer cell activation as shown by increased MCP-1 release and NADPH oxidase membrane assembly, a phenomenon that was decreased in Kupffer cells isolated from leptin receptor knockout mice. In obese mice that were BDCM-exposed, livers showed a significant increase in Kupffer cell activation marker CD68 and, increased necrosis as assessed by levels of isocitrate dehydrogenase, events that were decreased in the absence of leptin or its receptor. In conclusion, our results show that exposure to the disinfection byproduct BDCM in diet-induced obesity augments steatohepatitic injury by potentiating the effects of leptin on oxidative stress, Kupffer cell activation and cell death in the liver. - Highlights: ? BDCM acute exposure sensitizes liver to increased free radical stress in obesity. ? BDCM-induced higher leptin contributes to early steatohepatitic lesions. ? Increased leptin mediates protein radical

  8. Management of dry gas desulfurization by-products in underground mines. Quarterly report, October 1--December 31, 1996

    SciTech Connect

    1996-12-31

    The objective is to develop and demonstrate two technologies for the placement of coal combustion by-products in abandoned underground coal mines, and to assess the environmental impact of these technologies for the management of coal combustion by-products. The two technologies for the underground placement that will be developed and demonstrated are: (1) pneumatic placement using virtually dry coal combustion by-products, and (2) hydraulic placement using a paste mixture of combustion by-products with about 70% solids. Phase 2 of the overall program began April 1, 1996. The principal objective of Phase 2 is to develop and fabricate the equipment for both the pneumatic and hydraulic placement technologies, and to conduct a limited, small-scale shakedown test of the pneumatic and hydraulic placement equipment. The shakedown test originally was to take place on the surface, in trenches dug for the tests. However, after a thorough study it was decided, with the concurrence of DOE-METC, to drill additional injection wells and conduct the shakedown tests underground. This will allow a more thorough test of the placement equipment.

  9. Task 1.13 - Data Collection and Database Development for Clean Coal Technology By-Product Characteristics and Management Practices

    SciTech Connect

    Debra F. Pflughoeft-Hassett

    1998-02-01

    U.S. Department of Energy Federal Energy Technology Center-Morgantown (DOE FETC) efforts in the areas of fossil fuels and clean coal technology (CCT) have included involvement with both conventional and advanced process coal conversion by-products. In 1993, DOE submitted a Report to Congress on "Barriers to the Increased Utilization of Coal Combustion Desulfurization Byproducts by Governmental and Commercial Sectors" that provided an outline of activities to remove the barriers identified in the report. DOE charged itself with participation in this process, and the work proposed in this document facilitates DOE's response to its own recommendations for action. The work reflects DOE's commitment to the coal combustion by-product (CCB) industry, to the advancement of clean coal technology, and to cooperation with other government agencies. Information from DOE projects and commercial endeavors in fluidized-bed combustion (FBC) and coal gasification is the focus of this task. The primary goal is to provide an easily accessible compilation of characterization information on the by-products from these processes to government agencies and industry to facilitate sound regulatory and management decisions. Additional written documentation will facilitate the preparation of an updated final version of background information collected for DOE in preparation of the Report to Congress on barriers to CCB utilization.

  10. Engine with hydraulic fuel injection and ABS circuit using a single high pressure pump

    DOEpatents

    Bartley, Bradley E.; Blass, James R.; Gibson, Dennis H.

    2001-01-01

    An engine system comprises a hydraulically actuated fuel injection system and an ABS circuit connected via a fluid flow passage that provides hydraulic fluid to both the fuel injection system and to the ABS circuit. The hydraulically actuated system includes a high pressure pump. The fluid control passage is in fluid communication with an outlet from the high pressure pump.

  11. California Department of Food and Agriculture | Open Energy Informatio...

    OpenEI (Open Energy Information) [EERE & EIA]

    Agriculture Jump to: navigation, search Logo: California Department of Food and Agriculture Name: California Department of Food and Agriculture Abbreviation: CDFA Address: 1220 N...

  12. Sugar-Based Ethanol Biorefinery: Ethanol, Succinic Acid and By-Product Production

    SciTech Connect

    Donal F. Day

    2009-03-31

    The work conducted in this project is an extension of the developments itemized in DE-FG-36-04GO14236. This program is designed to help the development of a biorefinery based around a raw sugar mill, which in Louisiana is an underutilized asset. Some technical questions were answered regarding the addition of a biomass to ethanol facility to existing sugar mills. The focus of this work is on developing technology to produce ethanol and valuable by-products from bagasse. Three major areas are addressed, feedstock storage, potential by-products and the technology for producing ethanol from dilute ammonia pre-treated bagasse. Sugar mills normally store bagasse in a simple pile. During the off season there is a natural degradation of the bagasse, due to the composting action of microorganisms in the pile. This has serious implications if bagasse must be stored to operate a bagasse/biorefinery for a 300+ day operating cycle. Deterioration of the fermentables in bagasse was found to be 6.5% per month, on pile storage. This indicates that long term storage of adequate amounts of bagasse for year-round operation is probably not feasible. Lignin from pretreatment seemed to offer a potential source of valuable by-products. Although a wide range of phenolic compounds were present in the effluent from dilute ammonia pretreatment, the concentrations of each (except for benzoic acid) were too low to consider for extraction. The cellulosic hydrolysis system was modified to produce commercially recoverable quantities of cellobiose, which has a small but growing market in the food process industries. A spin-off of this led to the production of a specific oligosaccharide which appears to have both medical and commercial implications as a fungal growth inhibitor. An alternate use of sugars produced from biomass hydrolysis would be to produce succinic acid as a chemical feedstock for other conversions. An organism was developed which can do this bioconversion, but the economics of

  13. RESIDUES FROM COAL CONVERSION AND UTILIZATION: ADVANCED MINERALOGICAL CHARACTERIZATION AND DISPOSED BYPRODUCT DIAGENESIS

    SciTech Connect

    Gregory J. McCarthy; Dean G. Grier

    2001-01-01

    Prior to the initiation of this study, understanding of the long-term behavior of environmentally-exposed Coal Combustion By-Products (CCBs) was lacking in (among others) two primary areas addressed in this work. First, no method had been successfully applied to achieve full quantitative analysis of the partitioning of chemical constituents into reactive or passive crystalline or noncrystalline compounds. Rather, only semi-quantitative methods were available, with large associated errors. Second, our understanding of the long-term behavior of various CCBs in contact with the natural environment was based on a relatively limited set of study materials. This study addressed these areas with two objectives, producing (1) a set of protocols for fully quantitative phase analysis using the Rietveld Quantitative X-ray Diffraction (RQXRD) method and (2) greater understanding of the hydrologic and geochemical nature of the long-term behavior of disposed and utilized CCBs. The RQXRD technique was initially tested using (1) mixtures of National Institute of Standards and Technology (NIST) crystalline standards, and (2) mixtures of synthetic reagents simulating various CCBs, to determine accuracy and precision of the method, and to determine the most favorable protocols to follow in order to efficiently quantify multi-phase mixtures. Four sets of borehole samples of disposed or utilized CCBs were retrieved and analyzed by RQXRD according to the protocols developed under the first objective. The first set of samples, from a Class F ash settling pond in Kentucky disposed for up to 20 years, showed little mineralogical alteration, as expected. The second set of samples, from an embankment in Indiana containing a mixture of chain-grate (stoker) furnace ash and fluidized bed combustion (FBC) residues, showed formation of the mineral thaumasite, as observed in previously studied exposed FBC materials. Two high-calcium CCBs studied, including a dry-process flue gas desulfurization

  14. Accurate ab initio vibrational energies of methyl chloride

    SciTech Connect

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-06-28

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH{sub 3}{sup 35}Cl and CH{sub 3}{sup 37}Cl. The respective PESs, CBS-35{sup  HL}, and CBS-37{sup  HL}, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY {sub 3}Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35{sup  HL} and CBS-37{sup  HL} PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm{sup −1}, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH{sub 3}Cl without empirical refinement of the respective PESs.

  15. Ab initio description of the exotic unbound 7He nucleus

    DOE PAGES [OSTI]

    Baroni, Simone; Navratil, Petr; Quaglioni, Sofia

    2013-01-11

    In this study, the neutron-rich unbound 7He nucleus has been the subject of many experimental investigations. While the ground-state 3/2– resonance is well established, there is a controversy concerning the excited 1/2– resonance reported in some experiments as low lying and narrow (ER~1 MeV, Γ≤1 MeV) while in others as very broad and located at a higher energy. This issue cannot be addressed by ab initio theoretical calculations based on traditional bound-state methods. We introduce a new unified approach to nuclear bound and continuum states based on the coupling of the no-core shell model, a bound-state technique, with the no-coremore » shell model combined with the resonating-group method, a nuclear scattering technique. Our calculations describe the ground-state resonance in agreement with experiment and, at the same time, predict a broad 1/2– resonance above 2 MeV.« less

  16. Global Climate Change and Agriculture

    SciTech Connect

    Izaurralde, Roberto C.

    2009-01-01

    The Fourth Assessment Report of the Intergovernmental Panel on Climate Change released in 2007 significantly increased our confidence about the role that humans play in forcing climate change. There is now a high degree of confidence that the (a) current atmospheric concentrations of carbon dioxide (CO2), methane (CH4) and nitrous oxide (N2O) far exceed those of the pre-industrial era, (b) global increases in CO2 arise mainly from fossil fuel use and land use change while those of CH4 and N2O originate primarily from agricultural activities, and (c) the net effect of human activities since 1750 has led to a warming of the lower layers of the atmosphere, with an increased radiative forcing of 1.6 W m-2. Depending on the scenario of human population growth and global development, mean global temperatures could rise between 1.8 and 4.0 C by the end of the 21st century.

  17. ARM - Lesson Plans: Sea Water and Agriculture

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Sea Water and Agriculture Outreach Home Room News Publications Traditional Knowledge Kiosks Barrow, Alaska Tropical Western Pacific Site Tours Contacts Students Study Hall About ARM Global Warming FAQ Just for Fun Meet our Friends Cool Sites Teachers Teachers' Toolbox Lesson Plans Lesson Plans: Sea Water and Agriculture Objective The objectives of this activity are to help students to understand that even a small rise in sea level can lead to salinization of valuable agricultural land and to

  18. ORISE: Multiple research appointments available through Agricultural

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Research Service Postdoctoral Research Program Multiple research appointments available through Agricultural Research Service Postdoctoral Research Program Selected candidates participate in USDA research for one to four years FOR IMMEDIATE RELEASE March 26, 2014 FY14-23 OAK RIDGE, Tenn.-ORAU and the U.S. Department of Agriculture are currently seeking recent doctoral degree recipients for various appointments in the Agricultural Research Service Postdoctoral Research Program. The ARS is the

  19. The Future of Biofuels an Agricultural Perspective

    Gasoline and Diesel Fuel Update

    Biofuels An Agricultural Perspective Beth J. Calabotta Monsanto Company POPULATION GROWING AT 1.1% EACH YEAR Source: UN Population Division, Monsanto analysis INCOMES GROWING AT 3.5% PER YEAR... $5 BILLION PER DAY Source: IHS Global Insight, Agriculture Division, Monsanto analysis FOOD DEMAND GROWING AT ~1.75% EACH YEAR Source: IHS Global Insights, Agriculture Division, Monsanto analysis WATER DEMAND IS GROWING AT ~2% PER YEAR Source: McKinsey Resource Revolution 2011, Monsanto Analysis ENERGY

  20. FGD Additives to Segregate and Sequester Mercury in Solid Byproducts - Final Report

    SciTech Connect

    Searcy, K; Bltyhe, G M; Steen, W A

    2012-02-28

    Many mercury control strategies for U.S. coal-fired power generating plants involve co-benefit capture of oxidized mercury from flue gases treated by wet flue gas desulfurization (FGD) systems. For these processes to be effective at overall mercury control, the captured mercury must not be re-emitted to the atmosphere or into surface or ground water. The project sought to identify scrubber additives and FGD operating conditions under which mercury re-emissions would decrease and mercury would remain in the liquor and be blown down from the system in the chloride purge stream. After exiting the FGD system, mercury would react with precipitating agents to form stable solid byproducts and would be removed in a dewatering step. The FGD gypsum solids, free of most of the mercury, could then be disposed or processed for reuse as wallboard or in other beneficial reuse. The project comprised extensive bench-scale FGD scrubber tests in Phases I and II. During Phase II, the approaches developed at the bench scale were tested at the pilot scale. Laboratory wastewater treatment tests measured the performance of precipitating agents in removing mercury from the chloride purge stream. Finally, the economic viability of the approaches tested was evaluated.

  1. Metabolism and bioaccumulation of nitroaromatic munitions by-products in earthworms and plants

    SciTech Connect

    Reddy, T.V.; Chang, L.W.; Smith, M.K.; Daniel, F.B.; Wiechman, B.; Reddy, G.

    1994-12-31

    Previously the authors have used earthworm and plant bioassays to evaluate the toxicity of nitroaromatic ammunition by-products. In the present study, they investigated the uptake, metabolism and possible bioaccumulation of these compounds in earthworms and plants. Earthworms were maintained on artificial soil supplemented with {sup 14}[C] trinitrobenzene (TNB). The authors also studied the translocation, metabolism and bioaccumulation of {sup 14}[C] 1,3-dinitrobenzene (DNB) by germinating oat and lettuce seeds planted on artificial soil. Acetone extracts of tissue and gut contents of earthworms exposed to TNB for different intervals contained only a small fraction of the original radioactivity, which did not increase with time. The radioactivity extracted from earthworms co-eluted with 1,3-dinitroaniline (DNAN) on HPLC and the amount of radioactivity decreased with time. In the DNB plant studies, five day old oat seedlings accumulated 17% of {sup 14}[C] radioactivity. HPLC of acetone extracts revealed unidentified radioactive peaks but DNB radioactivity was not detected. The radioactivity from butanol extracts of both oats and lettuce coeluted with aniline and 3-nitroaniline and the radioactivity increased with time. These results suggest that oats and lettuce bioaccumulate DNB metabolites, which might result in the transfer of toxicants to herbivores.

  2. Chloride-free processing of aluminum scrap to recover by-product materials

    SciTech Connect

    Riley, W.D.; Jong, B.W.

    1995-12-31

    The US Bureau of Mines has developed technology to recover by-product materials from aluminum scrap using engineered scavenger compounds (ESC). ESCs are structural oxides with a channel or tunnel structure that allows them to hold ions of a specific sizes and charges. The scavenging reaction is easily reversible allowing the ESC to be recharged for continued use and the ion is recovered as an electrodeposit. Key features of this novel technology are: (a) ESC systems are designed to have a high degree of selectivity for a desired ionic species. (b) The recovered material requires little or no additional reprocessing prior to reuse. Two current uses for the ESC technology that are described in this paper are the removal and recycle of lithium (Li) from lithium aluminum (Li-Al) alloys; and, using ESCs as a replacement for the conventional demaging (magnesium removal) technology used by the secondary casting industry. Research indicates that the ESC technology proposed for both these applications has either distinct economic and/or environmental advantages over previously employed methods of recovering metal values from aluminum scrap.

  3. Power consumption and byproducts in electron beam and electrical discharge processing of volatile organic compounds

    SciTech Connect

    Penetrante, B.M.; Hsiao, M.C.; Bardsley, J.N.

    1996-02-20

    Among the new methods being investigated for the post-process reduction of volatile organic compounds (VOCs) in atmospheric-pressure air streams are based on non-thermal plasmas. Electron beam, pulsed corona and dielectric-barrier discharge methods are among the more extensively investigated techniques for producing non-thermal plasmas. In order to apply non-thermal plasmas in an industrial scale, it is important to establish the electrical power requirements and byproducts of the process. In this paper the authors present experimental results using a compact electron beam reactor, a pulsed corona and a dielectric-barrier discharge reactor. They have used these reactors to study the removal of a wide variety of VOCs. The effects of background gas composition and gas temperature on the decomposition chemistry have been studied. They present a description of the reactions that control the efficiency of the plasma process. They have found that pulsed corona and other types of electrical discharge reactors are most suitable only for processes requiring O radicals. For VOCs requiring copious amounts of electrons, ions, N atoms or OH radicals, the use of electron beam reactors is generally the best way of minimizing the electrical power consumption. Electron beam processing is remarkably more effective for all of the VOCs tested. For control of VOC emissions from dilute, large volume sources such as paint spray booths, cost analysis shows that the electron beam method is cost-competitive to thermal and catalytic methods that employ heat recovery or hybrid techniques.

  4. Electrolysis byproduct D2O provides a third way to mitigate CO2

    SciTech Connect

    Schenewerk, William Ernest

    2009-09-01

    Rapid atomic power deployment may be possible without using fast breeder reactors or making undue demands on uranium resource. Using by-product D2O and thorium-U233 in CANDU and RBMK piles may circumvent need for either fast breeder reactors or seawater uranium. Atmospheric CO2 is presently increasing 2.25%/year in proportion to 2.25%/year exponential fossil fuel consumption increase. Roughly 1/3 anthropologic CO2 is removed by various CO2 sinks. CO2 removal is modelled as being proportional to 45-year-earlier CO2 amount above 280 ppm-C Water electrolysis produces roughly 0.1 kg-D20/kWe-y. Material balance assumes each electrolysis stage increases D2O bottoms concentration times 3. Except for first two electrolysis stages, all water from hydrogen consumption is returned to electrolysis. The unique characteristic of this process is the ability to economically burn all deuterium-enriched H2 in vehicles. Condensate from vehicles returns to appropriate electrolysis stage. Fuel cell condensate originally from reformed natural gas may augment second-sage feed. Atomic power expansion is 5%/year, giving 55000 GWe by 2100. World primary energy increases 2.25%/y, exceeding 4000 EJ/y by 2100. CO2 maximum is roughly 600 ppm-C around year 2085. CO2 declines back below 300 ppm-C by 2145 if the 45-year-delay seawater sink remains effective.

  5. Farmers Electric Cooperative - Residential/Agricultural Energy...

    Energy.gov [DOE] (indexed site)

    Residential Agricultural Savings Category Solar Photovoltaics Wind (All) Geothermal Heat Pumps Water Heaters Lighting Heat Pumps CaulkingWeather-stripping Building Insulation...

  6. Agricultural Lighting and Equipment Rebate Program

    Energy.gov [DOE]

    In Vermont, agricultural operations are eligible for prescriptive and customized incentives for equipment proven to help make farms more efficient. Prescriptive rebates are available for lighting...

  7. WINDExchange: Agricultural and Rural Resources and Tools

    WindExchange

    Rural Communities Printable Version Bookmark and Share Wind for Homeowners, Farmers, & Businesses Resources & Tools Agricultural and Rural Resources and Tools This page lists...

  8. Consultative Group on International Agricultural Research (CGIAR...

    OpenEI (Open Energy Information) [EERE & EIA]

    academia, and the private sector. The 15 Research Centers generate and disseminate knowledge, technologies, and policies for agricultural development through the CGIAR...

  9. Consultative Group on International Agricultural Research | Open...

    OpenEI (Open Energy Information) [EERE & EIA]

    reduce poverty and hunger, improve human health and nutrition, and enhance ecosystem resilience through high-quality international agricultural research, partnershp and...

  10. OTEC- Agricultural Energy Efficiency Rebate Programs

    Office of Energy Efficiency and Renewable Energy (EERE)

    Oregon Trail Electric Consumers Cooperative (OTEC) offers programs to agricultural customers.  Interested customers should contact a local OTEC office.

  11. Agricultural Research Service (ARS) Research Participation Program...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Home About USDA ARS About ORISE Current Research Opportunities Site Map Contact ORISE Facebook Twitter Applicants Welcome to the Agricultural Research Service (ARS) Research...

  12. Atmospheric characterization of the hot Jupiter Kepler-13Ab

    SciTech Connect

    Shporer, Avi; O'Rourke, Joseph G.; Knutson, Heather A.; Szab, Gyula M.; Zhao, Ming; Burrows, Adam; Fortney, Jonathan; Agol, Eric; Cowan, Nicolas B.; Desert, Jean-Michel; Howard, Andrew W.; Isaacson, Howard; Lewis, Nikole K.; Showman, Adam P.; Todorov, Kamen O.

    2014-06-10

    Kepler-13Ab (= KOI-13.01) is a unique transiting hot Jupiter. It is one of very few known short-period planets orbiting a hot A-type star, making it one of the hottest planets currently known. The availability of Kepler data allows us to measure the planet's occultation (secondary eclipse) and phase curve in the optical, which we combine with occultations observed by warm Spitzer at 4.5 ?m and 3.6 ?m and a ground-based occultation observation in the K{sub s} band (2.1 ?m). We derive a day-side hemisphere temperature of 2750 160 K as the effective temperature of a black body showing the same occultation depths. Comparing the occultation depths with one-dimensional planetary atmosphere models suggests the presence of an atmospheric temperature inversion. Our analysis shows evidence for a relatively high geometric albedo, A {sub g} = 0.33{sub ?0.06}{sup +0.04}. While measured with a simplistic method, a high A {sub g} is supported also by the fact that the one-dimensional atmosphere models underestimate the occultation depth in the optical. We use stellar spectra to determine the dilution, in the four wide bands where occultation was measured, due to the visual stellar binary companion 1.''15 0.''05 away. The revised stellar parameters measured using these spectra are combined with other measurements, leading to revised planetary mass and radius estimates of M{sub p} = 4.94-8.09 M {sub J} and R{sub p} = 1.406 0.038 R {sub J}. Finally, we measure a Kepler midoccultation time that is 34.0 6.9 s earlier than expected based on the midtransit time and the delay due to light-travel time and discuss possible scenarios.

  13. Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks Previous Next List A. ... of CO2 in open-site Mg-MOF-74, which has emerged as a promising MOF for CO2 capture. ...

  14. Peptide isolated from Cry1Ab16 toxin present in Bacillus thuringiensis...

    Office of Scientific and Technical Information (OSTI)

    Peptide isolated from Cry1Ab16 toxin present in Bacillus thuringiensis: Synthesis and morphology data for layer-by-layer films studied by atomic force microscopy Prev Next ...

  15. Advances in the ab initio description of nuclear three-cluster...

    Office of Scientific and Technical Information (OSTI)

    description of nuclear three-cluster systems Citation Details In-Document Search Title: Advances in the ab initio description of nuclear three-cluster systems Authors: Redondo, C R ...

  16. Docket No. EERE- 2008-BT-STD-0005, RIN 1904-AB57 Ex partecommunicatio...

    Energy.gov [DOE] (indexed site)

    More Documents & Publications Docket No. EERE-2008-BT-STD-0005. RIN 1904-AB57 Ex parte communication Memorandum Ex Parte Communications, Docket Number EERE-2008-BT-STD-0005, RIN ...

  17. Management of dry flue gas desulfurization by-products in underground mines. Quarterly report, April 1--June 30, 1996

    SciTech Connect

    1997-05-01

    On September 30, 1993, the US Department of Energy - Morgantown Energy Technology Center (DOE-METC) and Southern Illinois University at Carbondale (SIUC) entered into a cooperative research agreement entitled {open_quotes}Management of Dry Flue Gas Desulfurization By-Products in Underground Mines{close_quotes} (DE-FC21-93MC30252). Under the agreement Southern Illinois University at Carbondale will develop and demonstrate two technologies for the placement of coal combustion residues in abandoned underground coal mines, and will assess the environmental impact of these technologies for the management of coal combustion by-products. The two technologies for the underground placement that will be developed and demonstrated are: (1) pneumatic placement, using virtually dry materials, and (2) hydraulic placement, using a {open_quotes}paste{close_quotes} mixture of materials with about 70% solids. Phase II of the overall program began April 1, 1996. The principal objective of Phase II is to develop and fabricate the equipment for placing the coal combustion by-products underground, and to conduct a demonstration of the technologies on the surface. Therefore, this quarter has been largely devoted to developing specifications for equipment components, visiting fabrication plants throughout Southern Illinois to determine their capability for building the equipment components in compliance with the specifications, and delivering the components in a timely manner.

  18. Management of dry flue gas desulfurization by-products in underground mines. Topical report, April 1, 1996--April 30, 1997

    SciTech Connect

    Chugh, Y.P.; Brackebusch, F.; Carpenter, J.

    1998-12-31

    This report represents the Final Technical Progress Report for Phase II of the overall program for a cooperative research agreement between the U.S. Department of Energy - MORGANTOWN Energy Technology Center (DOE-METC) and Southern Illinois University at Carbondale (SIUC). Under the agreement, SIUC will develop and demonstrate technologies for the handling, transport, and placement in abandoned underground coal mines of dry flue gas desulfurization by-products, such as fly ash, scrubber sludge, fluidized bed combustion by-products, and will assess the environmental impact of such underground placement. The overall program is divided into three (3) phases. Phase II of the program is primarily concerned with developing and testing the hardware for the actual underground placement demonstrations. Two technologies have been identified and hardware procured for full-scale demonstrations: (1) hydraulic placement, where coal combustion by-products (CCBs) will be placed underground as a past-like mixture containing about 70 to 75 percent solids; and (2) pneumatic placement, where CCBs will be placed underground as a relatively dry material using compressed air. 42 refs., 36 figs., 36 tabs.

  19. Hydrogen Funding and the AB 118 Investment Plan | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Funding and the AB 118 Investment Plan Hydrogen Funding and the AB 118 Investment Plan Presentation at the Renewable Hydrogen Worshop, Nov. 16, 2009, in Palm Springs, CA renewable_hydrogen_workshop_nov16_ward.pdf (61.09 KB) More Documents & Publications Co-production of Hydrogen and Electricity (A Developer's Perspective) California Regulations on Renewble Hydrogen and Low Carbon Technologies IPHE Infrastructure Workshop - Workshop Proceedings, February 25-26, 2010 Sacramento, CA

  20. Strontium Isotope Study of Coal Untilization By-products Interacting with Environmental Waters

    SciTech Connect

    Spivak-Birndorf, Lev J; Stewart, Brian W; Capo, Rosemary C; Chapman, Elizabeth C; Schroeder, Karl T; Brubaker, Tonya M

    2011-09-01

    Sequential leaching experiments on coal utilization by-products (CUB) were coupled with chemical and strontium (Sr) isotopic analyses to better understand the influence of coal type and combustion processes on CUB properties and the release of elements during interaction with environmental waters during disposal. Class C fly ash tended to release the highest quantity of minor and trace elementsincluding alkaline earth elements, sodium, chromium, copper, manganese, lead, titanium, and zincduring sequential extraction, with bottom ash yielding the lowest. Strontium isotope ratios ({sup 87}Sr/{sup 86}Sr) in bulk-CUB samples (total dissolution of CUB) are generally higher in class F ash than in class C ash. Bulk-CUB ratios appear to be controlled by the geologic source of the mineral matter in the feed coal, and by Sr added during desulfurization treatments. Leachates of the CUB generally have Sr isotope ratios that are different than the bulk value, demonstrating that Sr was not isotopically homogenized during combustion. Variations in the Sr isotopic composition of CUB leachates were correlated with mobility of several major and trace elements; the data suggest that arsenic and lead are held in phases that contain the more radiogenic (high-{sup 87}Sr/{sup 86}Sr) component. A changing Sr isotope ratio of CUB-interacting waters in a disposal environment could forecast the release of certain strongly bound elements of environmental concern. This study lays the groundwork for the application of Sr isotopes as an environmental tracer for CUBwater interaction.

  1. Effect of industrial by-products containing electron acceptors on mitigating methane emission during rice cultivation

    SciTech Connect

    Ali, Muhammad Aslam; Lee, Chang Hoon; Kim, Sang Yoon; Kim, Pil Joo

    2009-10-15

    Three industrial by-products (fly ash, phosphogypsum and blast furnace slag), were evaluated for their potential re-use as soil amendments to reduce methane (CH{sub 4}) emission resulting from rice cultivation. In laboratory incubations, CH{sub 4} production rates from anoxic soil slurries were significantly reduced at amendment levels of 0.5%, 1%, 2% and 5% (wt wt{sup -1}), while observed CO{sub 2} production rates were enhanced. The level of suppression in methane production was the highest for phosphogypsum, followed by blast slag and then fly ash. In the greenhouse experiment, CH{sub 4} emission rates from the rice planted potted soils significantly decreased with the increasing levels (2-20 Mg ha{sup -1}) of the selected amendments applied, while rice yield simultaneously increased compared to the control treatment. At 10 Mg ha{sup -1} application level of the amendments, total seasonal CH{sub 4} emissions were reduced by 20%, 27% and 25%, while rice grain yields were increased by 17%, 15% and 23% over the control with fly ash, phosphogypsum, and blast slag amendments, respectively. The suppression of CH{sub 4} production rates as well as total seasonal CH{sub 4} flux could be due to the increased concentrations of active iron, free iron, manganese oxides, and sulfate in the amended soil, which acted as electron acceptors and controlled methanogens' activity by limiting substrates availability. Among the amendments, blast furnace slag and fly ash contributed mainly to improve the soil nutrients balance and increased the soil pH level towards neutral point, but soil acidity was developed with phosphogypsum application. Conclusively, blast slag among the selected amendments would be a suitable soil amendment for reducing CH{sub 4} emissions as well as sustaining rice productivity.

  2. Mercury and Air Toxic Element Impacts of Coal Combustion By-Product Disposal and Utilizaton

    SciTech Connect

    David Hassett; Loreal Heebink; Debra Pflughoeft-Hassett; Tera Buckley; Erick Zacher; Mei Xin; Mae Sexauer Gustin; Rob Jung

    2007-03-31

    The University of North Dakota Energy & Environmental Research Center (EERC) conducted a multiyear study to evaluate the impact of mercury and other air toxic elements (ATEs) on the management of coal combustion by-products (CCBs). The ATEs evaluated in this project were arsenic, cadmium, chromium, lead, nickel, and selenium. The study included laboratory tasks to develop measurement techniques for mercury and ATE releases, sample characterization, and release experiments. A field task was also performed to measure mercury releases at a field site. Samples of fly ash and flue gas desulfurization (FGD) materials were collected preferentially from full-scale coal-fired power plants operating both without and with mercury control technologies in place. In some cases, samples from pilot- and bench-scale emission control tests were included in the laboratory studies. Several sets of 'paired' baseline and test fly ash and FGD materials collected during full-scale mercury emission control tests were also included in laboratory evaluations. Samples from mercury emission control tests all contained activated carbon (AC) and some also incorporated a sorbent-enhancing agent (EA). Laboratory release experiments focused on measuring releases of mercury under conditions designed to simulate CCB exposure to water, ambient-temperature air, elevated temperatures, and microbes in both wet and dry conditions. Results of laboratory evaluations indicated that: (1) Mercury and sometimes selenium are collected with AC used for mercury emission control and, therefore, present at higher concentrations than samples collected without mercury emission controls present. (2) Mercury is stable on CCBs collected from systems both without and with mercury emission controls present under most conditions tested, with the exception of vapor-phase releases of mercury exposed to elevated temperatures. (3) The presence of carbon either from added AC or from unburned coal can result in mercury being

  3. ADVANCED BYPRODUCT RECOVERY: DIRECT CATALYTIC REDUCTION OF SO2 TO ELEMENTAL SULFUR

    SciTech Connect

    Robert S. Weber

    1999-05-01

    Arthur D. Little, Inc., together with its commercialization partner, Engelhard Corporation, and its university partner Tufts, investigated a single-step process for direct, catalytic reduction of sulfur dioxide from regenerable flue gas desulfurization processes to the more valuable elemental sulfur by-product. This development built on recently demonstrated SO{sub 2}-reduction catalyst performance at Tufts University on a DOE-sponsored program and is, in principle, applicable to processing of regenerator off-gases from all regenerable SO{sub 2}-control processes. In this program, laboratory-scale catalyst optimization work at Tufts was combined with supported catalyst formulation work at Engelhard, bench-scale supported catalyst testing at Arthur D. Little and market assessments, also by Arthur D. Little. Objectives included identification and performance evaluation of a catalyst which is robust and flexible with regard to choice of reducing gas. The catalyst formulation was improved significantly over the course of this work owing to the identification of a number of underlying phenomena that tended to reduce catalyst selectivity. The most promising catalysts discovered in the bench-scale tests at Tufts were transformed into monolith-supported catalysts at Engelhard. These catalyst samples were tested at larger scale at Arthur D. Little, where the laboratory-scale results were confirmed, namely that the catalysts do effectively reduce sulfur dioxide to elemental sulfur when operated under appropriate levels of conversion and in conditions that do not contain too much water or hydrogen. Ways to overcome those limitations were suggested by the laboratory results. Nonetheless, at the end of Phase I, the catalysts did not exhibit the very stringent levels of activity or selectivity that would have permitted ready scale-up to pilot or commercial operation. Therefore, we chose not to pursue Phase II of this work which would have included further bench-scale testing

  4. Geothermal Food Processors Agricultural Drying Low Temperature...

    OpenEI (Open Energy Information) [EERE & EIA]

    Processors is an Agricultural Drying low temperature direct use geothermal facility in Brady Hot Springs E of Fernley, Nevada. This article is a stub. You can help OpenEI by...

  5. Renewable Agricultural Energy | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Sector: Renewable Energy Product: Renewable Agricultural Energy plans to bring five ethanol plants on line by the end of 2009 with a combined annual capacity of at least 1.89bn...

  6. Sustainable Energy Utility (SEU)- Agricultural Loan Program

    Office of Energy Efficiency and Renewable Energy (EERE)

    Delaware Sustainable Energy Utility (DESEU) offers customized loans for agricultural customer as a part of DESEU’s revolving loan program. Program applications are accepted on a rolling basis, and...

  7. Land application uses of dry FGD by-products. [Quarterly] report, July 1, 1993--September 30, 1993

    SciTech Connect

    Dick, W.A.; Beeghly, J.H.

    1993-12-31

    Reclamation of mine-sites with acid overburden requires the use of alkaline amendments and represents a potential high-volume use of alkaline dry flue gas desulfurization (FGD) by products. In a greenhouse study, 25-cm columns of acid mine spoil were amended with two FGD by-products; lime injection multistage burners (LIMB) fly ash or pressurized fluidized bed (PFBC) fly ash at rates of 0, 4, 8, 16, and 32% by weight (0, 40, 80, 160, and 320 tons/acre). Amended spoil was covered with 20 cm of acid topsoil amended with the corresponding FGD by-product to pH 7. Column leachate pH increased with FGD amendment rate while leachate Fe, Mn, and Zn decreased, Leachate Ca, S, and Mg decreased with LIMB amendment rate and increased with PFBC amendment. Leachate concentrations of regulated metals were decreased or unaffected by FGD amendment except for Se which was increased by PFBC. Spoil pH was increased up to 8.9 by PFBC, and up to 9.2 by LIMB amendment. Spoil pH also increased with depth with FGD amendments of 16 and 32%, Yield of fescue was increased by FGD amendment of 4 to 8%. Plant tissue content of most elements was unaffected by FGD amendment rate, and no toxicity symptoms were observed. Plant Ca and Mg were increased by LIMB and PFBC respectively, while plant S, Mn and Sr were decreased. Plant Ca and B was increased by LIMB, and plant Mg and S by PFBC amendment. These results indicate dry FGD by-products are effective in ameliorating acid, spoils and have a low potential for creating adverse environmental impacts.

  8. FGD gypsum's place in American agriculture

    SciTech Connect

    Haynes, C.

    2007-07-01

    Surface cracks and soil clumps form when saline-sodic, high-clay soil dries out. Treatment with FGD gypsum and irrigation water flowing into these cracks leaches salts until the aggregates swell and the cracks close up. The article describes research projects to develop agricultural uses of FGD gypsum from coal-fired power plants that have been conducted by university researchers and USDA-Agricultural Research Service scientists.

  9. Rural Cooperative Geothermal Development Electric & Agriculture |

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Department of Energy Rural Cooperative Geothermal Development Electric & Agriculture Rural Cooperative Geothermal Development Electric & Agriculture DOE 2010 Geothermal Program Peer Review; Low Temperature Demonstration Projects low_silveria_rural_electric_coop.pdf (557.69 KB) More Documents & Publications Southwest Alaska Regional Geothermal Energy Project District Wide Geothermal Heating Conversion Blaine County School District Novel Energy Conversion Equipment for Low

  10. Simulation of raw water and treatment parameters in support of the disinfection by-products regulatory impact analysis

    SciTech Connect

    Regli, S.; Cromwell, J.; Mosher, J.; Zhang, X.

    1992-06-10

    The U.S. EPA has undertaken an effort to model how the water supply industry may respond to possible rules and how those responses may affect human health risk. The model is referred to as the Disinfection By-Product Regulatory Analysis Model (DBPRAM), The paper is concerned primarily with presenting and discussing the methods, underlying data, assumptions, limitations and results for the first part of the model. This part of the model shows the creation of sets of simulated water supplies that are representative of the conditions currently encountered by public water supplies with respect to certain raw water quality and water treatment characteristics.

  11. Ohio Agricultural Research and Development Center | Open Energy...

    OpenEI (Open Energy Information) [EERE & EIA]

    Agricultural Research and Development Center Jump to: navigation, search Name: Ohio Agricultural Research and Development Center Place: Wooster, Ohio Zip: OH 44691-4096 Product:...

  12. Applying Innovation System Concept in Agricultural Research for...

    OpenEI (Open Energy Information) [EERE & EIA]

    in Agricultural Research for Development: A learning module AgencyCompany Organization: International Livestock Research Institute Sector: Land Focus Area: Agriculture Topics:...

  13. Colombia-The Development of a Climate Compatible Agriculture...

    OpenEI (Open Energy Information) [EERE & EIA]

    Colombia-The Development of a Climate Compatible Agriculture Plan Jump to: navigation, search Name Colombia-CDKN-The Development of a Climate Compatible Agriculture Plan Agency...

  14. Colombia-The Development of a Climate Compatible Agriculture...

    OpenEI (Open Energy Information) [EERE & EIA]

    Colombia-The Development of a Climate Compatible Agriculture Plan (Redirected from CDKN-Colombia-The Development of a Climate Compatible Agriculture Plan) Jump to: navigation,...

  15. Agriculture and Land Use National Greenhouse Gas Inventory Software...

    OpenEI (Open Energy Information) [EERE & EIA]

    Agriculture and Land Use National Greenhouse Gas Inventory Software Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Agriculture and Land Use National Greenhouse Gas...

  16. National integrated mitigation planning in agriculture: A review...

    OpenEI (Open Energy Information) [EERE & EIA]

    National integrated mitigation planning in agriculture: A review paper This review of national greenhouse gas (GHG) mitigation planning in the agriculture sector has two...

  17. A Synthesis of Agricultural Policies in Bangladesh | Open Energy...

    OpenEI (Open Energy Information) [EERE & EIA]

    of Agricultural Policies in Bangladesh1 Overview "There is a plethora of policy strategy documents relevant to broad agriculture and rural development in Bangladesh. These...

  18. Farming First-Agriculture and the Green Economy | Open Energy...

    OpenEI (Open Energy Information) [EERE & EIA]

    Farming First-Agriculture and the Green Economy Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Farming First-Agriculture and the Green Economy AgencyCompany...

  19. IISD Climate Change and Agriculture Research | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Climate Change and Agriculture Research Jump to: navigation, search Tool Summary Name: IISD Climate Change and Agriculture Research AgencyCompany Organization: International...

  20. Chile-Climate Change Mitigation and Agriculture in Latin America...

    OpenEI (Open Energy Information) [EERE & EIA]

    Agriculture in Latin America and the Caribbean Jump to: navigation, search Logo: Chile-Climate Change Mitigation and Agriculture in Latin America and the Caribbean Name...

  1. Impacts of Climate Change on Agriculture and Adaptation in Vietnam...

    OpenEI (Open Energy Information) [EERE & EIA]

    Climate Change on Agriculture and Adaptation in Vietnam Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Impacts of Climate Change on Agriculture and Adaptation in...

  2. FAO-Modelling System for Agricultural Impacts of Climate Change...

    OpenEI (Open Energy Information) [EERE & EIA]

    Modelling System for Agricultural Impacts of Climate Change (MOSAICC) Jump to: navigation, search Tool Summary LAUNCH TOOL Name: FAO-Modelling System for Agricultural Impacts of...

  3. USDA Global Agricultural Information Network (GAIN) | Open Energy...

    OpenEI (Open Energy Information) [EERE & EIA]

    Agriculture Information Network (GAIN) provides timely information on the agricultural economy, products and issues in foreign countries since 1995 that are likely to have an...

  4. Analysis of Impacts on Prime or Unique Agricultural Lands in...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    on Analysis of Impacts on Prime or Unique Agricultural Lands in Implementing the National Environmental Policy Act was developed in cooperation with the Department of Agriculture. ...

  5. USDA Agricultural Conservation Easement Program Webinar for Tribes

    Energy.gov [DOE]

    Hosted by the American Indian Higher Education Consortium, this webinar will cover details on the U.S. Department of Agriculture's (USDA's) new Agricultural Conservation Easement Program (ACEP)...

  6. Agricultural Waste Solutions Inc AWS | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Waste Solutions Inc AWS Jump to: navigation, search Name: Agricultural Waste Solutions Inc (AWS) Place: Westlake Village, California Zip: CA 91361 Product: Agricultural Waste...

  7. Creating an Evergreen Agriculture in Africa: for Food Security...

    OpenEI (Open Energy Information) [EERE & EIA]

    Creating an Evergreen Agriculture in Africa: for Food Security and Environmental Resilience Jump to: navigation, search Name Creating an Evergreen Agriculture in Africa: for Food...

  8. EERE Success Story-California: Agricultural Residues Produce...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Agricultural Residues Produce Renewable Fuel EERE Success Story-California: Agricultural ... California-sourced indigenous, nonfood feedstock sources (wood chips and switchgrass). ...

  9. Aq Dryers Agricultural Drying Low Temperature Geothermal Facility...

    OpenEI (Open Energy Information) [EERE & EIA]

    Aq Dryers Agricultural Drying Low Temperature Geothermal Facility Jump to: navigation, search Name Aq Dryers Agricultural Drying Low Temperature Geothermal Facility Facility Aq...

  10. Hazmat work opens up career options for Adam Sayre, agricultural...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Agricultural economics undergraduate works behind the scenes to ensure quality work on ... Adam will be a freshman at New Mexico State University, studying agricultural economics. ...

  11. Abstract: Design and Demonstration of an Advanced Agricultural...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Design and Demonstration of an Advanced Agricultural Feedstock Supply System for Lignocellulosic Bioenergy Production Abstract: Design and Demonstration of an Advanced Agricultural ...

  12. Royal Agricultural and Horticultural Society of South Australia...

    OpenEI (Open Energy Information) [EERE & EIA]

    Agricultural and Horticultural Society of South Australia Jump to: navigation, search Name: Royal Agricultural and Horticultural Society of South Australia Place: South Australia,...

  13. FAO Climate-Smart Agriculture | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Company Organization: Food and Agriculture Organization of the United Nations Sector: Land Focus Area: Agriculture Topics: Policiesdeployment programs Website: www.fao.org...

  14. Spectroscopic signatures of AA' and AB stacking of chemical vapor deposited bilayer MoS2

    DOE PAGES [OSTI]

    Xia, Ming; Li, Bo; Yin, Kuibo; Capellini, Giovanni; Niu, Gang; Gong, Yongji; Zhou, Wu; Ajayan, Pulickel M.; Xie, Ya -Hong

    2015-11-04

    We discuss prominent resonance Raman and photoluminescence spectroscopic differences between AA'and AB stacked bilayer molybdenum disulfide (MoS2) grown by chemical vapor deposition are reported. Bilayer MoS2 islands consisting of the two stacking orders were obtained under identical growth conditions. Also, resonance Raman and photoluminescence spectra of AA' and AB stacked bilayer MoS2 were obtained on Au nanopyramid surfaces under strong plasmon resonance. Both resonance Raman and photoluminescence spectra show distinct features indicating clear differences in interlayer interaction between these two phases. The implication of these findings on device applications based on spin and valley degrees of freedom.

  15. AB 2188: Implementation of the California Solar Rights Act at the Local Level

    Energy.gov [DOE]

    This document is intended to provide guidance for implementing the Solar Permitting Efficiency Act (AB 2188), which was enacted in California in 2015, in substantial conformance with the California Solar Permitting Guidebook. This document also includes a stand-alone model ordinance that complies with the requirements of the Solar Rights Act, as amended. The sections of this document are organized to first provide the reader with the statutory requirements of AB 2188 and the existing requirements of the Solar Rights Act, followed by the recommendations from the California Solar Permitting Guidebook for substantial conformance with regard to the permitting requirements for local permitting processes.

  16. Docket No. EERE-2008-BT-STD-0005. RIN 1904-AB57 | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    2008-BT-STD-0005. RIN 1904-AB57 Docket No. EERE-2008-BT-STD-0005. RIN 1904-AB57 This memorandum for the record provides a summary of a February 13, 2013 meeting with U.S. Department of Energy staff concerning DOE's proposed rulemaking regarding amended energy conservation standards for Class A external power supplies (EPSs) and new energy conservation standards for non-Class A EPSs and battery chargers. CEA Ex Parte Discussion_02212013.pdf (818.41 KB) More Documents & Publications ISSUANCE

  17. Ab Initio Many-Body Calculations Of Light-Ion Reactions (Conference) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Conference: Ab Initio Many-Body Calculations Of Light-Ion Reactions Citation Details In-Document Search Title: Ab Initio Many-Body Calculations Of Light-Ion Reactions Authors: Romero-Redondo, C ; Navratil, P ; Quaglioni, S ; Hupin, G ; Langhammer, J ; Calci, A ; Roth, R Publication Date: 2013-07-31 OSTI Identifier: 1093413 Report Number(s): LLNL-PROC-642196 DOE Contract Number: W-7405-ENG-48 Resource Type: Conference Resource Relation: Conference: Presented at: Nuclear

  18. Technical support for the Ohio Clean Coal Technology Program. Volume 2, Baseline of knowledge concerning process modification opportunities, research needs, by-product market potential, and regulatory requirements: Final report

    SciTech Connect

    Olfenbuttel, R.; Clark, S.; Helper, E.; Hinchee, R.; Kuntz, C.; Means, J.; Oxley, J.; Paisley, M.; Rogers, C.; Sheppard, W.; Smolak, L.

    1989-08-28

    This report was prepared for the Ohio Coal Development Office (OCDO) under Grant Agreement No. CDO/R-88-LR1 and comprises two volumes. Volume 1 presents data on the chemical, physical, and leaching characteristics of by-products from a wide variety of clean coal combustion processes. Volume 2 consists of a discussion of (a) process modification waste minimization opportunities and stabilization considerations; (b) research and development needs and issues relating to clean coal combustion technologies and by-products; (c) the market potential for reusing or recycling by-product materials; and (d) regulatory considerations relating to by-product disposal or reuse.

  19. Before the Committee on Agriculture Subcommittee on General Farm

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Commodities and Risk Management | Department of Energy Agriculture Subcommittee on General Farm Commodities and Risk Management Before the Committee on Agriculture Subcommittee on General Farm Commodities and Risk Management Before the Committee on Agriculture Subcommittee on General Farm Commodities and Risk Management By: Howard Gruenspecht, Acting Administrator, Energy Information Administration Subject: Energy Markets and their Implications on Agriculture

  20. The 1-AB block fields-a giant oil accumulation in Eastern Peru

    SciTech Connect

    Jarvis, H.A.; Lay, V. ); Orosco, C. )

    1993-02-01

    The 1-Ab block fields are located in the northeastern part of Peru. Geologically, the area is the sub-Andean Maranon Basin, a continuation of the Napo Basin from eastern Ecuador. During the 20 years that Occidental has operated Block 1-AB, approximately 11,500 km of seismic data has been recorded and 34 exploratory wells have been drilled, resulting in the discovery of 18 fields, or 53% exploration success. The 1-AB oil accumulation discovered in 1972 is a group of medium to small asymmetric anticlines distributed along six northwest-southeast trending structural alignments: North Capahuari-South Capahuari-Tambo, Carmen-North San Jaacinto and Bartra. This concentration of productive structures in a relative small area is unique within the Maranon basin. The controlling factors include exceptional pre-Cretaceous uplifting and the presence of very good to excellent Cretaceous sandstones reservoirs. The two major Cretaceous producing zones, the Chonta and Vivian sandstones, have been defined within the Coniacian and Campanian ages respectively. The Chonta sands are related to shelfal deposition across Block 1-AB, represented by strand plain and barrier island sediments. The Vivian formation is a massive fluvial sandstone covering all of the Maranon basin and ranging in thickness between 40 and 200 feet. After oil was accumulated, fresh water influxes into the reservoirs of the northern and eastern fields caused oil biodegradation and salinity variation of the reservoir waters, depending upon the intensity of biodegradation. Oil remigration also has been documented for the South Huayari field.

  1. Method for the separation of high impact polystyrene (HIPS) and acrylonitrile butadiene styrene (ABS) plastics

    DOEpatents

    Jody, Bassam J.; Arman, Bayram; Karvelas, Dimitrios E.; Pomykala, Jr., Joseph A.; Daniels, Edward J.

    1997-01-01

    An improved method is provided for separating acrylonitrile butadiene styrene (ABS) and high impact polystyrene (HIPS) plastics from each other. The ABS and HIPS plastics are shredded to provide a selected particle size. The shredded particles of the ABS and HIPS plastics are applied to a solution having a solution density in a predefined range between 1.055 gm/cm.sup.3 and 1.07 gm/cm.sup.3, a predefined surface tension in a range between 22 dynes/cm to 40 dynes/cm and a pH in the range of 1.77 and 2.05. In accordance with a feature of the invention, the novel method is provided for separating ABS and HIPS, two solid thermoplastics which have similar densities by selectively modifying the effective density of the HIPS using a binary solution with the appropriate properties, such as pH, density and surface tension, such as a solution of acetic acid and water or a quaternary solution having the appropriate density, surface tension, and pH.

  2. Measures of the Effects of Agricultural Practices on Ecosystem Services

    SciTech Connect

    Dale, Virginia H; Polasky, Stephen

    2007-01-01

    Agriculture produces more than just crops. Agricultural practices have environmental impacts that affect a wide range of ecosystem services, including water quality, pollination, nutrient cycling, soil retention, carbon sequestration, and biodiversity conservation. In turn, ecosystem services affect agricultural productivity. Understanding the contribution of various agricultural practices to the range of ecosystem services would help inform choices about the most beneficial agricultural practices. To accomplish this, however, we must overcome a big challenge in measuring the impact of alternative agricultural practices on ecosystem services and of ecosystem services on agricultural production.

  3. Field demonstration of coal combustion by-products based road sub-base in Illinois

    SciTech Connect

    Chugh, Y.P.; Mohanty, S.; Bryant, M.

    2006-07-01

    Development and demonstration of large-volume beneficial use applications for ponded fly ash are considered very important as a cost reduction strategy for the generation industry and value enhancement for the coal mining industry. One such application described is the road sub-base fo the Industry Access Truck Route in Meredosia, Illinois, which used approximately 77,000 cubic yard of compacted high loss-on-ignition (LOI) Class-F ponded fly ash. The Truck Route is a 24-feet wide road built on a 0 to 7 feet thick compacted fly ash sub-base. Illinois Department of Transportation estimated that the use of fly ash in this project saved more than $100,000 to the State of Illinois. Furthermore, natural resources in the form of relatively fertile soil were preserved by substituting fly ash for the available borrow in the area; quality agricultural topsoil is limited in the area. The article gives details of the project and reports favourable results on monitoring ground water quality. 2 refs., 1 fig.

  4. Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture...

    Office of Scientific and Technical Information (OSTI)

    Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture Citation Details In-Document Search Title: Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture ...

  5. Regulatory impact analysis of national emissions standards for hazardous air pollutants for by-product coke oven charging, door leaks, and topside leaks. Draft report

    SciTech Connect

    Not Available

    1992-11-01

    Under the authority of the 1990 Clean Air Act Amendments, a Natioal Emissions Standard for Hazardous Air Pollutants is proposed to control emissions from By-product Coke Oven Charging, door leaks, and topside leaks. Because the EPA considers the regulation for By-product Coke Oven batteries to be a major rule, the attached Regulatory Impact Analysis was prepared to fulfill the requirements of E012291. The document reviews the need for regulation, control techniques, regulatory options, costs of control, economic impacts, benefits of the regulation, and compares benefits and costs associated with the regulation.

  6. BT16 Agricultural Residues and Biomass Energy Crops Factsheet

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    agricultural sector. POLYSYS was developed to simulate changes in eco- nomic policy, agricultural management, and natural resource conditions, as well as to estimate how agricultural producers may respond to new agricultural market opportunities, such as new demand for biomass, while considering the impact on other non-energy crops. For this analysis, the data in POLYSYS is anchored in a USDA-published baseline of yield, acreage, and price projec- tions for the agriculture sector, which are

  7. U.S. Department of Agriculture | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Agriculture U.S. Department of Agriculture U.S. Department of Agriculture The U.S. Department of Agriculture (USDA) works to support the American agricultural economy to strengthen rural communities; to protect and conserve our natural resources; and to provide a safe, sufficient, and nutritious food supply for the American people. The Department's wide range of programs and responsibilities touch the lives of every American every day. Solar resources are available from three offices within

  8. Before the Senate Agriculture, Nutrition, and Forestry | Department of

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Energy Agriculture, Nutrition, and Forestry Before the Senate Agriculture, Nutrition, and Forestry Before the Senate Agriculture, Nutrition, and Forestry By: Richard Newell, Administrator Energy Information Administration Subject: Development in Energy Markets and their possible implications on Agriculture Final_Testimony(22).pdf (32.7 KB) More Documents & Publications Before the Committee on Agriculture Subcommittee on General Farm Commodities and Risk Management Hearing Before the

  9. Management of dry flue gas desulfurization by-products in underground mines. Annual report, October 1994--September 1995

    SciTech Connect

    Chugh, Y.P.; Dutta, D.; Esling, S.

    1995-10-01

    On September 30, 1993, the U.S. Department of Energy-Morgantown Energy Technology Center (DOE-METC) and Southern Illinois University at Carbondale (SIUC) entered into a cooperative research agreement entitled {open_quotes}Management of Dry Flue Gas Desulfurization By-Products in Underground Mines{close_quotes} (DE-FC21-93MC30252). Under the agreement Southern Illinois University at Carbondale will develop and demonstrate several technologies for the placement of coal combustion residues (CCBs) in abandoned coal mines, and will assess the environmental impact of such underground CCB placement. This report describes progress in the following areas: environmental characterization, mix development and geotechnical characterization, material handling and system economics, underground placement, and field demonstration.

  10. Environmental release of mercury from coal utilization by-products: will new mercury controls at power plants make a difference?

    SciTech Connect

    Aljoe, W.W.; Feeley, T.J., III; Brickett, L.A.; Schroeder, K.T.; Murphy, J.T. [National Energy Technology Laboratory, Pittsburgh, PA (US)

    2005-09-30

    The US Department of Energy's National Energy Technology Laboratory (DOE/NETL) uses the term coal utilization by-products (CUBs) to describe the solid materials produced by the combustion or gasification of coal. The following general observations can be drawn from results of field tests that have been carried out thus far to determine whether new technologies for mercury emission control at coal power plants will affect the release of mercury from CUBs. There appears to be only minimal potential mercury release to the environment in typical disposal or utilization application for CUBs generated using ACI control technologies. There appears to be only minimal mercury release to the environment for CUBs generated using wet FGD control technologies. The amount of mercury leached from CUBs samples tested is significantly lower than the federal drinking water standards and water quality criteria for the protection of aquatic life. 3 figs., 2 tabs.

  11. Management of dry flue gas desulfurization by-products in underground mines. Quarterly report, October 1--December 31, 1995

    SciTech Connect

    1997-05-01

    On September 30, 1993, the U.S. Department of Energy - Morgantown Energy Technology Center (DOE-METC) and Southern Illinois University at Carbondale (SITJC) entered into a cooperative research agreement entitled {open_quotes}Management of Dry Flue Gas Desulfurization By-Products in Underground Mines{close_quotes} (DE-FC21-93MC-30252). Under the agreement SIUC will develop and demonstrate two technologies for the placement of coal combustion by-products in abandoned underground coal mine workings, and assess the environmental impact of such underground placements. This report discusses the technical progress achieved during the period October 1 - December 31, 1995. Rapid Aging Test columns were placed in operation during the second quarter of 1995, and some preliminary data were acquired during this quarter. These data indicate that the highly caustic pH is initially generated in the pneumatic mix, but that such pH is short lived. The initial pH rapidly declines to the range of 8 to 9. Leachates in this pH range will have little or no effect on environmental concerns. Dedicated sampling equipment was installed in the groundwater monitoring wells at the proposed placement site at the Peabody Number 10 mine. Also, the groundwater monitoring wells were {open_quotes}developed{close_quotes} during the quarter to remove the fines trapped in the sand pack and screen. A new procedure was used in this process, and proved successful. A series of tests concerning the geotechnical characteristics of the pneumatic mixes were conducted. Results show that both moisture content and curing time have a direct effect on the strength of the mixes. These are, of course, the expected general results. The Christmas holidays and the closing of the University during an extended period affected the progress of the program during the quarter. However, the program is essentially on schedule, both technically and fiscally, and any delays will be overcome during the first quarter of 1996.

  12. Poly(ethylene oxide)-Assisted Macromolecular Self-Assembly of Lignin in ABS Matrix for Sustainable Composite Applications

    DOE PAGES [OSTI]

    Akato, Kokouvi M.; Tran, Chau D.; Chen, Jihua; Naskar, Amit K.

    2015-11-05

    Here we report the compatibilization of biomass-derived lignin polymer in acrylonitrile butadiene styrene (ABS) thermoplastic matrix without loss of mechanical properties via poly(ethylene oxide) (PEO)-mediated macromolecular self-assembly. ABS was blended with lignin in different concentrations, and blends with 10 wt % PEO (relative to lignin) were prepared. The relative tensile strength improved slightly at low lignin content but diminished rapidly as the lignin content was increased. However, the inclusion of PEO as an interfacial adhesion promoter helped avoid deleterious effects. Dynamic mechanical analysis showed that PEO plasticized the hard phase and thus lowered the activation energy (Ea) for its relaxationmore » but caused stiffening of the soft phase and increased its Ea. Microscopy revealed that incorporating lignin in ABS led to the statistical dispersion of discrete lignin domains (300–1000 nm) which, after PEO addition, were reduced to smaller interconnected particles (200–500 nm). The lignin-extended partially renewable ABS resins showed shear-thinning behavior and reduced viscosity compared to neat ABS. The preferred lignin-loaded compositions reinforced with 20 vol % chopped carbon fibers exhibited mechanical performances (77–80 MPa) equivalent to those of reinforced ABS materials reportedly used in 3D printing applications. In conclusion, this approach could lower the cost of ABS while reducing its carbon footprint.« less

  13. Poly(ethylene oxide)-Assisted Macromolecular Self-Assembly of Lignin in ABS Matrix for Sustainable Composite Applications

    SciTech Connect

    Akato, Kokouvi M.; Tran, Chau D.; Chen, Jihua; Naskar, Amit K.

    2015-11-05

    Here we report the compatibilization of biomass-derived lignin polymer in acrylonitrile butadiene styrene (ABS) thermoplastic matrix without loss of mechanical properties via poly(ethylene oxide) (PEO)-mediated macromolecular self-assembly. ABS was blended with lignin in different concentrations, and blends with 10 wt % PEO (relative to lignin) were prepared. The relative tensile strength improved slightly at low lignin content but diminished rapidly as the lignin content was increased. However, the inclusion of PEO as an interfacial adhesion promoter helped avoid deleterious effects. Dynamic mechanical analysis showed that PEO plasticized the hard phase and thus lowered the activation energy (Ea) for its relaxation but caused stiffening of the soft phase and increased its Ea. Microscopy revealed that incorporating lignin in ABS led to the statistical dispersion of discrete lignin domains (300–1000 nm) which, after PEO addition, were reduced to smaller interconnected particles (200–500 nm). The lignin-extended partially renewable ABS resins showed shear-thinning behavior and reduced viscosity compared to neat ABS. The preferred lignin-loaded compositions reinforced with 20 vol % chopped carbon fibers exhibited mechanical performances (77–80 MPa) equivalent to those of reinforced ABS materials reportedly used in 3D printing applications. In conclusion, this approach could lower the cost of ABS while reducing its carbon footprint.

  14. A HUMAN RELIABILITY-CENTERED APPROACH TO THE DEVELOPMENT OF JOB AIDS FOR REVIEWERS OF MEDICAL DEVICES THAT USE RADIOLOGICAL BYPRODUCT MATERIALS.

    SciTech Connect

    COOPER, S.E.; BROWN, W.S.; WREATHALL, J.

    2005-02-02

    The U.S. Nuclear Regulatory Commission (NRC) is engaged in an initiative to risk-inform the regulation of byproduct materials. Operating experience indicates that human actions play a dominant role in most of the activities involving byproduct materials, which are radioactive materials other than those used in nuclear power plants or in weapons production, primarily for medical or industrial purposes. The overall risk of these activities is strongly influenced by human performance. Hence, an improved understanding of human error, its causes and contexts, and human reliability analysis (HRA) is important in risk-informing the regulation of these activities. The development of the human performance job aids was undertaken by stages, with frequent interaction with the prospective users. First, potentially risk significant human actions were identified based on reviews of available risk studies for byproduct material applications and of descriptions of events for byproduct materials applications that involved potentially significant human actions. Applications from the medical and the industrial domains were sampled. Next, the specific needs of the expected users of the human performance-related capabilities were determined. To do this, NRC headquarters and region staff were interviewed to identify the types of activities (e.g., license reviews, inspections, event assessments) that need HRA support and the form in which such support might best be offered. Because the range of byproduct uses regulated by NRC is so broad, it was decided that initial development of knowledge and tools would be undertaken in the context of a specific use of byproduct material, which was selected in consultation with NRC staff. Based on needs of NRC staff and the human performance related characteristics of the context chosen, knowledge resources were then compiled to support consideration of human performance issues related to the regulation of byproduct materials. Finally, with

  15. Ab Initio Many-Body Calculations Of Nucleon-Nucleus Scattering

    SciTech Connect

    Quaglioni, S; Navratil, P

    2008-12-17

    We develop a new ab initio many-body approach capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach preserves translational symmetry and Pauli principle. We outline technical details and present phase shift results for neutron scattering on {sup 3}H, {sup 4}He and {sup 10}Be and proton scattering on {sup 3,4}He, using realistic nucleon-nucleon (NN) potentials. Our A = 4 scattering results are compared to earlier ab initio calculations. We find that the CD-Bonn NN potential in particular provides an excellent description of nucleon-{sup 4}He S-wave phase shifts. We demonstrate that a proper treatment of the coupling to the n-{sup 10}Be continuum is successful in explaining the parity-inverted ground state in {sup 11}Be.

  16. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

    SciTech Connect

    Zen, Andrea; Luo, Ye Mazzola, Guglielmo Sorella, Sandro; Guidoni, Leonardo

    2015-04-14

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.

  17. Bridging a gap between continuum-QCD and ab initio predictions of hadron observables

    DOE PAGES [OSTI]

    Binosi, Daniele; Chang, Lei; Papavassiliou, Joannis; Roberts, Craig D.

    2015-01-23

    Within contemporary hadron physics there are two common methods for determining the momentum-dependence of the interaction between quarks: the top-down approach, which works toward an ab initio computation of the interaction via direct analysis of the gauge-sector gap equations; and the bottom-up scheme, which aims to infer the interaction by fitting data within a well-defined truncation of those equations in the matter sector that are relevant to bound-state properties. We unite these two approaches by demonstrating that the renormalisation-group-invariant running-interaction predicted by contemporary analyses of QCDs gauge sector coincides with that required in order to describe ground-state hadron observables usingmorea nonperturbative truncation of QCDs DysonSchwinger equations in the matter sector. This bridges a gap that had lain between nonperturbative continuum-QCD and the ab initio prediction of bound-state properties.less

  18. Roadmap for Agriculture Biomass Feedstock Supply in the United States

    SciTech Connect

    J. Richard Hess; Thomas D. Foust; Reed Hoskinson; David Thompson

    2003-11-01

    The Biomass Research and Development Technical Advisory Committee established a goal that biomass will supply 5% of the nation’s power, 20% of its transportation fuels, and 25% of its chemicals by 2030. These combined goals are approximately equivalent to 30% of the country’s current petroleum consumption. The benefits of a robust biorefinery industry supplying this amount of domestically produced power, fuels, and products are considerable, including decreased demand for imported oil, revenue to the depressed agricultural industry, and revitalized rural economies. A consistent supply of highquality, low-cost feedstock is vital to achieving this goal. This biomass roadmap defines the research and development (R&D) path to supplying the feedstock needs of the biorefinery and to achieving the important national goals set for biomass. To meet these goals, the biorefinery industry must be more sustainable than the systems it will replace. Sustainability hinges on the economic profitability of all participants, on environmental impact of every step in the process, and on social impact of the product and its production. In early 2003, a series of colloquies were held to define and prioritize the R&D needs for supplying feedstock to the biorefinery in a sustainable manner. These colloquies involved participants and stakeholders in the feedstock supply chain, including growers, transporters, equipment manufacturers, and processors as well as environmental groups and others with a vested interest in ensuring the sustainability of the biorefinery. From this series of colloquies, four high-level strategic goals were set for the feedstock area: • Biomass Availability – By 2030, 1 billion dry tons of lignocellulosic feedstock is needed annually to achieve the power, fuel, and chemical production goals set by the Biomass Research and Development Technology Advisory Production Committee • Sustainability – Production and use of the 1 billion dry tons annually must be

  19. Preparation and immunoreactivity of high specific activity indium-111-DTPA labeled monoclonal antibody (MoAb) using ultrapure indium-111

    SciTech Connect

    Zoghbi, S.S.; Neumann, R.D.; Gottschalk, A.

    1986-10-01

    The preparation of high-specific activity /sup 111/In-DTPA-MoAb without increasing the number of DTPA molecules per Ab was investigated. Instant thin layer chromatography was used to assay the relationship between labeling efficiencies and specific activities. With ultrapurified /sup 111/In, the specific activity of the radiolabeled MoAb approached the expected theoretic maximum of 100 muCi/microgram. The bioactivity of such high-specific activity preparation showed no degradation as measured by in vitro cell binding assay.

  20. Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    to Astrophysics | Argonne Leadership Computing Facility Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion to Astrophysics PI Name: Frederico Fiuza PI Email: fiuza@slac.stanford.edu Institution: SLAC National Accelerator Laboratory Allocation Program: ALCC Allocation Hours at ALCF: 60 Million Year: 2016 Research Domain: Physics Fusion energy is regarded as a possible long--term energy solution for humanity, capable of providing the energy resources to drive economic

  1. Fungal-specific transcription factor AbPf2 activates pathogenicity in Alternaria brassicicola

    SciTech Connect

    Cho, Yangrae; Ohm, Robin A.; Grigoriev, Igor V.; Srivastava, Akhil

    2012-12-03

    Alternaria brassicicola is a successful saprophyte and necrotrophic plant pathogen. To identify molecular determinants of pathogenicity, we created non-pathogenic mutants of a transcription factor-encoding gene, AbPf2. The frequency and timing of germination and appressorium formation on host plants were similar between the non-pathogenic abpf2 mutants and wild-type A. brassicicola. The mutants were also similar in vitro to wild-type A. brassicicola in terms of vegetative growth, conidium production, and responses to a phytoalexin, reactive oxygen species and osmolites. The hyphae of the mutants grew slowly but did not cause disease symptoms on the surface of host plants. Transcripts of the AbPf2 gene increased exponentially soon after wild-type conidia contacted their host plants . A small amount of AbPf2 protein, as monitored using GFP fusions, was present in young, mature conidia. The protein level decreased during saprophytic growth, but increased and was located primarily in fungal nuclei during pathogenesis. Levels of the proteins and transcripts sharply decreased following colonization of host tissues beyond the initial infection site. When expression of the transcription factor was induced in the wild-type during early pathogenesis, 106 fungal genes were also induced in the wild-type but not in the abpf2 mutants. Notably, 33 of the 106 genes encoded secreted proteins, including eight putative effector proteins. Plants inoculated with abpf2 mutants expressed higher levels of genes associated with photosynthesis, the pentose phosphate pathway and primary metabolism, but lower levels of defense-related genes. Our results suggest that AbPf2 is an important regulator of pathogenesis, but does not affect other cellular processes in A. brassicicola.

  2. Ab initio molecular dynamics simulation of pressure-induced phase transformation of BeO

    SciTech Connect

    Xiao, H. Y.; Duan, G.; Zu, X. T.; Weber, W. J.

    2011-05-05

    Ab initio molecular dynamics (MD) method has been used to study high pressure-induced phase transformation in BeO based on the local density approximation (LDA) and the generalized gradient approximation (GGA). Both methods show that the wurtzite (WZ) and zinc blende (ZB) BeO transforms to the rocksalt (RS) structure smoothly at high pressure. The transition pressures obtained from the LDA method are about 40 GPa larger than the GGA result for both WZ ? RS and ZB ? RS phase transformations, and the phase transformation mechanisms revealed by the LDA and GGA methods are different. For WZ ? RS phase transformations both mechanisms obtained from the LDA and GGA methods are not comparable to the previous ab initio MD simulations of WZ BeO at 700 GPa based on the GGA method. It is suggested that the phase transformation mechanisms of BeO revealed by the ab initio MD simulations are affected remarkably by the exchangecorrelation functional employed and the way of applying pressure.

  3. Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface

    SciTech Connect

    Geng, Hua Y.

    2015-02-15

    A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics (AI-PIMD) simulation, without compromising the overall accuracy. To validate the method, the internal energy and free energy of an Einstein crystal are calculated and compared with the analytical solutions. As a preliminary application, we assess the performance of the method in a realistic model—the FCC phase of dense atomic hydrogen, in which the calculated result shows that the acceleration rate is about 3 to 4-fold for a two-level implementation, and can be increased up to 10 times if extrapolation is used. With only 16 beads used for the ab initio potential sampling, this method gives a well converged internal energy. The residual error in pressure is just about 3 GPa, whereas it is about 20 GPa for a plain AI-PIMD calculation with the same number of beads. The vibrational free energy of the FCC phase of dense hydrogen at 300 K is also calculated with an AI-PIMD thermodynamic integration method, which gives a result of about 0.51 eV/proton at a density of r{sub s}=0.912.

  4. The RCK Domain of the KtrAB K+ Transporter: Multiple Conformations of an Octameric Ring

    SciTech Connect

    Albright,R.; Vazquez Ibar, J.; Kim, C.; Gruner, S.; Morais-Cabral, J.

    2006-01-01

    The KtrAB ion transporter is a complex of the KtrB membrane protein and KtrA, an RCK domain. RCK domains regulate eukaryotic and prokaryotic membrane proteins involved in K{sup +} transport. Conflicting functional models have proposed two different oligomeric arrangements for RCK domains, tetramer versus octamer. Our results for the KtrAB RCK domain clearly show an octamer in solution and in the crystal. We determined the structure of this protein in three different octameric ring conformations that resemble the RCK-domain octamer observed in the MthK potassium channel but show striking differences in size and symmetry. We present experimental evidence for the association between one RCK octameric ring and two KtrB membrane proteins. These results provide insights into the quaternary organization of the KtrAB transporter and its mechanism of activation and show that the RCK-domain octameric ring model is generally applicable to other ion-transport systems.

  5. United States Department of Agriculture | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    1 Mission Statement 2 Vision 3 Strategic Plan Framework 4 Agencies 4.1 Agricultural Marketing Service (AMS) 4.2 Agricultural Research Service (ARS) 4.3 Animal and Plant Health...

  6. U.S. Department of Agriculture | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    1 Mission Statement 2 Vision 3 Strategic Plan Framework 4 Agencies 4.1 Agricultural Marketing Service (AMS) 4.2 Agricultural Research Service (ARS) 4.3 Animal and Plant Health...

  7. Agricultural Monitoring and Evaluation Systems: What can we learn...

    OpenEI (Open Energy Information) [EERE & EIA]

    Sector: Land, Climate Focus Area: Agriculture, Land Use Topics: Implementation, GHG inventory Resource Type: Publications, Lessons learnedbest practices, Case studies...

  8. Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture...

    Office of Scientific and Technical Information (OSTI)

    Title: Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture Authors: Navratil, P ; Roth, R ; Quaglioni, S Publication Date: 2011-05-23 OSTI Identifier: 1122228 ...

  9. Re-Use of Clean Coal Technology By-Products in the Construction of Low Permeability Liners. Final report

    SciTech Connect

    Wolfe, William E.; Butalia, Tarunjit S.; Walker, Harold; Mitsch, William

    2005-07-15

    This final project report presents the results of a research program conducted at The Ohio State University from January 3, 2000 to June 30, 2005 to investigate the long-term use of stabilized flue gas desulfurization (FGD) materials in the construction of low permeability liners for ponds and wetlands. The objective of the research program was to establish long-term field-verified time-dependent relationships for the performance of liners constructed from stabilized FGD byproducts generated in Ohio. The project objective was accomplished with a coordinated program of testing and analyzing small-scale laboratory specimens under controlled conditions, mediumscale wetland experiments, and monitoring of a full-scale FGD-lined pond facility. Although the specific uses directly addressed by this report include liners for surface impoundments, the results presented in this study are also useful in other applications especially in the design of daily covers and liners for landfills, seepage cutoff walls and trenches, and for nutrient retention and pollution mitigation wetlands. The small-scale laboratory tests and monitoring of the full-scale FGD lined facility (capacity of one million gallons) shows that stabilized FGD materials can be used as low permeability liners in the construction of water and manure holding ponds. Actual long-term permeability coefficients in the range of 10-7 cm/sec (3 x 10-9 ft/sec) can be obtained in the field by compacting lime and fly ash enriched stabilized FGD materials. Leachate from the FGD material meets Ohios non-toxic criteria for coal combustion by-products, and for most potential contaminants the national primary and secondary drinking water standards are also met. The low permeability non-toxic FGD material investigated in this study poses very minimal risks, if any, for groundwater contamination. The FGD wetland experiments indicated no significant differences in phosphorus retention between the clay and FGD

  10. Production development and utilization of Zimmer Station wet FGD by-products. Final report. Volume 1, Executive summary

    SciTech Connect

    Smith, Kevin; Beeghly, Joel H.

    2000-11-30

    About 30 electric utility units with a combined total of 15,000 MW utilize magnesium enhanced lime flue gas desulfurization (FGD) systems. A disadvantage of this and other inhibited or natural oxidation wet FGD systems is the capital and operating cost associated with landfill disposal of the calcium sulfite based solids. Fixation to stabilize the solids for compaction in a landfill also consumes fly ash that otherwise may be marketable. This Executive Summary describes efforts to dewater the magnesium hydroxide and gypsum slurries and then process the solids into a more user friendly and higher value form. To eliminate the cost of solids disposal in its first generation Thiosorbic® system, the Dravo Lime Company developed the ThioClear® process that utilizes a magnesium based absorber liquor to remove S02 with minimal suspended solids. Magnesium enhanced lime is added to an oxidized bleed stream of thickener overflow (TOF) to produce magnesium hydroxide [Mg(OH)2] and gypsum (CaS04 • 2H20), as by-products. This process was demonstrated at the 3 to 5 MW closed loop FGD system pilot plant at the Miami Fort Station of Cinergy, near Cincinnati, Ohio with the help of OCDO Grant Agreement CDO/D-91-6. A similar process strictly for'recovery and reuse of Mg(OH)2 began operation at the Zimmer Station of Cinergy in late 1994 that can produce 900 pounds of Mg(OH)2 per hour and 2,600 pounds of gypsum per hour. This by-product plant, called the Zimmer Slipstream Magnesium Hydroxide Recovery Project Demonstration, was conducted with the help of OCDO Grant Agreement CDO/D-921-004. Full scale ThioClear® plants began operating in 1997 at the 130 MW Applied Energy Services plant, in Monaca, PA, and in year 2000 at the 1,330 MW Allegheny Energy Pleasants Station at St. Marys, WV.

  11. Management of dry flue gas desulfurization by-products in underground mines. Quarterly report, October--December 1994

    SciTech Connect

    Chugh, Y.; Dutta, D.; Esling, S.; Ghafoori, N.; Paul, B.; Sevim, H.; Thomasson, E.

    1995-01-01

    On September 30, 1993, the US Department of Energy, Morgantown Energy Technology Center and Southern Illinois University at Carbondale (SIUC) entered into a cooperative agreement entitled ``Management of Dry Flue Gas Desulfurization By-Products in Underground Mines`` (DE-FC21-93MC30252). Under the agreement, Southern Illinois University at Carbondale will develop and demonstrate several technologies for the placement of coal combustion residues in abandoned coal mines, and will assess the environmental impact of such underground residues placement. The major event during the quarter was the demonstration of the SEEC, Inc. technology for loading and transporting coal combustion residues in the SEEC developed Collapsible Intermodal Containers (CIC). The demonstration was held on November 17, 1994, at the Illinois Power Company Baldwin power plant, and was attended by about eighty (80) invited guest. Also during the quarter meetings were held with Peabody Coal Company officials to finalize the area in the Peabody No. 10 mine to be used for the placement of coal combustion residues. Work under the Materials Handling and Systems Economics area continued, particularly in refining the costs and systems configuration and in economic evaluation of various systems using equipment leasing rather than equipment purchases. Likewise, work progressed on residues characterization, with some preparations being made for long-term testing.

  12. Breckinridge Project, initial effort. Report VII, Volume I. Introduction and background. [Storage losses of 28 products and by-products

    SciTech Connect

    none,

    1982-01-01

    The proposed plant site consists of 1594 acres along the Ohio River in Breckinridge County, Kentucky. An option to purchase the site has been secured on behalf of the Breckinridge Project by the Commonwealth of Kentucky Department of Energy. Figure 1 is an area map locating the site with respect to area cities and towns. The nearest communities to the site are the hamlet of Stephensport, Kentucky, about 3-1/2 miles northeast and Cloverport, Kentucky, which is 6 miles to the southwest. The nearest major cities are Owensboro, Kentucky, 45 road miles to the west and Louisville, Kentucky, 65 miles to the northeast. The Breckinridge facility will convert about 23,000 TPD of run-of-mine (ROM) coal into a nominal 50,000 BPD of hydrocarbon liquids including a significant quantity of transportation fuels. Major products refined for marketing include pipeline gas, propane, butane, 105 RONC gasoline reformate, middle distillate and heavy distillate. By-products include sulfur, anhydrous ammonia, and commercial-grade phenol. Care is being taken to minimize the impact of the facility operations on the environment. Water and wastewater treatment systems have been designed to achieve zero discharge. Waste solids will be disposed of in a carefully designed and well-monitored landfill operation. Also, special design features have been included to minimize air emissions.

  13. Treatability study on the use of by-product sulfur in Kazakhstan for the stabilization of hazardous and radioactive wastes

    SciTech Connect

    Kalb, P.D.; Milian, L.W.; Yim, S.P.; Dyer, R.S.; Michaud, W.R.

    1997-12-01

    The Republic of Kazakhstan generates significant quantities of excess elemental sulfur from the production and refining of petroleum reserves. In addition, the country also produces hazardous, and radioactive wastes which require treatment/stabilization. In an effort to find secondary uses for the elemental sulfur, and simultaneously produce a material which could be used to encapsulate, and reduce the dispersion of harmful contaminants into the environment, BNL evaluated the use of the sulfur polymer cement (SPC) produced from by-product sulfur in Kazakhstan. This thermoplastic binder material forms a durable waste form with low leaching properties and is compatible with a wide range of waste types. Several hundred kilograms of Kazakhstan sulfur were shipped to the US and converted to SPC (by reaction with 5 wt% organic modifiers) for use in this study. A phosphogypsum sand waste generated in Kazakhstan during the purification of phosphate fertilizer was selected for treatment. Waste loadings of 40 wt% were easily achieved. Waste form performance testing included compressive strength, water immersion, and Accelerated Leach Testing.

  14. Treatability study on the use of by-product sulfur in Kazakhstan for the stabilization of hazardous and radioactive wastes

    SciTech Connect

    Yim, Sung Paal; Kalb, P.D.; Milian, L.W.

    1997-08-01

    The Republic of Kazakhstan generates significant quantities of excess sulfur from the production and refining of petroleum reserves. In addition, the country also produces hazardous, and radioactive wastes which require treatment/stabilization. In an effort to find secondary uses for the elemental sulfur, and simultaneously produce a material which could be used to encapsulate, and reduce the dispersion of harmful contaminants into the environment, BNL evaluated the use of the sulfur polymer cement (SPC) produced from by-product sulfur in Kazakhstan. This thermoplastic binder material forms a durable waste form with low leaching properties and is compatible with a wide range of waste types. Several hundred kilograms of Kazakhstan sulfur were shipped to the U.S. and converted to SPC (by reaction with 5 wt% organic modifiers) for use in this study. A phosphogypsum sand waste generated in Kazakhstan during the purification of phosphate fertilizer was selected for treatment. Waste loading of 40 wt% were easily achieved. Waste form performance testing included compressive strength, water immersion, and Accelerated Leach Testing. 14 refs., 7 figs., 6 tabs.

  15. Genotoxicity analysis of two halonitromethanes, a novel group of disinfection by-products (DBPs), in human cells treated in vitro

    SciTech Connect

    Liviac, Danae; Creus, Amadeu; Marcos, Ricard

    2009-04-15

    Halonitromethanes (HNMs) constitute an emerging class of disinfection by-products (DBPs) produced when chlorine and/or ozone are used for water treatment. The HNMs are structurally similar to halomethanes, but have a nitro-group in place of hydrogen bonded to the central carbon atom. Since little information exists on the genotoxic potential of HNMs, a study has been carried out with two HNM compounds, namely trichloronitromethane (TCNM) and bromonitromethane (BNM) by using human cells. Primary damage induction has been measured with the Comet assay, which is used to determine both the repair kinetics of the induced damage and the proportion of induced oxidative damage. In addition, the fixed DNA damage has been evaluated by using the micronucleus (MN) assay. The results obtained indicate that both compounds are genotoxic, inducing high levels of DNA breaks in the Comet assay, and that this DNA damage repairs well over time. In addition, oxidized bases constitute a high proportion of DNA-induced damage (50-75%). Contrarily, no positive effects were observed in the frequency of micronucleus, which measures both clastogenic and aneugenic effects, neither using TK6 cells nor peripheral blood lymphocytes. This lack of fixed genetic damage would minimize the potential mutagenic risk associated with HNMs exposure.

  16. Climate policy implications for agricultural water demand

    SciTech Connect

    Chaturvedi, Vaibhav; Hejazi, Mohamad I.; Edmonds, James A.; Clarke, Leon E.; Kyle, G. Page; Davies, Evan; Wise, Marshall A.; Calvin, Katherine V.

    2013-03-01

    Energy, water and land are scarce resources, critical to humans. Developments in each affect the availability and cost of the others, and consequently human prosperity. Measures to limit greenhouse gas concentrations will inevitably exact dramatic changes on energy and land systems and in turn alter the character, magnitude and geographic distribution of human claims on water resources. We employ the Global Change Assessment Model (GCAM), an integrated assessment model to explore the interactions of energy, land and water systems in the context of alternative policies to limit climate change to three alternative levels: 2.5 Wm-2 (445 ppm CO2-e), 3.5 Wm-2 (535 ppm CO2-e) and 4.5 Wm-2 (645 ppm CO2-e). We explore the effects of two alternative land-use emissions mitigation policy options—one which taxes terrestrial carbon emissions equally with fossil fuel and industrial emissions, and an alternative which only taxes fossil fuel and industrial emissions but places no penalty on land-use change emissions. We find that increasing populations and economic growth could be anticipated to almost triple demand for water for agricultural systems across the century even in the absence of climate policy. In general policies to mitigate climate change increase agricultural demands for water still further, though the largest changes occur in the second half of the century, under both policy regimes. The two policies examined profoundly affected both the sources and magnitudes of the increase in irrigation water demands. The largest increases in agricultural irrigation water demand occurred in scenarios where only fossil fuel emissions were priced (but not land-use change emission) and were primarily driven by rapid expansion in bioenergy production. In these scenarios water demands were large relative to present-day total available water, calling into question whether it would be physically possible to produce the associated biomass energy. We explored the potential of improved

  17. Agricultural Irrigation Demand Response Estimation Tool

    Energy Science and Technology Software Center

    2014-02-01

    This program is used to model the energy demand of agricultural irrigation pumps, used to maintain soil moisture levels in irrigated fields. This modeling is accomplished using historical data from evapotranspirationmeasuring weather stations (from the California Irrigation Management Information System) as well as irrigation system characteristics for the field(s) to be modeled. The modelled energy demand is used to estimate the achievable demand response (DR) potential of the field(s), for use in assessing the valuemore » of the DR for the utility company. The program can accept input data with varying degrees of rigor, and estimate the uncertainty of the output accordingly.« less

  18. Agriculture, land use, and commercial biomass energy

    SciTech Connect

    Edmonds, J.A.; Wise, M.A.; Sands, R.D.; Brown, R.A.; Kheshgi, H.

    1996-06-01

    In this paper we have considered commercial biomass energy in the context of overall agriculture and land-use change. We have described a model of energy, agriculture, and land-use and employed that model to examine the implications of commercial biomass energy or both energy sector and land-use change carbon emissions. In general we find that the introduction of biomass energy has a negative effect on the extent of unmanaged ecosystems. Commercial biomass introduces a major new land use which raises land rental rates, and provides an incentive to bring more land into production, increasing the rate of incursion into unmanaged ecosystems. But while the emergence of a commercial biomass industry may increase land-use change emissions, the overall effect is strongly to reduce total anthropogenic carbon emissions. Further, the higher the rate of commercial biomass energy productivity, the lower net emissions. Higher commercial biomass energy productivity, while leading to higher land-use change emissions, has a far stronger effect on fossil fuel carbon emissions. Highly productive and inexpensive commercial biomass energy technologies appear to have a substantial depressing effect on total anthropogenic carbon emissions, though their introduction raises the rental rate on land, providing incentives for greater rates of deforestation than in the reference case.

  19. Agricultural, industrial and municipal waste management

    SciTech Connect

    Not Available

    1985-01-01

    It is right that consideration of the environment is of prime importance when agricultural and industrial processes are being developed. This book compiles the papers presented at the Institution of Mechanical Engineers conference. The contents include: The use of wastes for land reclamation and restoration; landfill, an environmentally acceptable method of waste disposal and an economic source of energy; control of leachate from waste disposal landfill sites using bentonite; landfill gas migration from operational landfill sites, monitoring and prevention; monitoring of emissions from hazardous waste incineration; hazardous wastes management in Hong Kong, a summary of a report and recommendations; the techniques and problems of chemical analysis of waste waters and leachate from waste tips; a small scale waste burning combustor; energy recovery from municipal waste by incineration; anaerobic treatment of industrial waste; a review of developments in the acid hydrolysis of cellulosic wastes; reduction of slag deposits by magnesium hydroxide injection; integrated rural energy centres (for agriculture-based economies); resource recovery; straw as a fuel in the UK; the computer as a tool for predicting the financial implications of future municipal waste disposal and recycling projects; solid wastes as a cement kiln fuel; monitoring and control of landfill gas; the utilization of waste derived fuels; the economics of energy recovery from municipal and industrial wastes; the development and construction of a municipal waste reclamation plant by a local authority.

  20. EXPLORING INTERMEDIATE (5-40 AU) SCALES AROUND AB AURIGAE WITH THE PALOMAR FIBER NULLER

    SciTech Connect

    Kühn, J.; Mennesson, B.; Liewer, K.; Martin, S.; Loya, F.; Serabyn, E.; Millan-gabet, R.

    2015-02-10

    We report on recent K{sub s} -band interferometric observations of the young pre-main-sequence star AB Aurigae obtained with the Palomar Fiber Nuller (PFN). Reaching a contrast of a few 10{sup –4} inside a field of view extending from 35 to 275 mas (5-40 AU at AB Aur's distance), the PFN is able to explore angular scales that are intermediate between those accessed by coronagraphic imaging and long baseline interferometry. This intermediate region is of special interest given that many young stellar objects are believed to harbor extended halos at such angular scales. Using destructive interference (nulling) between two sub-apertures of the Palomar 200 inch telescope and rotating the telescope pupil, we measured a resolved circumstellar excess at all probed azimuth angles. The astrophysical null measured over the full rotation is fairly constant, with a mean value of 1.52%, and a slight additional azimuthal modulation of ±0.2%. The isotropic astrophysical null is indicative of circumstellar emission dominated by an azimuthally extended source, possibly a halo, or one or more rings of dust, accounting for several percent of the total K{sub s}-band flux. The modest azimuthal variation may be explained by some skewness or anisotropy of the spatially extended source, e.g., an elliptical or spiral geometry, or clumping, but it could also be due to the presence of a point source located at a separation of ∼120 mas (17 AU) with ∼6 × 10{sup –3} of the stellar flux. We combine our results with previous Infrared Optical Telescope Array observations of AB Aur at H band, and demonstrate that a dust ring located at ∼30 mas (4.3 AU) represents the best-fitting model to explain both sets of visibilities. We are also able to test a few previously hypothesized models of the incoherent component evident at longer interferometric baselines.

  1. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect

    Matthew Neurock; David A. Walthall

    2006-05-07

    One of the greatest societal challenges over the next decade is the production of cheap, renewable energy for the 10 billion people that inhabit the earth. This will require the development of various different energy sources potentially including fuels derived from methane, coal, and biomass and alternatives sources such as solar, wind and nuclear energy. One approach will be to synthesize gasoline and other fuels from simpler hydrocarbons such as CO derived from methane or other U.S. based sources such as coal. Syngas (CO and H{sub 2}) can be readily converted into higher molecular weight hydrocarbons through Fischer-Tropsch synthesis. Fischer-Tropsch synthesis involves the initiation or activation of CO and H{sub 2} bonds, the subsequent propagation steps including hydrogenation and carbon-carbon coupling, followed by chain termination reactions. Commercially viable catalysts include supported Co and Co-alloys. Over the first two years of this project we have used ab initio methods to determine the adsorption energies for all reactants, intermediates, and products along with the overall reaction energies and their corresponding activation barriers over the Co(0001) surface. Over the third year of the project we developed and advanced an ab initio-based kinetic Monte Carlo simulation code to simulate Fischer Tropsch synthesis. This report details our work over the last year which has focused on the derivation of kinetic parameters for the elementary steps involved in FT synthesis from ab initio density functional theoretical calculations and the application of the kinetic Monte Carlo algorithm to simulate the initial rates of reaction for FT over the ideal Co(0001) surface. The results from our simulations over Co(0001) indicate the importance of stepped surfaces for the activation of adsorbed CO. In addition, they demonstrate that the dominant CH{sub x}* surface intermediate under steady state conditions is CH*. This strongly suggests that hydrocarbon coupling

  2. Initial oxidation of TiAl: An ab-initio investigation

    SciTech Connect

    Bakulin, Alexander V. Kulkova, Svetlana E.; Hu, Qing-Miao; Yang, Rui

    2014-11-14

    We present ab-initio investigation of oxygen adsorption up to two monolayer coverage on the stoichiometric TiAl(100) surface to illustrate the initial oxidation stage. The formation of band gap near the Fermi level demonstrates the transformation from metal to oxide surface with increasing oxygen coverage. The oxidation of Ti rather than Al is observed from our electronic structure calculations. The energy barriers of oxygen diffusion between different sites on surface as well as in subsurface and bulk region are derived. It is shown that the diffusion of oxygen is much easier on the surface than that into the subsurface region.

  3. Continuous measurement of blast furnace burden profile at SSAB Tunnplat AB

    SciTech Connect

    Virtala, J.; Edberg, N.; Hallin, M. . Ironmaking Division)

    1993-01-01

    A unique profile meter system is installed on Blast Furnace No. 2 in SSAB - Swedish Steel AB, Lulea, Sweden. This system measures the charge material burden profile across the furnace top diameter before and after each charge. The system generates real-time data, which is graphically presented by the system on a monitor and includes burden descent speed, layer thickness of the coke and ore (corrected for descent), ore to coke ratio, and burden skewing. The system is described along with operational results.

  4. Testing the density matrix expansion against ab initio calculations of trapped neutron drops

    SciTech Connect

    Bogner, S. K.; Hergert, H.; Furnstahl, R. J.; Kortelainen, Erno M; Stoitsov, M. V.; Maris, Pieter; Vary, J. P.

    2011-01-01

    Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved. Several DME implementation strategies are tested for neutron drop systems in harmonic traps by comparing to Hartree-Fock (HF) and ab initio no-core full configuration (NCFC) calculations with a model interaction (Minnesota potential). The new DME with exact treatment of Hartree contributions is found to best reproduce HF results and supplementing the functional with fit Skyrme-like contact terms shows systematic improvement toward the full NCFC results.

  5. AB INITIO STUDIES OF COKE FORMATION ON NI CATALYSTS DURING METHANE REFORMING

    SciTech Connect

    David S. Sholl

    2003-09-25

    The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts.

  6. Ab initio calculations of the electronic structure of silicon nanocrystals doped with shallow donors (Li, P)

    SciTech Connect

    Kurova, N. V. Burdov, V. A.

    2013-12-15

    The results of ab initio calculations of the electronic structure of Si nanocrystals doped with shallow donors (Li, P) are reported. It is shown that phosphorus introduces much more significant distortions into the electronic structure of the nanocrystal than lithium, which is due to the stronger central cell potential of the phosphorus ion. It is found that the Li-induced splitting of the ground state in the conduction band of the nanocrystal into the singlet, doublet, and triplet retains its inverse structure typical for bulk silicon.

  7. Treatment of metal-laden hazardous wastes with advanced clean coal technology by-products. Quarterly report, November 1994--February 1995

    SciTech Connect

    1995-03-01

    This second quarterly report describes work during the second three months of the University of Pittsburgh`s (Pitt`s) project on the {open_quotes}Treatment of Metal-Laden Hazardous Wastes with Advanced Clean Coal Technology By-Products.{close_quotes} Participating with Pitt on this project are Dravo Lime Company (DLC), Mill Service, Inc. (MSI) and the Center for Hazardous Materials Research (CHMR). The report describes the activities of the project team during the reporting period. The principal work has focussed upon the acquisition of by-product samples and their initial analysis. Other efforts during the second quarter have been directed toward identifying the first hazardous waste samples and preparing for their treatment and analysis. Relatively little data has yet been collected. Major presentation of technical details and data will appear for the first time in the third quarterly report. The activity on the project during the second quarter of Phase One, as presented in the following sections, has fallen into seven areas: (1) Acquiring by-products, (2) Analyzing by-products, (3) Identifying, analyzing and treating suitable hazardous wastes, (4) Carrying out the quality assurance/quality control program, (5) Developing background, and (6) Initiating public relations

  8. Preliminary evaluation of the use of the greater confinement disposal concept for the disposal of Fernald 11e(2) byproduct material at the Nevada Test Site

    SciTech Connect

    Cochran, J.R.; Brown, T.J.; Stockman, H.W.; Gallegos, D.P.; Conrad, S.H.; Price, L.L. |

    1997-09-01

    This report documents a preliminary evaluation of the ability of the greater confinement disposal boreholes at the Nevada Test Site to provide long-term isolation of radionuclides from the disposal of vitrified byproduct material. The byproduct material is essentially concentrated residue from processing uranium ore that contains a complex mixture of radionuclides, many of which are long-lived and present in concentrations greater than 100,000 picoCuries per gram. This material has been stored in three silos at the fernald Environmental Management Project since the early 1950s and will be vitrified into 6,000 yd{sup 3} (4,580 m{sup 3}) of glass gems prior to disposal. This report documents Sandia National Laboratories` preliminary evaluation for disposal of the byproduct material and includes: the selection of quantitative performance objectives; a conceptual model of the disposal system and the waste; results of the modeling; identified issues, and activities necessary to complete a full performance assessment.

  9. Management of dry flue gas desulfurization by-products in underground mines. Annual report, October 1993--September 1994

    SciTech Connect

    Chugh, Y.P.; Dutta, D.; Esling, S.; Ghafoori, N.; Paul, B.; Sevim, H.; Thomasson, E.

    1994-10-01

    Preliminary environmental risk assessment on the FGD by-products to be placed underground is virtually complete. The initial mixes for pneumatic and hydraulic placement have been selected and are being subject to TCLP, ASTM, and modified SLP shake tests as well as ASTM column leaching. Results of these analyses show that the individual coal combustion residues, and the residues mixes, are non-hazardous in character. Based on available information, including well logs obtained from Peabody Coal Company, a detailed study of the geology of the placement site was completed. The study shows that the disposal site in the abandoned underground mine workings at depths of between 325 and 375 feet are well below potable groundwater resources. This, coupled with the benign nature of the residues and residues mixtures, should alleviate any concern that the underground placement will have adverse effects on groundwater resources. Seven convergence stations were installed in the proposed underground placement area of the Peabody Coal Company No. 10 mine. Several sets of convergence data were obtained from the stations. A study of materials handling and transportation of coal combustion residues from the electric power plant to the injection site has been made. The study evaluated the economics of the transportation of coal combustion residues by pneumatic trucks, by pressure differential rail cars, and by SEEC, Inc. collapsible intermodal containers (CICs) for different annual handling rates and transport distances. The preliminary physico-chemical characteristics and engineering properties of various FBC fly ash-spent bed mixes have been determined, and long-term studies of these properties are continuing.

  10. Management of dry flue gas desulfurization by-products in underground mines. Quarterly report, January--March 1995

    SciTech Connect

    Chugh, Y.; Dutta, D.; Esling, S.

    1995-04-01

    On September 30, 1993, the U.S. Department of Energy, Morgantown Energy Technology Center and Southern Illinois University at Carbondale (SIUC) entered into a cooperative research agreement entitled {open_quotes}Management of Dry Flue Gas Desulfurization By-Products in Underground Mines{close_quotes} (DE-FC21-93MC 30252). Under the agreement Southern Illinois University at Carbondale will develop and demonstrate several technologies for the placement of coal combustion residues in abandoned coal mines, and will assess the environmental impact of such underground residues placement. Previous quarterly Technical Progress Reports have set forth the specific objectives of the program, as well as the management plan and the test plan for the overall program, and a discussion of these will not be repeated here. Rather, this report, will set forth the technical progress made during the period January 1 through March 31, 1995. The demonstration of the SEEC, Inc. technology for the transporting of coal combustion residues was completed with the unloading and final disposition of the three Collapsible Intermodal Containers (CIC). The loading and transport by rail of the three CIC`s was quire successful; however some difficulties were encountered in the unloading of the containers. A full topical report on the entire SEEC demonstration is being prepared. As a result of the demonstration some modifications of the SEEC concept may be undertaken. Also during the quarter the location of the injection wells at the Peabody No. 10 mine demonstration site were selected. Peabody Coal Company has developed the specifications for the wells and sought bids for the actual drilling. It is expected that the wells will be drilled early in May.

  11. Management of dry flue gas desulfurization by-products in underground mines. Quarterly technical progress report, April 1995--June 1995

    SciTech Connect

    Chugh, Y.P.; Dutta, D.; Esling, S.

    1995-07-01

    On September 30, 1993, the U.S. Department of Energy-Morgantown Energy Technology Center and Southern Illinois University at Carbondale (SIUC) entered into a cooperative research agreement entitled {open_quotes}Management of Dry Flue Gas Desulfurization By-Products in Underground Mines{close_quotes} (DE-FC21-93MC30252). Under the agreement Southern Illinois University at Carbondale will develop and demonstrate several technologies for the placement of coal combustion residues in abandoned coal mines, and will assess the environmental impact of such underground residues placement. Previous quarterly Technical Progress Reports have set forth the specific objectives of the program, and a discussion of these is not repeated here. Rather, this report discusses the technical progress made during the period April 1 - June 30, 1995. A final topical report on the SEEC, Inc. demonstration of its technology for the transporting of coal combustion residues was completed during the quarter, although final printing of the report was accomplished early in July, 1995. The SEEC technology involves the use of Collapsible Intermodal Containers (CIC`s) developed by SEEC, and the transportation of such containers - filled with fly ash or other coal combustion residues - on rail coal cars or other transportation means. Copies of the final topical report, entitled {open_quotes}The Development and Testing of Collapsible Intermodal Containers for the Handling and Transport of Coal Combustion Residues{close_quotes} were furnished to the Morgantown Energy Technology Center. The Rapid Aging Test colums were placed in operation during the quarter. This test is to determine the long-term reaction of both the pneumatic and hydraulic mixtures to brine as a leaching material, and simulates the conditions that will be encountered in the actual underground placement of the coal combustion residues mixtures. The tests will continue for about one year.

  12. Management of dry flue gas desulfurization by-products in underground mines. Quarterly report, August 1--October 31, 1997

    SciTech Connect

    Chugh, Y.P.

    1997-12-31

    The objective of this project was to develop and demonstrate two technologies for the placement of coal combustion by-products in abandoned underground coal mines, and to assess the environmental impact of these technologies for the management of CCB materials. The two technologies for the underground placement that were to be developed and demonstrated are: (1) pneumatic placement using virtually dry CCB products, and (2) hydraulic placement using a paste mixture of CCB products with about 70% solids. The period covered by this report is the second quarter of Phase 3 of the overall program. During this period over 8,000 tons of CCB mixtures was injected using the hydraulic paste technology. This amount of material virtually filled the underground opening around the injection well, and was deemed sufficient to demonstrate fully the hydraulic injection technology. By the end of this quarter about 2,000 tons of fly ash had been placed underground using the pneumatic placement technology. While the rate of injection of about 50 tons per hour met design criteria, problems were experienced in the delivery of fly ash to the pneumatic demonstration site. The source of the fly ash, the Archer Daniels Midland Company power plant at Decatur, Illinois is some distance from the demonstration site, and often sufficient tanker trucks are not available to haul enough fly ash to fully load the injection equipment. Further, on some occasions fly ash from the plant was not available. The injection well was plugged three times during the demonstration. This typically occurred due to cementation of the FBC ash in contact with water. After considerable deliberations and in consultation with the technical project officer, it was decided to stop further injection of CCB`s underground using the developed pneumatic technology.

  13. Emissions Of Greenhouse Gases From Rice Agriculture

    SciTech Connect

    M. Aslam K. Khalil

    2009-07-16

    This project produced detailed data on the processes that affect methane and nitrous oxide emissions from rice agriculture and their inter-relationships. It defines the shifting roles and potential future of these gases in causing global warming and the benefits and tradeoffs of reducing emissions. The major results include: 1). Mechanisms and Processes Leading to Methane Emissions are Delineated. Our experiments have tested the standard model of methane emissions from rice fields and found new results on the processes that control the flux. A mathematical mass balance model was used to unravel the production, oxidation and transport of methane from rice. The results suggested that when large amounts of organic matter are applied, the additional flux that is observed is due to both greater production and reduced oxidation of methane. 2). Methane Emissions From China Have Been Decreasing Over the Last Two Decades. We have calculated that methane emissions from rice fields have been falling in recent decades. This decrease is particularly large in China. While some of this is due to reduced area of rice agriculture, the bigger effect is from the reduction in the emission factor which is the annual amount of methane emitted per hectare of rice. The two most important changes that cause this decreasing emission from China are the reduced use of organic amendments which have been replaced by commercial nitrogen fertilizers, and the increased practice of intermittent flooding as greater demands are placed on water resources. 3). Global Methane Emissions Have Been Constant For More Than 20 Years. While the concentrations of methane in the atmosphere have been leveling off in recent years, our studies show that this is caused by a near constant total global source of methane for the last 20 years or more. This is probably because as some anthropogenic sources have increased, others, such as the rice agriculture source, have fallen. Changes in natural emissions appear small

  14. 4He+n+n continuum within an ab initio framework

    DOE PAGES [OSTI]

    Romero-Redondo, Carolina; Quaglioni, Sofia; Navratil, Petr; Hupin, Guillaume

    2014-07-16

    In this study, the low-lying continuum spectrum of the 6He nucleus is investigated for the first time within an ab initio framework that encompasses the 4He+n+n three-cluster dynamics characterizing its lowest decay channel. This is achieved through an extension of the no-core shell model combined with the resonating-group method, in which energy-independent nonlocal interactions among three nuclear fragments can be calculated microscopically, starting from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with three-body scattering boundary conditions by means of the hyperspherical-harmonics method on a Lagrange mesh. Using amore » soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we find the known Jπ = 2+ resonance as well as a result consistent with a new low-lying second 2+ resonance recently observed at GANIL at ~2.6 MeV above the He6 ground state. We also find resonances in the 2–, 1+, and 0– channels, while no low-lying resonances are present in the 0+ and 1– channels.« less

  15. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

    SciTech Connect

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-12-28

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S{sub 0}) electronic state has been constructed by fitting ?37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm{sup ?1}. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm{sup ?1} above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

  16. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

    DOE Data Explorer

    Teresa E. Jordan

    2015-09-30

    This submission contains information used to compute the risk factors for the GPFA-AB project (DE-EE0006726). The risk factors are natural reservoir quality, thermal resource quality, potential for induced seismicity, and utilization. The methods used to combine the risk factors included taking the product, sum, and minimum of the four risk factors. The files are divided into images, rasters, shapefiles, and supporting information. The image files show what the raster and shapefiles should look like. The raster files contain the input risk factors, calculation of the scaled risk factors, and calculation of the combined risk factors. The shapefiles include definition of the fairways, definition of the US Census Places, the center of the raster cells, and locations of industries. Supporting information contains details of the calculations or processing used in generating the files. An image of the raster will have the same name except *.png as the file ending instead of *.tif. Images with fairways or industries added to the name are composed of a raster with the relevant shapefile added. The file About_GPFA-AB_Phase1RiskAnalysisTask5DataUpload.pdf contains information the citation, special use considerations, authorship, etc. More details on each file are given in the spreadsheet list_of_contents.csv in the folder SupportingInfo. Code used to calculate values is available at https://github.com/calvinwhealton/geothermal_pfa under the folder combining_metrics.

  17. Ground state analytical ab initio intermolecular potential for the Cl{sub 2}-water system

    SciTech Connect

    Hormain, Laureline; Monnerville, Maurice Toubin, Cline; Duflot, Denis; Pouilly, Brigitte; Briquez, Stphane; Bernal-Uruchurtu, Margarita I.; Hernndez-Lamoneda, Ramn

    2015-04-14

    The chlorine/water interface is of crucial importance in the context of atmospheric chemistry. Modeling the structure and dynamics at this interface requires an accurate description of the interaction potential energy surfaces. We propose here an analytical intermolecular potential that reproduces the interaction between the Cl{sub 2} molecule and a water molecule. Our functional form is fitted to a set of high level ab initio data using the coupled-cluster single double (triple)/aug-cc-p-VTZ level of electronic structure theory for the Cl{sub 2} ? H{sub 2}O complex. The potential fitted to reproduce the three minima structures of 1:1 complex is validated by the comparison of ab initio results of Cl{sub 2} interacting with an increasing number of water molecules. Finally, the model potential is used to study the physisorption of Cl{sub 2} on a perfectly ordered hexagonal ice slab. The calculated adsorption energy, in the range 0.27 eV, shows a good agreement with previous experimental results.

  18. Operator evolution for ab initio electric dipole transitions of 4He

    DOE PAGES [OSTI]

    Schuster, Micah D.; Quaglioni, Sofia; Johnson, Calvin W.; Jurgenson, Eric D.; Navartil, Petr

    2015-07-24

    A goal of nuclear theory is to make quantitative predictions of low-energy nuclear observables starting from accurate microscopic internucleon forces. A major element of such an effort is applying unitary transformations to soften the nuclear Hamiltonian and hence accelerate the convergence of ab initio calculations as a function of the model space size. The consistent simultaneous transformation of external operators, however, has been overlooked in applications of the theory, particularly for nonscalar transitions. We study the evolution of the electric dipole operator in the framework of the similarity renormalization group method and apply the renormalized matrix elements to the calculationmore » of the 4He total photoabsorption cross section and electric dipole polarizability. All observables are calculated within the ab initio no-core shell model. Furthermore, we find that, although seemingly small, the effects of evolved operators on the photoabsorption cross section are comparable in magnitude to the correction produced by including the chiral three-nucleon force and cannot be neglected.« less

  19. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect

    Matthew Neurock

    2005-06-13

    As petroleum prices continue to rise and the United States seeks to reduce its dependency on foreign oil, there is a renewed interest in the research and development of more efficient and alternative energy sources, such as fuel cells. One approach is to utilize processes that can produce long-chain hydrocarbons from other sources. One such reaction is Fischer-Tropsch synthesis. Fischer-Tropsch synthesis is a process by which syngas (CO and H{sub 2}) is converted to higher molecular weight hydrocarbons. The reaction involves a complex set of bond-breaking and bond-making reactions, such as CO and H{sub 2} activation, hydrocarbon hydrogenation reactions, and hydrocarbon coupling reactions. This report details our initial construction of an ab initio based kinetic Monte Carlo code that can be used to begin to simulate Fischer-Tropsch synthesis over model Co(0001) surfaces. The code is based on a stochastic kinetic formalism that allows us to explicitly track the transformation of all reactants, intermediates and products. The intrinsic kinetics for the simulations were derived from the ab initio results that we reported in previous year summaries.

  20. Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores

    DOE PAGES [OSTI]

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.

    2015-01-31

    In this paper, an ab initio molecular dynamics method is employed to study low energy recoil events in zirconate pyrochlores (A2Zr2O7, A = La, Nd and Sm). It shows that both cations and anions in Nd2Zr2O7 and Sm2Zr2O7 are generally more likely to be displaced than those in La2Zr2O7. The damage end states mainly consist of Frenkel pair defects, and the Frenkel pair formation energies in Nd2Zr2O7 and Sm2Zr2O7 are lower than those in La2Zr2O7. These results suggest that the order–disorder structural transition more easily occurs in Nd2Zr2O7 and Sm2Zr2O7 resulting in a defect-fluorite structure, which agrees well with experimentalmore » observations. Our calculations indicate that oxygen migration from 48f and 8b to 8a sites is dominant under low energy irradiation. A number of new defects, including four types of cation Frenkel pairs and six types of anion Frenkel pairs, are revealed by ab initio molecular dynamics simulations. The present findings may help to advance the fundamental understanding of the irradiation response behavior of zirconate pyrochlores.« less

  1. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

    SciTech Connect

    Teresa E. Jordan

    2015-09-30

    This submission contains information used to compute the risk factors for the GPFA-AB project (DE-EE0006726). The risk factors are natural reservoir quality, thermal resource quality, potential for induced seismicity, and utilization. The methods used to combine the risk factors included taking the product, sum, and minimum of the four risk factors. The files are divided into images, rasters, shapefiles, and supporting information. The image files show what the raster and shapefiles should look like. The raster files contain the input risk factors, calculation of the scaled risk factors, and calculation of the combined risk factors. The shapefiles include definition of the fairways, definition of the US Census Places, the center of the raster cells, and locations of industries. Supporting information contains details of the calculations or processing used in generating the files. An image of the raster will have the same name except *.png as the file ending instead of *.tif. Images with “fairways” or “industries” added to the name are composed of a raster with the relevant shapefile added. The file About_GPFA-AB_Phase1RiskAnalysisTask5DataUpload.pdf contains information the citation, special use considerations, authorship, etc. More details on each file are given in the spreadsheet “list_of_contents.csv” in the folder “SupportingInfo”. Code used to calculate values is available at https://github.com/calvinwhealton/geothermal_pfa under the folder “combining_metrics”.

  2. Press Conference Call Tomorrow: Agriculture Secretary Vilsack and Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Secretary Chu to Discuss Efforts to Reduce U.S. Oil Dependence | Department of Energy Conference Call Tomorrow: Agriculture Secretary Vilsack and Energy Secretary Chu to Discuss Efforts to Reduce U.S. Oil Dependence Press Conference Call Tomorrow: Agriculture Secretary Vilsack and Energy Secretary Chu to Discuss Efforts to Reduce U.S. Oil Dependence May 4, 2011 - 12:00am Addthis WASHINGTON - TOMORROW, May 5, 2011, Agriculture Secretary Tom Vilsack and Energy Secretary Steven Chu will host a

  3. Identification of Low Emissions Agricultural Pathways and Priorities...

    OpenEI (Open Energy Information) [EERE & EIA]

    Pathways and Priorities for Mitigation in Agricultural Landscapes using Integrated Assessment Modeling and Scenarios Jump to: navigation, search Name Identification of Low...

  4. Food and Agriculture Organization of the United Nations | Open...

    OpenEI (Open Energy Information) [EERE & EIA]

    and Health Atlas (GLiPHA) Impact of the Global Forest Industry on Atmospheric Greenhouse Gas National Mitigation Planning in Agriculture: Review and Guidelines National Planning...

  5. Analysis of Impacts on Prime or Unique Agricultural Lands in...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    previous memorandum on this subject of August 1976. PDF icon AnalysisAgriculturalLands.pdf More Documents & Publications Mini-Guidance Articles from Lessons Learned Quarterly...

  6. Farmers Electric Cooperative- Residential/Agricultural Energy Efficiency Rebate Program

    Energy.gov [DOE]

    Farmers Electric Cooperative offers incentives for its residential and agricultural members to increase the energy efficiency of eligible homes and facilities. In order to receive rebates,...

  7. Climate-Smart Agriculture Country Profiles | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    featuredproductscsa-country-profiles Country: Argentina, Colombia, Costa Rica, El Salvador, Grenada, Mexico, Peru Cost: Free OpenEI Keyword(s): Agriculture, country profiles,...

  8. Climate Change and China's Agricultural Sector: An Overview of...

    OpenEI (Open Energy Information) [EERE & EIA]

    An Overview of Impacts, Adaptation and Mitigation Jump to: navigation, search Name Climate Change and China's Agricultural Sector: An Overview of Impacts, Adaptation and...

  9. Climate, Agriculture and Food Scarcity: A Strategy for Change...

    OpenEI (Open Energy Information) [EERE & EIA]

    A Strategy for Change Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Climate, Agriculture and Food Scarcity: A Strategy for Change AgencyCompany...

  10. LEDSGP/Agriculture Work Space/Tools | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    LEDSGPAgriculture Work SpaceTools < LEDSGP(Redirected from Agriculture Work SpaceTools) Jump to: navigation, search Low Emission Development Strategies Global Partnership...

  11. Before the Committee on Agriculture Subcommittee on General Farm...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    (69.78 KB) More Documents & Publications Before the Senate Agriculture, Nutrition, and Forestry Hearing Before the Senate Environment and Public Works Committee Before ...

  12. Agricultural Progress in Cameroon, Mali and Ghana: Why it Happened...

    OpenEI (Open Energy Information) [EERE & EIA]

    Development (IFAD). The purpose was to identify constraints to agricultural growth and poverty reduction that might be eased through better policy, both domestically and...

  13. Low Temperature Direct Use Agricultural Drying Geothermal Facilities...

    OpenEI (Open Energy Information) [EERE & EIA]

    ,"group":"","inlineLabel":"","visitedicon":"","text":"AgriculturalDryingLowTemperatureGeothermalFacility" title"Geothermal...

  14. Climate-Smart Agriculture: Policies, Practices and Financing...

    OpenEI (Open Energy Information) [EERE & EIA]

    paper outlines a range of practices, approaches and tools aimed at increasing the resilience and productivity of agricultural production systems, while also reducing and...

  15. ARM - Possible Benefits of Global Warming on Agriculture

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Possible Benefits of Global Warming on Agriculture Pros and ... increased expenditure of energy and possibly in the face ... the mean plane of the solar system, together with ...

  16. Abstract: Design and Demonstration of an Advanced Agricultural...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    President Project Title: Design and Demonstration of an Advanced Agricultural Feedstock ... Design, fabrication, and demonstration of three types of innovative new harvest and ...

  17. Klamath and Lake Counties Agricultural Industrial Park | Department...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Klamath and Lake Counties Agricultural Industrial Park; 2010 Geothermal Technology Program Peer Review Report Purchase and Installation of a Geothermal Power Plant to Generate ...

  18. Combustion Byproducts Recycling Consortium

    SciTech Connect

    Paul Ziemkiewicz; Tamara Vandivort; Debra Pflughoeft-Hassett; Y. Paul Chugh; James Hower

    2008-08-31

    The overall objective of this research effort was to provide a potentially commercial thermal treatment of fly ash to decrease the interaction between fly ash and the surfactants used to entrain air in concrete when fly ash replaces a portion of the Portland cement in oncrete. The thermal treatment resulting from this research effort, and described in this report, fulfill the above objective. This report describes the thermal treatment developed and applies the treatment to six different fly ashes subsequently used to prepare concrete test cylinders hat show little or no difference in compressibility when compared to concrete test cylinders prepared using untreated fly ash.

  19. Low-altitude remote sensing dataset of DEM and RGB mosaic for AB corridor on July 13 2013 and L2 corridor on July 21 2013

    DOE Data Explorer

    Baptiste Dafflon

    2015-04-07

    Low-altitude remote sensing dataset including DEM and RGB mosaic for AB (July 13 2013) and L2 corridor (July 21 2013)

  20. Imaging findings and pharmacokinetics of 111-indium ZME-018 monoclonal antibody (MoAb) in malignant melanoma

    SciTech Connect

    Murray, J.L.; Rosenblum, M.; Lamki, L.; Haynie, T.P.; Glenn, H.; Jahns, M.; Plager, C.; Hersh, E.M.; Unger, M.; Carlo, D.L.

    1985-05-01

    13 patients with metastatic melanoma were studied using 5 mCi of In-111 labeled MoAb ZME-018 which reacts with GP 240 melanoma-associated antigen. The MoAb was infused over 2 h at doses of 2.5 mg (5 pts), 5 mg (5 pts), and 10 mg (3 pts). Total body tomograms and planar spot views with region of interest analysis were performed at 4, 24 and 72 hours post infusion. No adverse side effects were noted. There was rapid distribution to spleen, bone, bone marrow, liver, and testes. Tumor sites could be visualized as early as 24 hours but were more easily seen at 72 hours when the background activity was less. 20 of 46 (43%) previously documented metastases were identified. More sites imaged with increasing concentrations of MoAB, I.E., 25% at 2.5 mg; 67% at 5 mg; 70% at 10 mg. Tumor localization occurred in a significant number of patients especially at MoAb doses above 2.5 mg. In two instances, uptake of 111-In occurred in previously undiagnosed sites. The pharmacokinetics of MoAb were analyzed at each dose level. At the 5 mg dose, the terminal phase half-life for 111-In in plasma was 24.5 +- 2.7 hours. The apparent volume of distribution (Vd) was 4.03 +- 5iota similar to the plasma value, and the calculated clearance rate for 111-In label was 0.0259 + 0.002 ml/kg/min. Mean urinary excretion of 111-In label was 8.7 +- 0.6% of the administered dose over 48 hours after administration. The calculated pharmacokinetic parameters were independent of antibody dose. ZME 018 was cleared more rapidly from plasma, compared to previous studies with P97 antimelanoma MoAb.

  1. Improved parametric fits for the HeH[sub 2] ab initio energy surface

    SciTech Connect

    Muchnick, P.

    1992-01-01

    A brief history of the development of ab initio calculations for the HeH[sub 2] quasi-molecule energy surface, and the parametric fits to these ab initio calculations, is presented. The concept of physical reasonableness' of the parametric fit is discussed. Several new improved parametric fits for the energy surface, meeting these requirements, are then proposed. One fit extends the Russek-Garcia parametric fit for the deep repulsion region to include r-dependent parameters, resulting in a more physically reasonable fit with smaller average error. This improved surface fit is applied to quasi-elastic collisions of He on H[sub 2] in the impulse approximation. Previous classical calculations of the scaled inelastic vibrorotational excitation energy distributions are improved with this more accurate parametric fit of the energy surface and with the incorporation of quantum effects in vibrational excitation. It is shown that Sigmund's approach in developing his scaling law is incomplete in the contribution of the three-body interactions to vibrational excitation of the H[sub 2] molecule is concerned. The Sigmund theory is extended to take into account for r-dependency of three-body interactions. A parametric fit for the entire energy surface from essentially 0 [le]R[le][infinity] and 1.2[le]r[le]1.6 a.u., where R is the intermolecular spacing and r is the hydrogen bonding length, is also presented. This fit is physically reasonable in all asymptotic limits. This first, full surface parametric fit is based primarily upon a composite of ab initio studies by Russek and Garcia and Meyer, Hariharan and Kutzelnigg. Parametric fits for the H[sub 2](1s[sigma][sub g])[sup 2], H[sub 2][sup +](1s[sigma][sub g]), H[sub 2][sup +](2p[sigma][sub u]) and (LiH[sub 2])[sup +] energy surfaces are also presented. The new parametric fits for H[sub 2], H[sub 2][sup +](1s[sigma][sub g]) are shown to be improvements over the well-known Morse potentials for these surfaces.

  2. Transport properties of AB stacked (Bernal) bilayer graphene on and without substrate within 2- and 4-band approximations

    SciTech Connect

    Gusynin, V. P. Sharapov, S. G.; Reshetnyak, A. A.

    2015-10-27

    We present the results of the calculations of longitudinal and Hall conductivities of AB-stacked bilayer graphene as a function of frequency, finite chemical potential, temperature both with and without magnetic fields on a base of 2- and 4-band effective models. The limited cases of the conductivities for direct current are derived. The relations being important for optoelectronic among Hall conductivities and Faraday, Kerr angles in the AB-bilayers samples in the electric and magnetic fields when the radiation passes across bilayer sheets on different kinds a substrate are obtained.

  3. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    SciTech Connect

    Klevets, Ivan; Bryk, Taras

    2014-12-07

    Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed.

  4. Fuel alcohol production from agricultural lignocellulosic feedstocks

    SciTech Connect

    Farina, G.E.; Barrier, J.W.; Forsythe, M.L. )

    1988-01-01

    A two-stage, low-temperature, ambient pressure, acid hydrolysis process that utilizes separate unit operations to convert hemicellulose and cellulose in agricultural residues and crops to fermentable sugars is being developed and tested. Based on the results of the bench-scale tests, an acid hydrolysis experimental plant to demonstrate the concepts of low-temperature acid hydrolysis on a much larger scale was built. Plant tests using corn stover have been conducted for more that a year and conversion efficiences have equaled those achieved in the laboratory. Laboratory tests to determine the potential for low-temperature acid hydrolysis of other feedstocks - including red clover, alfalfa, kobe lespedeza, winter rape, and rye grass - are being conducted. Where applicable, process modifications to include extraction before or after hydrolysis also are being studied. This paper describes the experimental plant and process, results obtained in the plant, results of alternative feedstocks testing in the laboratory, and a plan for an integrated system that will produce other fuels, feed, and food from crops grown on marginal land.

  5. Agriculture-related radiation dose calculations

    SciTech Connect

    Furr, J.M.; Mayberry, J.J.; Waite, D.A.

    1987-10-01

    Estimates of radiation dose to the public must be made at each stage in the identification and qualification process leading to siting a high-level nuclear waste repository. Specifically considering the ingestion pathway, this paper examines questions of reliability and adequacy of dose calculations in relation to five stages of data availability (geologic province, region, area, location, and mass balance) and three methods of calculation (population, population/food production, and food production driven). Calculations were done using the model PABLM with data for the Permian and Palo Duro Basins and the Deaf Smith County area. Extra effort expended in gathering agricultural data at succeeding environmental characterization levels does not appear justified, since dose estimates do not differ greatly; that effort would be better spent determining usage of food types that contribute most to the total dose; and that consumption rate and the air dispersion factor are critical to assessment of radiation dose via the ingestion pathway. 17 refs., 9 figs., 32 tabs.

  6. Ab initio study of pressure induced structural and electronic properties in TmPo

    SciTech Connect

    Makode, Chandrabhan Pataiya, Jagdish; Sanyal, Sankar P.; Panwar, Y. S.; Aynyas, Mahendra

    2015-06-24

    We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo).The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmPo is stable in NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.

  7. Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

    DOE PAGES [OSTI]

    Makhov, Dmitry V.; Saita, Kenichiro; Martinez, Todd J.; Shalashilin, Dmitrii V.

    2014-12-11

    In this study, we report a detailed computational simulation of the photodissociation of pyrrole using the ab initio Multiple Cloning (AIMC) method implemented within MOLPRO. The efficiency of the AIMC implementation, employing train basis sets, linear approximation for matrix elements, and Ehrenfest configuration cloning, allows us to accumulate significant statistics. We calculate and analyze the total kinetic energy release (TKER) spectrum and Velocity Map Imaging (VMI) of pyrrole and compare the results directly with experimental measurements. Both the TKER spectrum and the structure of the velocity map image (VMI) are well reproduced. Previously, it has been assumed that the isotropicmore » component of the VMI arises from long time statistical dissociation. Instead, our simulations suggest that ultrafast dynamics contributes significantly to both low and high energy portions of the TKER spectrum.« less

  8. Quantum fluctuations and isotope effects in ab initio descriptions of water

    SciTech Connect

    Wang, Lu; Markland, Thomas E.; Ceriotti, Michele

    2014-09-14

    Isotope substitution is extensively used to investigate the microscopic behavior of hydrogen bonded systems such as liquid water. The changes in structure and stability of these systems upon isotope substitution arise entirely from the quantum mechanical nature of the nuclei. Here, we provide a fully ab initio determination of the isotope exchange free energy and fractionation ratio of hydrogen and deuterium in water treating exactly nuclear quantum effects and explicitly modeling the quantum nature of the electrons. This allows us to assess how quantum effects in water manifest as isotope effects, and unravel how the interplay between electronic exchange and correlation and nuclear quantum fluctuations determine the structure of the hydrogen bond in water.

  9. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    DOE PAGES [OSTI]

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-03

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-samplemore » classification accuracy achieved by our feature pair with those reported previously.« less

  10. Communication: GAIMS—generalized ab initio multiple spawning for both internal conversion and intersystem crossing processes

    DOE PAGES [OSTI]

    Curchod, Basile F. E.; Rauer, Clemens; Marquetand, Philipp; Gonzalez, Leticia; Martinez, Todd J.

    2016-03-11

    Full Multiple Spawning is a formally exact method to describe the excited-state dynamics of molecular systems beyond the Born-Oppenheimer approximation. However, it has been limited until now to the description of radiationless transitions taking place between electronic states with the same spin multiplicity. This Communication presents a generalization of the full and ab initio Multiple Spawning methods to both internal conversion (mediated by nonadiabatic coupling terms) and intersystem crossing events (triggered by spin-orbit coupling matrix elements) based on a spin-diabatic representation. Lastly, the results of two numerical applications, a model system and the deactivation of thioformaldehyde, validate the presented formalismmore » and its implementation.« less

  11. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    SciTech Connect

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-03

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously.

  12. Ab initio determination of the instability growth rate of warm dense beryllium-deuterium interface

    SciTech Connect

    Wang, Cong; Zhang, Ping; Li, Zi; Li, DaFang

    2015-10-15

    Accurate knowledge about the interfacial unstable growth is of great importance in inertial confinement fusion. During implosions, the deuterium-tritium capsule is driven by laser beams or X-rays to access the strongly coupled and partially degenerated warm dense matter regime. At this stage, the effects of dissipative processes, such as diffusion and viscosity, have significant impact on the instability growth rates. Here, we present ab initio molecular dynamics simulations to determine the equations of state and the transport coefficients. Several models are used to estimate the reduction in the growth rate dispersion curves of Rayleigh-Taylor and Richtmyer-Meshkov instabilities with considering the presence of these dissipative effects. We show that these instability growth rates are effectively reduced when considering diffusion. The findings provide significant insights into the microscopic mechanism of the instability growth at the ablator-fuel interface and will refine the models used in the laser-driven hydrodynamic instability experiments.

  13. Ab initio study of formation, migration and binding properties of helium-vacancy clusters in aluminum

    SciTech Connect

    Yang, Li; Zu, Xiaotao T.; Gao, Fei

    2008-08-01

    Ab initio calculations based on density functional theory have been performed to study the dissolution and migration of helium, and the stability of small helium-vacancy clusters HenVm (n, m=0 to 4) in aluminum. The results indicate that the octahedral configuration is more stable than the tetrahedral. Interstitial helium atoms are predicted to have attractive interactions and jump between two octahedral sites via an intermediate tetrahedral site with low migration energy of 0.10 eV. The binding energies of an interstitial He atom and an isolated vacancy to a HenVm cluster are also obtained from the calculated formation energies of the clusters. We find that the divacancy and tri--vacancy clusters are not stable, but He atoms can increase the stability of vacancy clusters. The interactions of He atoms with a vacancy are found to be in good agreement with the experimental results.

  14. Results and code predictions for ABCOVE aerosol code validation - Test AB5

    SciTech Connect

    Hilliard, R K; McCormack, J D; Postma, A K

    1983-11-01

    A program for aerosol behavior code validation and evaluation (ABCOVE) has been developed in accordance with the LMFBR Safety Program Plan. The ABCOVE program is a cooperative effort between the USDOE, the USNRC, and their contractor organizations currently involved in aerosol code development, testing or application. The first large-scale test in the ABCOVE program, AB5, was performed in the 850-m{sup 3} CSTF vessel using a sodium spray as the aerosol source. Seven organizations made pretest predictions of aerosol behavior using seven different computer codes (HAA-3, HAA-4, HAARM-3, QUICK, MSPEC, MAEROS and CONTAIN). Three of the codes were used by more than one user so that the effect of user input could be assessed, as well as the codes themselves. Detailed test results are presented and compared with the code predictions for eight key parameters.

  15. Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets

    SciTech Connect

    Mahmoud, A.; Erba, A. Dovesi, R.; Doll, K.

    2014-06-21

    A general methodology has been devised and implemented into the solid-state ab initio quantum-mechanical CRYSTAL program for studying the evolution under geophysical pressure of the elastic anisotropy of crystalline materials. This scheme, which fully exploits both translational and point symmetry of the crystal, is developed within the formal frame of one-electron Hamiltonians and atom-centered basis functions. Six silicate garnet end-members, among the most important rock-forming minerals of the Earth's mantle, are considered, whose elastic anisotropy is fully characterized under high hydrostatic compressions, up to 60 GPa. The pressure dependence of azimuthal anisotropy and shear-wave birefringence of seismic wave velocities for these minerals are accurately simulated and compared with available single-crystal measurements.

  16. Experimental and ab initio study of the photofragmentation of DNA and RNA sugars

    SciTech Connect

    Ha, D. T.; Huels, M. A.; Huttula, M.; Urpelainen, S.; Kukk, E.

    2011-09-15

    The photoelectron-photoion-photoion coincidence method is used to measure the photodissociation of doubly charged D-ribose (C{sub 5}H{sub 10}O{sub 5}), the RNA sugar molecules, and 2-deoxy-D-ribose (C{sub 5}H{sub 10}O{sub 4}), the DNA sugar molecules, following normal Auger decay after initial C 1s and O 1s core ionizations. The fragment identification is facilitated by measuring isotopically labeled D-ribose, such as D-ribose deuterated at C(1), and with {sup 13}C at the C(5) position. Ab initio quantum chemistry calculations are used to gain further insight into the abundant appearance of the CHO{sup +} fragment.

  17. An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics

    SciTech Connect

    Nakamura, Makoto Obata, Masao; Morishita, Tetsuya; Oda, Tatsuki; Institute of Science and Engineering, Kanazawa University, Kanazawa 920-1192

    2014-05-14

    We present an ab initio approach for evaluating a free energy profile along a reaction coordinate by combining logarithmic mean force dynamics (LogMFD) and first-principles molecular dynamics. The mean force, which is the derivative of the free energy with respect to the reaction coordinate, is estimated using density functional theory (DFT) in the present approach, which is expected to provide an accurate free energy profile along the reaction coordinate. We apply this new method, first-principles LogMFD (FP-LogMFD), to a glycine dipeptide molecule and reconstruct one- and two-dimensional free energy profiles in the framework of DFT. The resultant free energy profile is compared with that obtained by the thermodynamic integration method and by the previous LogMFD calculation using an empirical force-field, showing that FP-LogMFD is a promising method to calculate free energy without empirical force-fields.

  18. AB INITIO STUDIES OF COKE FORMATION ON NI CATALYSTS DURING METHANE REFORMING

    SciTech Connect

    David S. Sholl

    2004-09-25

    The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts. The adsorption and diffusion of atomic H on several flat and stepped Ni surfaces has also been characterized experimentally.

  19. Ab Initio Studies of Coke Formation on Ni Catalysts During Methane Reforming

    SciTech Connect

    David S. Sholl

    2006-03-05

    The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts. The adsorption and diffusion of atomic H on several flat and stepped Ni surfaces has also been characterized experimentally.

  20. Ab initio calculations of singlet and triplet excited states of chlorine nitrate and nitric acid

    SciTech Connect

    Grana, A.M.; Head-Gordon, M. |; Lee, T.J.

    1995-03-16

    Ab initio calculations of vertical excitations to single and triplet excited states of chlorine nitrate and nitric acid are reported, using the CIS, CIS(D), and CCSD methods. The effects of basis set composition and calculational methods are investigated. The nature of the electronic transitions are examined by decomposing the difference density into the sum of detachment and attachment densities. Counterparts for the three lowest singlet excited states of nitric acid survive relatively unperturbed in chlorine nitrate, while other low lying singlet states of chlorine nitrate appear to be directly dissociative in the CIO chromophore. These results suggest an assignment of the two main peaks in the experimental chlorine nitrate absorption spectrum. In addition, triplet vertical excitations and the lowest optimized triplet geometries of both molecules are studied. 70 refs., 2 figs., 6 tabs.

  1. GPFA-AB_Phase1GeologicReservoirsContentModel10_26_2015.xls

    SciTech Connect

    Teresa E. Jordan

    2015-09-30

    This dataset conforms to the Tier 3 Content Model for Geologic Reservoirs Version 1.0. It contains the known hydrocarbon reservoirs within the study area of the GPFA-AB Phase 1 Task 2, Natural Reservoirs Quality Analysis (Project DE-EE0006726). The final values for Reservoir Productivity Index (RPI) and uncertainty (in terms of coefficient of variation, CV) are included. RPI is in units of liters per MegaPascal-second (L/MPa-s), quantified using permeability, thickness of formation, and depth. A higher RPI is more optimal. Coefficient of Variation (CV) is the ratio of the standard deviation to the mean RPI for each reservoir. A lower CV is more optimal. Details on these metrics can be found in the Reservoirs_Methodology_Memo.pdf uploaded to the Geothermal Data Repository Node of the NGDS in October of 2015.

  2. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    DOE PAGES [OSTI]

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser,more » electron and ion irradiations.« less

  3. Ab initio calculations on magnetism induced by composite defects in magnesium oxide

    SciTech Connect

    Zhang, Yao-Fang; Feng, Min; Shao, Bin; Lu, Yuan; Zuo, Xu; Liu, Hong

    2014-05-07

    The local magnetic state induced by the composite defects, composed of an oxygen vacancy and a nitrogen substituting oxygen, in magnesium oxide has been studied by using ab initio calculation based on density functional theory. The calculated results show that local magnetic moment can be induced by the composite defects around the oxygen vacancy, when the exchange split of the oxygen vacancy is enhanced either by the hybridization between the N-p and nearest neighbor O-p orbitals or by applying on-site Coulomb repulsion (U) and exchange interaction (J). We show that the magnetic state induced by the composite defect is energetically more stable than the non-magnetic state. In addition, we show that the U and J applied on the p-orbitals of N and O atoms may significantly impact the calculated magnetic state of the composite defect, resulting in magnetic state for a configuration that is non-magnetic by generalized gradient approximation.

  4. AB INITIO Modeling of Thermomechanical Properties of Mo-Based Alloys for Fossil Energy Conversion

    SciTech Connect

    Ching, Wai-Yim

    2013-12-31

    In this final scientific/technical report covering the period of 3.5 years started on July 1, 2011, we report the accomplishments on the study of thermo-mechanical properties of Mo-based intermetallic compounds under NETL support. These include computational method development, physical properties investigation of Mo-based compounds and alloys. The main focus is on the mechanical and thermo mechanical properties at high temperature since these are the most crucial properties for their potential applications. In particular, recent development of applying ab initio molecular dynamic (AIMD) simulations to the T1 (Mo{sub 5}Si{sub 3}) and T2 (Mo{sub 5}SiB{sub 2}) phases are highlighted for alloy design in further improving their properties.

  5. Electronic states of lithium passivated germanium nanowires: An ab-initio study

    SciTech Connect

    Trejo, A.; Carvajal, E.; Vzquez-Medina, R.; Cruz-Irisson, M.

    2014-05-15

    A study of the electronic and structural properties of germanium nanowires (GeNWs) was performed using the ab-initio Density Functional Theory within the generalized gradient approximation where electron-ion interactions are described by ultrasoft pseudopotentials. To study the effects of the lithium in the surface of the GeNWs we compare the electronic band structures of Hydrogen passivated GeNWs with those of partial and totally Li passivated GeNWs. The nanowires were constructed in the [001], [111] and [110] directions, using the supercell model to create different wire diameters. The results show that in the case of partial Li passivation there are localized orbitals near the valence band maximum, which would create a p-doped-kind of state. The total Li passivation created metallic states for all the wires.

  6. Groundwater and Wastewater Remediation Using Agricultural Oils - Energy

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Innovation Portal Groundwater and Wastewater Remediation Using Agricultural Oils Savannah River National Laboratory Contact SRNL About This Technology Soybean oil used for groundwater and wastewater remediation Soybean oil used for groundwater and wastewater remediation Technology Marketing Summary Scientists have developed a groundwater treatment technique that employs agricultural oils to stimulate endogenous microbes which accelerates the cleanup. The oils tested include canola oil,

  7. Abstract: Design and Demonstration of an Advanced Agricultural Feedstock

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Supply System for Lignocellulosic Bioenergy Production | Department of Energy Design and Demonstration of an Advanced Agricultural Feedstock Supply System for Lignocellulosic Bioenergy Production Abstract: Design and Demonstration of an Advanced Agricultural Feedstock Supply System for Lignocellulosic Bioenergy Production This abstract from FDC Enterprises discusses the impact and objectives for project that designs equipment improvements to streamline the harvest, staging, and hauling costs

  8. Abstract: Design and Demonstration of an Advanced Agricultural Feedstock

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Supply System for Lignocellulosic Bioenergy Production | Department of Energy Abstract: Design and Demonstration of an Advanced Agricultural Feedstock Supply System for Lignocellulosic Bioenergy Production Abstract: Design and Demonstration of an Advanced Agricultural Feedstock Supply System for Lignocellulosic Bioenergy Production This abstract from FDC Enterprises discusses the impact and objectives for project that designs equipment improvements to streamline the harvest, staging, and

  9. USDA Agricultural Conservation Easement Program Webinar for Tribes

    Energy.gov [DOE]

    Hosted by the American Indian Higher Education Consortium, this webinar will cover details on the U.S. Department of Agriculture's (USDA's) new Agricultural Conservation Easement Program (ACEP) established in the 2014 Farm Bill. It will specifically discuss the implications of ACEP for Tribes and tribal owners.

  10. Self-oscillating AB diblock copolymer developed by post modification strategy

    SciTech Connect

    Ueki, Takeshi E-mail: ryo@cross.t.u-tokyo.ac.jp; Onoda, Michika; Tamate, Ryota; Yoshida, Ryo E-mail: ryo@cross.t.u-tokyo.ac.jp; Shibayama, Mitsuhiro

    2015-06-15

    We prepared AB diblock copolymer composed of hydrophilic poly(ethylene oxide) segment and self-oscillating polymer segment. In the latter segment, ruthenium tris(2,2′-bipyridine) (Ru(bpy){sub 3}), a catalyst of the Belousov-Zhabotinsky reaction, is introduced into the polymer architecture based on N-isopropylacrylamide (NIPAAm). The Ru(bpy){sub 3} was introduced into the polymer segment by two methods; (i) direct random copolymerization (DP) of NIPAAm and Ru(bpy){sub 3} vinyl monomer and (ii) post modification (PM) of Ru(bpy){sub 3} with random copolymer of NIPAAm and N-3-aminopropylmethacrylamide. For both the diblock copolymers, a bistable temperature region (the temperature range; ΔT{sub m}), where the block copolymer self-assembles into micelle at reduced Ru(bpy){sub 3}{sup 2+} state whereas it breaks-up into individual polymer chain at oxidized Ru(bpy){sub 3}{sup 3+} state, monotonically extends as the composition of the Ru(bpy){sub 3} increases. The ΔT{sub m} of the block copolymer prepared by PM is larger than that by DP. The difference in ΔT{sub m} is rationalized from the statistical analysis of the arrangement of the Ru(bpy){sub 3} moiety along the self-oscillating segments. By using the PM method, the well-defined AB diblock copolymer having ΔT{sub m} (ca. 25 °C) large enough to cause stable self-oscillation can be prepared. The periodic structural transition of the diblock copolymer in a dilute solution ([Polymer] = 0.1 wt. %) is closely investigated in terms of the time-resolved dynamic light scattering technique at constant temperature in the bistable region. A macroscopic viscosity oscillation of a concentrated polymer solution (15 wt. %) coupled with the periodic microphase separation is also demonstrated.

  11. Emergent properties of nuclei from ab initio coupled-cluster calculations

    DOE PAGES [OSTI]

    Hagen, G.; Hjorth-Jensen, M.; Jansen, G. R.; Papenbrock, T.

    2016-05-17

    Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab initio approaches to nuclei have taken the first steps towards tackling the computational challenge of describing these phenomena from Hamiltonians with microscopic degrees of freedom. Our endeavor is now possible due to ideas from effective field theories, novel optimization strategies for nuclear interactions, ab initio methods exhibiting a soft scaling with mass number, and ever-increasing computational power. We review some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLOmore » $${}_{{\\rm{sat}}}$$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. Finally, the coupling to the continuum impacts the energies of the $${J}^{\\pi }=1/{2}^{-},3/{2}^{-},7/{2}^{-},3/{2}^{+}$$ states in $${}^{\\mathrm{17,23,25}}$$O, and—contrary to naive shell-model expectations—the level ordering of the $${J}^{\\pi }=3/{2}^{+},5/{2}^{+},9/{2}^{+}$$ states in $${}^{\\mathrm{53,55,61}}$$Ca.« less

  12. A Landscape Perspective on Sustainability of Agricultural Systems

    SciTech Connect

    Dale, Virginia H; Kline, Keith L; Kaffka, Stephen R; Langeveld, J.W.A.

    2013-01-01

    Landscape sustainability of agricultural systems considers effects of farm activities on social, economic, and ecosystem services at local and regional scales. Sustainable agriculture entails: defining sustainability, developing easily measured indicators of sustainability, moving toward integrated agricultural systems, and offering incentives or imposing regulations to affect farmer behavior. A landscape perspective is useful because landscape ecology provides theory and methods for dealing with spatial heterogeneity, scaling, integration, and complexity. To implement agricultural sustainability, we propose adopting a systems perspective, recognizing spatial heterogeneity, addressing the influences of context, and integrating landscape-design principles. Topics that need further attention at local and regional scales include (1) protocols for quantifying material and energy flows; (2) effects of management practices; (3) incentives for enhancing social, economic, and ecosystem services; (4) integrated landscape planning and management; (5) monitoring and assessment; (6) effects of societal demand; and (7) consistent and holistic policies for promoting agricultural sustainability.

  13. SUSTAINABLE DEVELOPMENT IN KAZAKHASTAN: USING OIL AND GAS PRODUCTION BY-PRODUCT SULFUR FOR COST-EFFECTIVE SECONDARY END-USE PRODUCTS.

    SciTech Connect

    KALB, P.D.; VAGIN, S.; BEALL, P.W.; LEVINTOV, B.L.

    2004-09-25

    The Republic of Kazakhstan is continuing to develop its extensive petroleum reserves in the Tengiz region of the northeastern part of the Caspian Sea. Large quantities of by-product sulfur are being produced as a result of the removal of hydrogen sulfide from the oil and gas produced in the region. Lack of local markets and economic considerations limit the traditional outlets for by-product sulfur and the buildup of excess sulfur is a becoming a potential economic and environmental liability. Thus, new applications for re-use of by-product sulfur that will benefit regional economies including construction, paving and waste treatment are being developed. One promising application involves the cleanup and treatment of mercury at a Kazakhstan chemical plant. During 19 years of operation at the Pavlodar Khimprom chlor-alkali production facility, over 900 tons of mercury was lost to the soil surrounding and beneath the buildings. The Institute of Metallurgy and Ore Benefication (Almaty) is leading a team to develop and demonstrate a vacuum-assisted thermal process to extract the mercury from the soil and concentrate it as pure, elemental mercury, which will then be treated using the Sulfur Polymer Stabilization/Solidification (SPSS) process. The use of locally produced sulfur will recycle a low-value industrial by-product to treat hazardous waste and render it safe for return to the environment, thereby helping to solve two problems at once. SPSS chemically stabilizes mercury to mercuric sulfide, which has a low vapor pressure and low solubility, and then physically encapsulates the material in a durable, monolithic solid sulfur polymer matrix. Thus, mercury is placed in a solid form very much like stable cinnabar, the form in which it is found in nature. Previous research and development has shown that the process can successfully encapsulate up to 33 wt% mercury in the solid form, while still meeting very strict regulatory standards for leachable mercury (0.025 mg

  14. Crystallization and preliminary X-ray analysis of AbsC, a novel regulator of antibiotic production in Streptomyces coelicolor

    SciTech Connect

    Stevenson, Clare E. M.; Kock, Holger; Mootien, Saraspadee; Davies, San C.; Bibb, Mervyn J.; Lawson, David M.

    2007-03-01

    A novel regulator of antibiotic production in S. coelicolor, AbsC, has been crystallized in space group P2{sub 1}2{sub 1}2{sub 1}. X-ray data to 2.25 resolution were collected on station PX 14.1 at Daresbury. Crystals of recombinant AbsC (subunit MW = 18 313 Da; 158 amino acids), a novel regulator of antibiotic production from Streptomyces coelicolor, were grown by vapour diffusion. The protein crystallizes in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 43.53, b = 121.30, c = 143.75 . Native data to a resolution of 2.25 were recorded at station PX 14.1 (Daresbury) from a single crystal. Preliminary analysis of these data suggests that the asymmetric unit contains four copies of the AbsC monomer, giving an estimated solvent content of 47.0%. AbsC belongs to the MarR family of proteins that mediate ligand-responsive transcriptional control.

  15. Industrial and agricultural process heat information user study

    SciTech Connect

    Belew, W.W.; Wood, B.L.; Marle, T.L.; Reinhardt, C.L.

    1981-03-01

    The results of a series of telephone interviews with groups of users of information on solar industrial and agricultural process heat (IAPH) are described. These results, part of a larger study on many different solar technologies, identify types of information each group needed and the best ways to get information to each group. In the current study only high-priority groups were examined. Results from 10 IAPH groups of respondents are analyzed in this report: IPH Researchers; APH Researchers; Representatives of Manufacturers of Concentrating and Nonconcentrating Collectors; Plant, Industrial, and Agricultural Engineers; Educators; Representatives of State Agricultural Offices; and County Extension Agents.

  16. Energy Department Joins Navy and Agriculture Departments to Invest in

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Drop-In Biofuel for Military | Department of Energy Energy Department Joins Navy and Agriculture Departments to Invest in Drop-In Biofuel for Military Energy Department Joins Navy and Agriculture Departments to Invest in Drop-In Biofuel for Military September 25, 2014 - 12:35pm Addthis Photo courtesy of U.S. Navy Photo courtesy of U.S. Navy Deputy Secretary Daniel Poneman joined Tom Vilsack, Secretary of the U.S. Department of Agriculture, and Secretary Ray Mabus of the U.S. Department of

  17. A monitoring campaign for Luhman 16AB. I. Detection of resolved near-infrared spectroscopic variability

    SciTech Connect

    Burgasser, Adam J.; Gillon, Michal; Jehin, E.; Delrez, L.; Opitom, C.; Faherty, Jacqueline K.; Radigan, Jacqueline; Triaud, Amaury H. M. J.; Plavchan, Peter

    2014-04-10

    We report resolved near-infrared spectroscopic monitoring of the nearby L dwarf/T dwarf binary WISE J104915.57531906.1AB (Luhman 16AB), as part of a broader campaign to characterize the spectral energy distribution and temporal variability of this system. A continuous 45 minute sequence of low-resolution IRTF/SpeX data spanning 0.8-2.4 ?m were obtained, concurrent with combined-light optical photometry with ESO/TRAPPIST. Our spectral observations confirm the flux reversal of this binary, and we detect a wavelength-dependent decline in the relative spectral fluxes of the two components coincident with a decline in the combined-light optical brightness of the system over the course of the observation. These data are successfully modeled as a combination of achromatic (brightness) and chromatic (color) variability in the T0.5 Luhman 16B, consistent with variations in overall cloud opacity; and no significant variability was found in L7.5 Luhman 16A, consistent with recent resolved photometric monitoring. We estimate a peak-to-peak amplitude of 13.5% at 1.25 ?m over the full light curve. Using a simple two-spot brightness temperature model for Luhman 16B, we infer an average cold covering fraction of ?30%-55%, varying by 15%-30% over a rotation period assuming a ?200-400 K difference between hot and cold regions. We interpret these variations as changes in the covering fraction of a high cloud deck and corresponding 'holes' which expose deeper, hotter cloud layers, although other physical interpretations are possible. A Rhines scale interpretation for the size of the variable features explains an apparent correlation between period and amplitude for Luhman 16B and the variable T dwarfs SIMP 0136+0933 and 2MASS J2139+0220, and predicts relatively fast winds (1-3 km s{sup 1}) for Luhman 16B consistent with light curve evolution on an advective time scale (1-3 rotation periods). The strong variability observed in this flux reversal brown dwarf pair supports the model of

  18. Microstructure and hydriding studies of AB/sub 5/ hydrogen storage compounds. Final report

    SciTech Connect

    Goodell, P.D.; Sandrock, G.D.; Huston, E.L.

    1980-01-01

    New data on the microstructure, pressure-composition-temperature, and absorption/desorption kinetics of AB/sub 5/ metal hydrides are presented. The most significant result to emerge from the investigation is that many of the AB/sub 5/ metal hydrides, especially the LaNi/sub 5/ related materials, show instantaneous absorption and desorption response in proportion to the amount of cooling or heating which is provided. Eight categories of materials were studied: reference alloys (LaNi/sub 5/, LaNi/sub 4/ /sub 9/Al/sub 0/ /sub 1/, LaNi/sub 3/Co/sub 2/); Ni second phase particles (LaNi/sub 5/ /sub 67/, LaNi/sub 7/, LaNi/sub 11/ /sub 3/); eutectoid microstructure (SmCo/sub 5/); other second phases (LaNi/sub 3/ /sub 8/Fe/sub 1/ /sub 2/, LaNi/sub 3/ /sub 5/Cr/sub 1/ /sub 5/, LaNi/sub 4/Cr, LaNi/sub 4/Si; LaNi/sub 4/Sn, MNi/sub 4/Sn, MNi/sub 4/ /sub 3/Al/sub 0/ /sub 7/); substitutional elements (LaNi/sub 4/Cu, LaNi/sub 4/ /sub 5/Pd/sub 0/ /sub 5/, LaNi/sub 4/ /sub 7/Sn/sub 0/ /sub 3/, LaNi/sub 4/ /sub 8/C/sub 0/ /sub 2/, MNi/sub 4/ /sub 3/Mn/sub 0/ /sub 7/); surface active elements (LaNi/sub 4/ /sub 8/B/sub 0/ /sub 2/, LaNi/sub 4/ /sub 9/S/sub 0/ /sub 1/, LaNi/sub 4/ /sub 9/Se/sub 0/ /sub 1/); large diameter atom substitutions (Mg/sub 0/ /sub 1/La/sub 0/ /sub 9/Ni/sub 5/, Ca/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/, Sr/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/, Ba/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/); other compositions (LaNi/sub 3/); and Pd plating (electroless plated samples and mechanically alloyed specimens).

  19. National Mitigation Planning in Agriculture: Review and Guidelines...

    OpenEI (Open Energy Information) [EERE & EIA]

    Simple Website: www.fao.orgdocrep017i3237ei3237e.pdf Language: English This review of national greenhouse gas (GHG) mitigation planning in the agriculture sector provides...

  20. Missouri Agricultural and Energy Saving Team- A Revolutionary Opportunity (MAESTRO)

    Energy.gov [DOE]

    Note: Rates listed below are for farmers who signed up for the program by January 1, 2011; however, the Missouri Agricultural and Small Business Development Authority still has some funding...

  1. Agriculture and Food Processes Branch program summary document

    SciTech Connect

    1980-06-01

    The work of the Agriculture and Food Processes Branch within the US DOE's Office of Industrial Programs is discussed and reviewed. The Branch is responsible for assisting the food and agricultural sectors of the economy in increasing their energy efficiency by cost sharing with industry the development and demonstration of technologies industry by itself would not develop because of a greater than normal risk factor, but have significant energy conservation benefits. This task is made more difficult by the diversity of agriculture and the food industry. The focus of the program is now on the development and demonstration of energy conservation technology in high energy use industry sectors and agricultural functions (e.g., sugar processing, meat processing, irrigation, and crop drying, high energy use functions common to many sectors of the food industry (e.g., refrigeration, drying, and evaporation), and innovative concepts (e.g., energy integrated farm systems. Specific projects within the program are summarized. (LCL)

  2. Agricultural and Industrial Process-Heat-Market Sector workbook

    SciTech Connect

    Shulman, M. J.; Kannan, N. P.; deJong, D. L.

    1980-01-01

    This workbook summarizes the preliminary data and assumptions of the Agricultural and Industrial Process Heat Market Sector prepared in conjunction with the development of inputs for a National Plan for the Accelerated Commercialization of Solar Energy.

  3. Departments of Energy, Navy, and Agriculture Invest $210 million...

    Energy.gov [DOE] (indexed site)

    Departments to Invest in Drop-In Biofuel for Military Departments of the Navy, Energy and Agriculture Invest in Construction of Three Biorefineries to Produce Drop-In Biofuel for ...

  4. Mexico-EC-LEDS in the Agriculture Sector | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    EC-LEDS in the Agriculture Sector Jump to: navigation, search Name Mexico-EC-LEDS in the Agriculture Sector AgencyCompany Organization United States Department of Agriculture,...

  5. Memorandum of Understanding Between the Department of Agriculture and the

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Department of Energy and the National Development and Reform Commission of the People's Republic of China on Cooperation in the Development of Biofuels | Department of Energy Between the Department of Agriculture and the Department of Energy and the National Development and Reform Commission of the People's Republic of China on Cooperation in the Development of Biofuels Memorandum of Understanding Between the Department of Agriculture and the Department of Energy and the National Development

  6. Ab initio carbon capture in open-site metal-organic frameworks

    SciTech Connect

    Dzubak, AL; Lin, LC; Kim, J; Swisher, JA; Poloni, R; Maximoff, SN; Smit, B; Gagliardi, L

    2012-08-19

    During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites known to have a strong affinity for CO2 molecules, but their interactions are still poorly understood. Common force fields typically underestimate by as much as two orders of magnitude the adsorption of CO2 in open-site Mg-MOF-74, which has emerged as a promising MOF for CO2 capture. Here we present a systematic procedure to generate force fields using high-level quantum chemical calculations. Monte Carlo simulations based on an ab initio force field generated for CO2 in Mg-MOF-74 shed some light on the interpretation of thermodynamic data from flue gas in this material. The force field describes accurately the chemistry of the open metal sites, and is transferable to other structures. This approach may serve in molecular simulations in general and in the study of fluid-solid interactions.

  7. Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide

    SciTech Connect

    Karch, K.; Bechstedt, F.; Pavone, P.; Windl, W.; Strauch, D.

    1995-12-15

    The authors present first-principles calculations of the structural, lattice dynamical, and thermal properties as well as Raman results for cubic silicon carbide (3C SiC). The plane-wave pseudopotential approach to density functional theory (DFT) in the local density approximation has been used to calculate the equilibrium properties of 3C SiC, i.e., the ground-state energy, the band structure, the valence electron density, the lattice constant, the bulk modulus, its pressure derivative, and the ionicity factor of the chemical bonds. The linear-response theory within DFT has been used to obtain the phonon frequencies, the eigenvectors, and the mean-square atomic displacements. Furthermore, the authors calculated the mode Grueneisen parameters, the internal-strain parameter, the elastic constants, the Born effective charge, and the high-frequency dielectric constant. The specific heat at constant volume and at constant pressure, the thermal expansion coefficient, the temperature dependence of the lattice constant, and that of the isothermal and adiabatic bulk modulus have been derived within the quasi-harmonic approximation. Finally, the second-order Raman spectrum of 3C SiC has been calculated using phenomenological polarizability coefficients and ab initio frequencies and eigenvectors. 66 refs., 17 figs., 5 tabs.

  8. Ab initio calculation of the electronic absorption spectrum of liquid water

    SciTech Connect

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

    2014-04-28

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  9. Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

    SciTech Connect

    Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A.

    2015-12-28

    The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.

  10. A misaligned prograde orbit for Kepler-13 Ab via doppler tomography

    SciTech Connect

    Johnson, Marshall C.; Cochran, William D.; Gullikson, Kevin; Albrecht, Simon; Winn, Joshua N.; Dodson-Robinson, Sarah E.

    2014-07-20

    Transiting planets around rapidly rotating stars are not amenable to precise radial velocity observations, such as are used for planet candidate validation, as they have wide, rotationally broadened stellar lines. Such planets can, however, be observed using Doppler tomography, wherein stellar absorption line profile distortions during transit are spectroscopically resolved. This allows the validation of transiting planet candidates and the measurement of the stellar spin-planetary orbit (mis)alignment, which is an important statistical probe of planetary migration processes. We present Doppler tomographic observations that provide direct confirmation of the hot Jupiter Kepler-13 Ab and also show that the planet has a prograde, misaligned orbit with λ = 58.°6 ± 2.°0. Our measured value of the spin-orbit misalignment is in significant disagreement with the value of λ = 23° ± 4° previously measured by Barnes et al. (2011) from the gravity-darkened Kepler light curve. We also place an upper limit of 0.75 M{sub ☉} (95% confidence) on the mass of Kepler-13 C, the spectroscopic companion to Kepler-13 B, which is the proper-motion companion of the planet host star Kepler-13 A.

  11. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

    DOE PAGES [OSTI]

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin•(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm–1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm–1) and the C-O-P vibrational modes (~995 to 1004 cm–1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were notmore » extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2O•H2O vibrational modes (~3450 to 3660 cm–1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.« less

  12. Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

    DOE PAGES [OSTI]

    Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J.; Schmidt, Jordan R.

    2016-06-23

    Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones or Born-Mayer forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, andmore » robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Lastly, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.« less

  13. Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface

    SciTech Connect

    Valentini, Paolo Schwartzentruber, Thomas E. Bender, Jason D. Nompelis, Ioannis Candler, Graham V.

    2015-08-15

    The direct molecular simulation (DMS) approach is used to predict the internal energy relaxation and dissociation dynamics of high-temperature nitrogen. An ab initio potential energy surface (PES) is used to calculate the dynamics of two interacting nitrogen molecules by providing forces between the four atoms. In the near-equilibrium limit, it is shown that DMS reproduces the results obtained from well-established quasiclassical trajectory (QCT) analysis, verifying the validity of the approach. DMS is used to predict the vibrational relaxation time constant for N{sub 2}–N{sub 2} collisions and its temperature dependence, which are in close agreement with existing experiments and theory. Using both QCT and DMS with the same PES, we find that dissociation significantly depletes the upper vibrational energy levels. As a result, across a wide temperature range, the dissociation rate is found to be approximately 4–5 times lower compared to the rates computed using QCT with Boltzmann energy distributions. DMS calculations predict a quasi-steady-state distribution of rotational and vibrational energies in which the rate of depletion of high-energy states due to dissociation is balanced by their rate of repopulation due to collisional processes. The DMS approach simulates the evolution of internal energy distributions and their coupling to dissociation without the need to precompute rates or cross sections for all possible energy transitions. These benchmark results could be used to develop new computational fluid dynamics models for high-enthalpy flow applications.

  14. Ferromagnetic ordering of Cr and Fe doped p-type diamond: An ab initio study

    SciTech Connect

    Benecha, E. M.; Lombardi, E. B.

    2014-02-21

    Ferromagnetic ordering of transition metal dopants in semiconductors holds the prospect of combining the capabilities of semiconductors and magnetic systems in single hybrid devices for spintronic applications. Various semiconductors have so far been considered for spintronic applications, but low Curie temperatures have hindered room temperature applications. We report ab initio DFT calculations on the stability and magnetic properties of Fe and Cr impurities in diamond, and show that their ground state magnetic ordering and stabilization energies depend strongly on the charge state and type of co-doping. We predict that divacancy Cr{sup +2} and substitutional Fe{sup +1} order ferromagnetically in p-type diamond, with magnetic stabilization energies (and magnetic moment per impurity ion) of 16.9 meV (2.5 μ{sub B}) and 33.3 meV (1.0 μ{sub B}), respectively. These magnetic stabilization energies are much larger than what has been achieved in other semiconductors at comparable impurity concentrations, including the archetypal dilute magnetic semiconductor GaAs:Mn. In addition, substitutional Fe{sup +1} exhibits a strong half-metallic character, with the Fermi level crossing bands in only the spin down channel. These results, combined with diamond’s extreme properties, demonstrate that Cr or Fe dopedp-type diamond may successfully be considered in the search for room temperature spintronic materials.

  15. Ab initio many-body calculations of nucleon-4He scattering with three-nucleon forces

    DOE PAGES [OSTI]

    Hupin, Guillaume; Langhammer, Joachim; Navratil, Petr; Quaglioni, Sofia; Calci, Angelo; Roth, Robert

    2013-11-27

    We extend the ab initio no-core shell model/resonating-group method to include three-nucleon (3N) interactions for the description of nucleon-nucleus collisions. We outline the formalism, give algebraic expressions for the 3N-force integration kernels, and discuss computational aspects of two alternative implementations. The extended theoretical framework is then applied to nucleon-4He elastic scattering using similarity-renormalization-group (SRG)-evolved nucleon-nucleon plus 3N potentials derived from chiral effective field theory. We analyze the convergence properties of the calculated phase shifts and explore their dependence upon the SRG evolution parameter. We include up to six excited states of the 4He target and find significant effects from themore » inclusion of the chiral 3N force, e.g., it enhances the spin-orbit splitting between the 3/2– and 1/2– resonances and leads to an improved agreement with the phase shifts obtained from an accurate R-matrix analysis of the five-nucleon experimental data. As a result, we find remarkably good agreement with measured differential cross sections at various energies below the d+3H threshold, while analyzing powers manifest larger deviations from experiment for certain energies and angles.« less

  16. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect

    Matthew Neurock

    2002-09-11

    As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in research and development of the Fischer Tropsch synthesis of converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Co and Ru metal surfaces by using ab initio density functional theoretical calculations. This includes activation of CO of CO, the hydrogenation of CH{sub x} intermediates, and the adsorption and dissociation of water. The activation of CO is studied in detail showing a strong dependence on the surface coverage, defect sites and Co-Ru alloy formation. The barriers for CO activation over the ideal (0001) surfaces are quite high making CO activation at the terrace sites unlikely under operating conditions. The calculations for the overall reaction energies at the step edges indicate that these sites are much more reactive. The hydrogenation of the CHx intermediates occurs in a sequential fashion. CH1 was found to be the most stable intermediate over various surfaces. The barriers to form both CH* as well as CH{sub 4} are both found to be highly activated and potentially difficult steps. Water which is a reaction product was found to be weakly adsorbed on Co. Analysis of the microscopic reverse reaction of water activation indicates that this process has a very low activation barrier. Consequently, any water which forms desorbs or is activated to form surface hydroxyl intermediates.

  17. Ab initio ro-vibronic spectroscopy of SiCCl (X{sup ~2}Π)

    SciTech Connect

    Brites, Vincent; Mitrushchenkov, Alexander O.; Léonard, Céline; Peterson, Kirk A.

    2014-07-21

    The full dimensional potential energy surfaces of the {sup 2}A{sup ′} and {sup 2}A{sup ′′} electronic components of X{sup ~2}Π SiCCl have been computed using the explicitly correlated coupled cluster method, UCCSD(T)-F12b, combined with a composite approach taking into account basis set incompleteness, core-valence correlation, scalar relativity, and higher order excitations. The spin-orbit and dipole moment surfaces have also been computed ab initio. The ro-vibronic energy levels and absorption spectrum at 5 K have been determined from variational calculations. The influence of each correction on the fundamental frequencies is discussed. An assignment is proposed for bands observed in the LIF experiment of Smith et al. [J. Chem. Phys. 117, 6446 (2002)]. The overall agreement between the experimental and calculated ro-vibronic levels is better than 7 cm{sup −1} which is comparable with the 10–20 cm{sup −1} resolution of the emission spectrum.

  18. Classification of AB O 3 perovskite solids: a machine learning study

    SciTech Connect

    Pilania, G.; Balachandran, P. V.; Gubernatis, J. E.; Lookman, T.

    2015-07-23

    Here we explored the use of machine learning methods for classifying whether a particularABO3chemistry forms a perovskite or non-perovskite structured solid. Starting with three sets of feature pairs (the tolerance and octahedral factors, theAandBionic radii relative to the radius of O, and the bond valence distances between theAandBions from the O atoms), we used machine learning to create a hyper-dimensional partial dependency structure plot using all three feature pairs or any two of them. Doing so increased the accuracy of our predictions by 2–3 percentage points over using any one pair. We also included the Mendeleev numbers of theAandBatoms to this set of feature pairs. Moreover, doing this and using the capabilities of our machine learning algorithm, the gradient tree boosting classifier, enabled us to generate a new type of structure plot that has the simplicity of one based on using just the Mendeleev numbers, but with the added advantages of having a higher accuracy and providing a measure of likelihood of the predicted structure.

  19. Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations

    SciTech Connect

    Chen Shilu; Fang Weihai

    2009-08-07

    In the present paper we report a theoretical study on mechanistic photodissociation of acetaldehyde (CH{sub 3}CHO). Stationary structures for H{sub 2} and CO eliminations in the ground state (S{sub 0}) have been optimized with density functional theory method, which is followed by the intrinsic reaction coordinate and ab initio molecular dynamics calculations to confirm the elimination mechanism. Equilibrium geometries, transition states, and intersection structures for the C-C and C-H dissociations in excited states were determined by the complete-active-space self-consistent field (CASSCF) method. Based on the CASSCF optimized structures, the potential energy profiles for the dissociations were refined by performing the single-point calculations using the multireference configuration interaction method. Upon the low-energy irradiation of CH{sub 3}CHO (265 nm<{lambda}<318 nm), the T{sub 1} C-C bond fission following intersystem crossing from the S{sub 1} state is the predominant channel and the minor channel, the ground-state elimination to CH{sub 4}+CO after internal conversion (IC) from S{sub 1} to S{sub 0}, could not be excluded. With the photon energy increasing, another pathway of IC, achieved via an S{sub 1}/S{sub 0} intersection point resulting from the S{sub 1} C-C bond fission, becomes accessible and increases the yield of CH{sub 4}+CO.

  20. Ab initio study of point defects near stacking faults in 3C-SiC

    DOE PAGES [OSTI]

    Xi, Jianqi; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2016-07-02

    Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stablemore » configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.« less

  1. Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces

    SciTech Connect

    Liu, Shi-Yu; Liu, Shiyang; Li, De-Jun; Wang, Sanwu; Guo, Jing; Shen, Yaogen

    2015-02-14

    Utilizing a combination of ab initio density-functional theory and thermodynamics formalism, we have established the microscopic mechanisms for oxidation of the binary and ternary alloy surfaces and provided a clear explanation for the experimental results of the oxidation. We construct three-dimensional surface phase diagrams (SPDs) for oxygen adsorption on three different Nb-X(110) (X = Ti, Al or Si) binary alloy surfaces. On the basis of the obtained SPDs, we conclude a general microscopic mechanism for the thermodynamic oxidation, that is, under O-rich conditions, a uniform single-phase SPD (type I) and a nonuniform double-phase SPD (type II) correspond to the sustained complete selective oxidation and the non-sustained partial selective oxidation by adding the X element, respectively. Furthermore, by revealing the framework of thermodynamics for the oxidation mechanism of ternary alloys through the comparison of the surface energies of two separated binary alloys, we provide an understanding for the selective oxidation behavior of the Nb ternary alloy surfaces. Using these general microscopic mechanisms, one could predict the oxidation behavior of any binary and multi-component alloy surfaces based on thermodynamics considerations.

  2. Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se

    SciTech Connect

    Rameshkumar, S.; Jayalakshmi, V.; Jaiganesh, G.; Palanivel, B.

    2015-06-24

    The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.

  3. Ab-initio study of donor-acceptor codoping for n-type CuO

    SciTech Connect

    Peng, Yuan; Wang, Junling, E-mail: jlwang@ntu.edu.sg [School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Zheng, Jianwei [Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632 (Singapore); Wu, Ping [Engineering Product Development, Singapore University of Technology and Design, 20 Dover Drive, Singapore 138682 (Singapore)

    2014-10-28

    Single n-type dopant in CuO has either a deep donor level or limited solubility, inefficient in generating free electrons. We have performed ab-initio study of the donor-acceptor codoping to obtain n-type CuO. Our results show that N codoping can slightly improve the donor level of Zr and In by forming shallower n-type complexes (Zr{sub Cu}-N{sub O} and 2In{sub Cu}-N{sub O}), but their formation energies are too high to be realized in experiments. However, Li codoping with Al and Ga is found to be relatively easy to achieve. 2Al{sub Cu}-Li{sub Cu} and 2Ga{sub Cu}-Li{sub Cu} have shallower donor levels than single Al and Ga by 0.14?eV and 0.08?eV, respectively, and their formation energies are reasonably low to act as efficient codopants. Moreover, Li codoping with both Al and Ga produce an empty impurity band just below the host conduction band minimum, which may reduce the donor ionization energy at high codoping concentrations.

  4. Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels

    SciTech Connect

    Morgan, Dane; Yang, Yong Austin

    2013-10-28

    The process of fuel recycling is central to the Advanced Fuel Cycle Initiative (AFCI), where plutonium and the minor actinides (MA) Am, Np, and Cm are extracted from spent fuel and fabricated into new fuel for a fast reactor. Metallic alloys of U-Pu-Zr-MA are leading candidates for fast reactor fuels and are the current basis for fast spectrum metal fuels in a fully recycled closed fuel cycle. Safe and optimal use of these fuels will require knowledge of their multicomponent phase stability and thermodynamics (Gibbs free energies). In additional to their use as nuclear fuels, U-Pu-Zr-MA contain elements and alloy phases that pose fundamental questions about electronic structure and energetics at the forefront of modern many-body electron theory. This project will validate state-of-the-art electronic structure approaches for these alloys and use the resulting energetics to model U-Pu-Zr-MA phase stability. In order to keep the work scope practical, researchers will focus on only U-Pu-Zr-{Np,Am}, leaving Cm for later study. The overall objectives of this project are to: Provide a thermodynamic model for U-Pu-Zr-MA for improving and controlling reactor fuels; and, Develop and validate an ab initio approach for predicting actinide alloy energetics for thermodynamic modeling.

  5. Microstructure from joint analysis of experimental data and ab initio interactions: Hydrogenated amorphous silicon

    SciTech Connect

    Biswas, Parthapratim; Drabold, D. A.; Atta-Fynn, Raymond

    2014-12-28

    A study of the formation of voids and molecular hydrogen in hydrogenated amorphous silicon is presented based upon a hybrid approach that involves inversion of experimental nuclear magnetic resonance data in conjunction with ab initio total-energy relaxations in an augmented solution space. The novelty of this approach is that the voids and molecular hydrogen appear naturally in the model networks unlike conventional approaches, where voids are created artificially by removing silicon atoms from the networks. Two representative models with 16 and 18 at.?% of hydrogen are studied in this work. The result shows that the microstructure of the a-Si:H network consists of several microvoids and few molecular hydrogen for concentration above 15 at.?% H. The microvoids are highly irregular in shape and size, and have a linear dimension of 57?. The internal surface of a microvoid is found to be decorated with 49 hydrogen atoms in the form of monohydride SiH configurations as observed in nuclear magnetic resonance experiments. The microstructure consists of (0.91.4)% hydrogen molecules of total hydrogen in the networks. These observations are consistent with the outcome of infrared spectroscopy, nuclear magnetic resonance, and calorimetry experiments.

  6. Characterizing the AB Doradus moving group via high-resolution spectroscopy and kinematic traceback

    SciTech Connect

    McCarthy, Kyle; Wilhelm, Ronald J.

    2014-10-01

    We present a detailed analysis of 10 proposed F and G members of the nearby, young moving group AB Doradus (ABD). Our sample was obtained using the 2.7 m telescope at the McDonald Observatory with the coude echelle spectrograph, achieving R ? 60,000 and signal-to-noise ratio ?200. We derive spectroscopic T {sub eff}, log(g), [Fe/H], and microturbulance (v{sub t} ) using a bootstrap method of the TGVIT software resulting in typical errors of 33K in T {sub eff}, 0.08 dex in log(g), 0.03 dex in [Fe/H], and 0.13 km s{sup 1} in v{sub t} . Characterization of the ABD sample is performed in three ways: (1) chemical homogeneity, (2) kinematic traceback, and (3) isochrone fitting. We find the average metal abundance is [M/H] = 0.03 0.06 with a traceback age of 125 Myr. Our stars were fit to three different evolutionary models and we found that the best match to our ABD sample is the YREC [M/H] = 0.1 model. In our sample of 10 stars, we identify 1 star that is a probable non-member, 3 enigmatic stars, and 6 stars with confirmed membership. We also present a list of chemically coherent stars from this study and the Barenfeld et al. study.

  7. Administered activity and metastatic cure probability during radioimmunotherapy of ovarian cancer in nude mice with {sup 211}At-MX35 F(ab'){sub 2}

    SciTech Connect

    Elgqvist, Joergen . E-mail: jorgen.elgqvist@radfys.gu.se; Andersson, Hakan; Bernhardt, Peter; Baeck, Tom; Claesson, Ingela; Hultborn, Ragnar; Jensen, Holger; Johansson, Bengt R.; Lindegren, Sture; Olsson, Marita; Palm, Stig; Warnhammar, Elisabet; Jacobsson, Lars

    2006-11-15

    Purpose: To elucidate the therapeutic efficacy of {alpha}-radioimmunotherapy of ovarian cancer in mice. This study: (i) estimated the minimum required activity (MRA), giving a reasonable high therapeutic efficacy; and (ii) calculated the specific energy to tumor cell nuclei and the metastatic cure probability (MCP) using various assumptions regarding monoclonal-antibody (mAb) distribution in measured tumors. The study was performed using the {alpha}-particle emitter Astatine-211 ({sup 211}At) labeled to the mAb MX35 F(ab'){sub 2}. Methods and Materials: Animals were inoculated intraperitoneally with {approx}1 x 10{sup 7} cells of the cell line NIH:OVCAR-3. Four weeks later animals were treated with 25, 50, 100, or 200 kBq {sup 211}At-MX35 F(ab'){sub 2} (n = 74). Another group of animals was treated with a nonspecific mAb: 100 kBq {sup 211}At-Rituximab F(ab'){sub 2} (n = 18). Eight weeks after treatment the animals were sacrificed and presence of macro- and microscopic tumors and ascites was determined. An MCP model was developed and compared with the experimentally determined tumor-free fraction (TFF). Results: When treatment was given 4 weeks after cell inoculation, the TFFs were 25%, 22%, 50%, and 61% after treatment with 25, 50, 100, or 200 kBq {sup 211}At-MX35 F(ab'){sub 2}, respectively, the specific energy to irradiated cell nuclei varying between {approx}2 and {approx}400 Gy. Conclusion: As a significant increase in the therapeutic efficacy was observed between the activity levels of 50 and 100 kBq (TFF increase from 22% to 50%), the conclusion was that the MRA is {approx}100 kBq {sup 211}At-MX35 F(ab'){sub 2}. MCP was most consistent with the TFF when assuming a diffusion depth of 30 {mu}m of the mAbs in the tumors.

  8. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    SciTech Connect

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

  9. Spectroscopic signatures of AA' and AB stacking of chemical vapor deposited bilayer MoS2

    SciTech Connect

    Xia, Ming; Li, Bo; Yin, Kuibo; Capellini, Giovanni; Niu, Gang; Gong, Yongji; Zhou, Wu; Ajayan, Pulickel M.; Xie, Ya -Hong

    2015-11-04

    We discuss prominent resonance Raman and photoluminescence spectroscopic differences between AA'and AB stacked bilayer molybdenum disulfide (MoS2) grown by chemical vapor deposition are reported. Bilayer MoS2 islands consisting of the two stacking orders were obtained under identical growth conditions. Also, resonance Raman and photoluminescence spectra of AA' and AB stacked bilayer MoS2 were obtained on Au nanopyramid surfaces under strong plasmon resonance. Both resonance Raman and photoluminescence spectra show distinct features indicating clear differences in interlayer interaction between these two phases. The implication of these findings on device applications based on spin and valley degrees of freedom.

  10. Ab initio energies and tunneling lifetimes of the doubly charged AH{sup 2+} (A = Mg-Ar) diatomics

    SciTech Connect

    Nefedova, V.V.; Boldyrev, A.I.; Simons, J.

    1995-09-15

    Potential energy curves for the ground and low-lying excited states of the AH{sup 2+} (A = Mg-Ar) dications have been calculated using high-level ab initio methods with large atomic orbital basis sets. Quasi-bound potential energy curves with local minima and deprotonation barriers have been found for most of the dications studied. The energies, tunneling lifetimes, and widths of the quasi-bound states have been calculated by numerical solution of the radial Schroedinger equation using the Numeov method. All these dications except ArH{sup 2+} have low-lying states which support quasi-bound vibrational states. The ArH{sup 2+} dication has a {sup 2}{Pi}{sub i} potential energy curve with a minimum so shallow that it does not support any quasi-bound vibrational states. Results of our calculations are compared with previous ab initio calculations and available experimental data. 24 refs., 8 figs., 12 tabs.

  11. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    SciTech Connect

    Borges, P. D. E-mail: lscolfaro@txstate.edu; Scolfaro, L. E-mail: lscolfaro@txstate.edu

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  12. Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study

    SciTech Connect

    Steinkasserer, Lukas Eugen Marsoner; Gaston, Nicola; Paulus, Beate

    2015-04-21

    Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.

  13. Proceedings of Office of Surface Mining Coal Combustion By-product Government/Regulatory Panel: University of Kentucky international ash utilization symposium

    SciTech Connect

    Vories, K.C.

    2003-07-01

    Short papers are given on: the Coal Combustion Program (C2P2) (J. Glenn); regional environmental concerns with disposal of coal combustion wastes at mines (T. FitzGerald); power plant waste mine filling - an environmental perspective (L.G. Evans); utility industry perspective regarding coal combustion product management and regulation (J. Roewer); coal combustion products opportunities for beneficial use (D.C. Goss); state perspective on mine placement of coal combustion by-products (G.E. Conrad); Texas regulations provide for beneficial use of coal combustion ash (S.S. Ferguson); and the Surface Mining Control and Reclamation Act - a response to concerns about placement of CCBs at coal mine sites (K.C. Vories). The questions and answers are also included.

  14. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

    SciTech Connect

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin•(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm–1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm–1) and the C-O-P vibrational modes (~995 to 1004 cm–1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2O•H2O vibrational modes (~3450 to 3660 cm–1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.

  15. Comparison of AB2588 multipathway risk factors for California fossil-fuel power stations

    SciTech Connect

    Gratt, L.B.; Levin, L.

    1997-12-31

    Substances released from power plants may travel through various exposure pathways resulting in human health and environmental risks. The stack air emission`s primary pathway is inhalation from the ambient air. Multipathway factors (adjustment factors to the inhalation risk) are used to evaluate the importance of non-inhalation pathways (such as ingestion and dermal contact). The multipathway factor for a specific substance is the health risk by all pathways divided by the inhalation health risk for that substance. These factors are compared for fossil fuel power stations that submitted regulatory risk assessments in compliance with California Toxic Hot Spots Act (AB2588). Substances representing the largest contributions to the cancer risk are of primary concern: arsenic, beryllium, cadmium, chromium (+6), formaldehyde, nickel, lead, selenium, and PAHs. Comparisons of the chemical-specific multipathway factors show the impacts of regulatory policy decisions on the estimated health risk for trace substances. As an example, point estimates of the soil mixing depth, varying from 1 cm to 15 cm, relate to the relative importance of the pathway. For the deeper mixing depths, the root-zone uptake by homegrown tomato plants (for assumed consumption rate of 15% for San Diego) may result in high multipathway factors for several trace metals. For shallower mixing depths, soil ingestion may become the dominant non-inhalation pathway. These differences may lead to significantly different risk estimates for similar facilities located at different California locations such as to be under local regulatory authorities. The overall multipathway factor for the total cancer risk is about 2, much smaller than some of the chemical-specific factors. Science-based multipathway analysis should reduce much of the concern that may be due to policy-based decisions on pathway selection and high-value point-estimates of the parameters.

  16. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

    SciTech Connect

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm1) and the C-O-P vibrational modes (~995 to 1004 cm1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2OH2O vibrational modes (~3450 to 3660 cm1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.

  17. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect

    Matthew Neurock; Siddharth Chopra

    2003-09-11

    As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in the research and development of the Fischer Tropsch synthesis for converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Pt, Ru and carbon-covered Pt and Ru metal surfaces by using ab initio density functional theoretical calculations. We examine in detail the adsorption sites as well as the binding energies for C, CH, CH{sub 2}, CH3 and CH4 on Pt(111), Ru(0001), 2x2-C-Pt(111) and 2x2-C-Ru(0001). The results indicate that the binding energies increase with decreasing the hydrogen in the fragment molecule, i.e. CH{sub 4} < CH{sub 3} < CH{sub 2} < CH < C. More specifically the work analyzes the elementary steps involved in the activation of methane. This is simply the reverse set of steps necessary for the hydrogenation of C to CH{sub 4}. The results indicate that these hydrocarbon intermediates bind more strongly to Ru than Pt. The introduction of co-adsorbed carbon atoms onto both Ru(0001) as well as Pt(111) significantly increased the overall energies as well as the activation barriers for C-H bond activation. The results suggest that Ru may be so active that it initially can initially activate CH4 into CH or C but ultimately it dies because the CH and C intermediates poison the surface and thus kill its activity. Methane can dissociate on Pt but subsequent hydrocarbon coupling reactions act to remove the surface carbon.

  18. Input/Output of ab-initio nuclear structure calculations for improved performance and portability

    SciTech Connect

    Laghave, Nikhil

    2010-01-01

    Many modern scientific applications rely on highly computation intensive calculations. However, most applications do not concentrate as much on the role that input/output operations can play for improved performance and portability. Parallelizing input/output operations of large files can significantly improve the performance of parallel applications where sequential I/O is a bottleneck. A proper choice of I/O library also offers a scope for making input/output operations portable across different architectures. Thus, use of parallel I/O libraries for organizing I/O of large data files offers great scope in improving performance and portability of applications. In particular, sequential I/O has been identified as a bottleneck for the highly scalable MFDn (Many Fermion Dynamics for nuclear structure) code performing ab-initio nuclear structure calculations. We develop interfaces and parallel I/O procedures to use a well-known parallel I/O library in MFDn. As a result, we gain efficient I/O of large datasets along with their portability and ease of use in the down-stream processing. Even situations where the amount of data to be written is not huge, proper use of input/output operations can boost the performance of scientific applications. Application checkpointing offers enormous performance improvement and flexibility by doing a negligible amount of I/O to disk. Checkpointing saves and resumes application state in such a manner that in most cases the application is unaware that there has been an interruption to its execution. This helps in saving large amount of work that has been previously done and continue application execution. This small amount of I/O provides substantial time saving by offering restart/resume capability to applications. The need for checkpointing in optimization code NEWUOA has been identified and checkpoint/restart capability has been implemented in NEWUOA by using simple file I/O.

  19. Potential GHG mitigation options for agriculture in China

    SciTech Connect

    Erda, Lin; Yue, Li; Hongmin, Dong

    1996-12-31

    Agriculture contributes more or less to anthropogenic emissions of carbon dioxide (CO{sub 2}), methane (CH{sub 4}), and nitrous oxide (N{sub 2}O). China`s agriculture accounts for about 5-15% of total emissions for these gases. Land-use changes related to agriculture are not major contributors in China. Mitigation options are available that could result in significant decrease in CH{sub 4} and N{sub 2}O emissions from agricultural systems. If implemented, they are likely to increase crop and animal productivity. Implementation has the potential to decrease CH{sub 4} emissions from rice, ruminants, and animal waste by 4-40%. The key to decreasing N{sub 2}O emissions is improving the efficiency of plant utilization of fertilizer N. This could decrease N{sub 2}O emissions from agriculture by almost 20%. Using animal waste to produce CH{sub 4} for energy and digested manure for fertilizer may at some time be cost effective. Economic analyses of options proposed should show positive economic as well as environmental benefits.

  20. Data:6f7cda2e-3572-486a-b3aa-4129977e9ead | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    cda2e-3572-486a-b3aa-4129977e9ead No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1....

  1. Data:32b0abb8-a929-4537-b5ed-ab1155e4aa0b | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    -b5ed-ab1155e4aa0b No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic...

  2. Barriers to the increased utilization of coal combustion/desulfurization by-products by government and commercial sectors - Update 1998

    SciTech Connect

    Pflughoeft-Hassett, D.F.; Sondreal, E.A.; Steadman, E.N.; Eylands, K.E.; Dockter, B.A.

    1999-07-01

    The following conclusions are drawn from the information presented in this report: (1) Joint efforts by industry and government focused on meeting RTC recommendations for reduction/removal of barriers have met with some success. The most notable of these are the changes in regulations related to CCB utilization by individual states. Regionally or nationally consistent state regulation of CCB utilization would further reduce regulatory barriers. (2) Technology changes will continue to be driven by the CAAA, and emission control technologies are expected to continue to impact the type and properties of CCBs generated. As a result, continued RD and D will be needed to learn how to utilize new and changing CCBs in environmentally safe, technically sound, and economically advantageous ways. Clean coal technology CCBs offer a new challenge because of the high volumes expected to be generated and the different characteristics of these CCBs compared to those of conventional CCBs. (3) Industry and government have developed the RD and D infrastructure to address the technical aspects of developing and testing new CCB utilization applications, but this work as well as constant quality control/quality assurance testing needs to be continued to address both industry wide issues and issues related to specific materials, regions, or users. (4) Concerns raised by environmental groups and the public will continue to provide environmental and technical challenges to the CCB industry. It is anticipated that the use of CCBs in mining applications, agriculture, structural fills, and other land applications will continue to be controversial and will require case-by-case technical and environmental information to be developed. The best use of this information will be in the development of generic regulations specifically addressing the use of CCBs in these different types of CCB applications. (5) The development of federal procurement guidelines under Executive Order 12873 titled

  3. Cost Methodology for Biomass Feedstocks: Herbaceous Crops and Agricultural Residues

    SciTech Connect

    Turhollow Jr, Anthony F; Webb, Erin; Sokhansanj, Shahabaddine

    2009-12-01

    This report describes a set of procedures and assumptions used to estimate production and logistics costs of bioenergy feedstocks from herbaceous crops and agricultural residues. The engineering-economic analysis discussed here is based on methodologies developed by the American Society of Agricultural and Biological Engineers (ASABE) and the American Agricultural Economics Association (AAEA). An engineering-economic analysis approach was chosen due to lack of historical cost data for bioenergy feedstocks. Instead, costs are calculated using assumptions for equipment performance, input prices, and yield data derived from equipment manufacturers, research literature, and/or standards. Cost estimates account for fixed and variable costs. Several examples of this costing methodology used to estimate feedstock logistics costs are included at the end of this report.

  4. Global analysis of energy prices and agriculture. Staff report

    SciTech Connect

    McDonald, B.J.; Martinez, S.W.; Otradovsky, M.; Stout, J.V.

    1991-09-01

    A multiregion computable general equilibrium (CGE) model was used to assess the longrun effects of higher energy prices on agricultural production, prices, and trade. An increase in the price of energy enters farmers' cost functions through direct energy use and through the indirect influence of energy prices on intermediate inputs, especially fertilizers. The multiregion feature of the model allows us to include the effects of energy price shocks on economies of other regions and to assess price changes in a global context. Because farming is highly energy-intensive, agricultural output falls more than output in the manufacturing and services sectors of each region of the model. Real returns to farmland, a good indicator of farm welfare, falls in each of the four regions. The U.S. land price declines by 3.5 percent, a drop comparable to that resulting from a 20-percent multilateral agricultural policy liberalization in a similar model.

  5. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect

    Matthew Neurock

    2006-09-11

    One of the greatest societal challenges over the next decade is the production of cheap, renewable energy for the 10 billion people that inhabit the earth. This will require the development of various energy sources which will likely include fuels derived from methane, coal, and biomass and alternatives sources such as solar, wind and nuclear energy. One approach will be to synthesize gasoline and other fuels from simpler hydrocarbons such as CO derived from methane or other U.S. based sources such as coal. Syngas (CO and H{sub 2}) can be readily converted into higher molecular weight hydrocarbons through Fischer-Tropsch synthesis. Fischer-Tropsch (FT) synthesis involves the adsorption and the activation of CO and H{sub 2}, the subsequent propagation steps including hydrogenation and carbon-carbon coupling, followed by chain termination reactions. The current commercial catalysts are supported Co and Co-alloys particles. This project set out with the following objectives in mind: (1) understand the reaction mechanisms that control FT kinetics, (2) predict how the intrinsic metal-adsorbate bond affects the sequence of elementary steps in FT, (3) establish the effects of the reaction environment on catalytic activity and selectivity, (4) construct a first-principles based algorithm that can incorporate the detailed atomic surface structure and simulate the kinetics for the myriad of elementary pathways that make up FT chemistry, and (5) suggest a set of optimal features such as alloy composition and spatial configuration, oxide support, distribution of defect sites. As part of this effort we devoted a significant portion of time to develop an ab initio based kinetic Monte Carlo simulation which can be used to follow FT surface chemistry over different transition metal and alloy surfaces defined by the user. Over the life of this program, we have used theory and have developed and applied stochastic Monte Carlo simulations in order to establish the fundamental

  6. Ab Initio Kinetics and Thermal Decomposition Mechanism of Mononitrobiuret and 1,5- Dinitrobiuret

    SciTech Connect

    Sun, Hongyan; Vaghjiani, Ghanshyam G.

    2015-05-26

    Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 Å, due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV∞ Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH2 group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C2v symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via Rice–Ramsperger–Kassel–Marcus/multi-well master equation simulations, the results of which reveal the

  7. Origin of the Hadži ABC structure: An ab initio study

    SciTech Connect

    Van Hoozen, Brian L.; Petersen, Poul B.

    2015-11-14

    Medium and strong hydrogen bonds are well known to give rise to broad features in the vibrational spectrum often spanning several hundred wavenumbers. In some cases, these features can span over 1000 cm{sup −1} and even contain multiple broad peaks. One class of strongly hydrogen-bonded dimers that includes many different phosphinic, phosphoric, sulfinic, and selenic acid homodimers exhibits a three-peaked structure over 1500 cm{sup −1} broad. This unusual feature is often referred to as the Hadži ABC structure. The origin of this feature has been debated since its discovery in the 1950s. Only a couple of theoretical studies have attempted to interpret the origin of this feature; however, no previous study has been able to reproduce this feature from first principles. Here, we present the first ab initio calculation of the Hadži ABC structure. Using a reduced dimensionality calculation that includes four vibrational modes, we are able to reproduce the three-peak structure and much of the broadness of the feature. Our results indicate that Fermi resonances of the in-plane bend, out-of-plane bend, and combination of these bends play significant roles in explaining this feature. Much of the broadness of the feature and the ability of the OH stretch mode to couple with many overtone bending modes are captured by including an adiabatically separated dimer stretch mode in the model. This mode modulates the distance between the monomer units and accordingly the strength of the hydrogen-bonds causing the OH stretch frequency to shift from 2000 to 3000 cm{sup −1}. Using this model, we were also able to reproduce the vibrational spectrum of the deuterated isotopologue which consists of a single 500 cm{sup −1} broad feature. Whereas previous empirical studies have asserted that Fermi resonances contribute very little to this feature, our study indicates that while not appearing as a separate peak, a Fermi resonance of the in-plane bend contributes substantially to

  8. Handbook of energy utilization in agriculture. [Collection of available data

    SciTech Connect

    Pimentel, D.

    1980-01-01

    Available data, published and unpublished, on energy use in agriculture and forestry production are presented. The data specifically focus on the energy-input aspects of crop, livestock, and forest production. Energy values for various agricultural inputs are discussed in the following: Energy Inputs for Nitrogen, Phosphorus, and Potash Fertilizers; Energy Used in the US for Agricultural Liming Materials; Assessing the Fossil Energy Costs of Propagating Agricultural Crops; Energy Requirements for Irrigation; Energy Inputs for the Production, Formulation, Packaging, and Transport of Various Pesticides; Energy Requirements for Various Methods of Crop Drying; Energy Used for Transporting Supplies to the Farm; and Unit Energy Cost of Farm Buildings. Energy inputs and outputs for field crop systems are discussed for barley, corn, oats, rice, rye, sorghum, wheat, soybeans, dry beans, snap beans, peas, safflower, sugarcane in Louisiana, sugar beet, alfalfa, hay, and corn silage. Energy inputs for vegetables are discussed for cabbage, Florida celery, lettuce, potato, pickling cucumbers, cantaloupes, watermelon, peppers, and spinach. Energy inputs and outputs for fruits and tree crops discussed are: Eastern US apples, apricots, cherries, peaches, pears, plums and prunes, grapes in the US, US citrus, banana in selected areas, strawberries in the US, red raspberries, blueberries, cranberries, pecans, walnuts, almonds, and maple production in Vermont. Energy inputs and outputs for livestock production are determined for dairy products, poultry, swine, beef, sheep, and aquaculture. Energy requirments for inshore and offshore fishing crafts (the case of the Northeast fishery) and energy production and consumption in wood harvest are presented.

  9. Agricultural Mixed Waster Biorefinery Using Thermal Conversion Process

    SciTech Connect

    2006-08-01

    This Congressionally-mandated project is supporting efforts to develop a demonstration facility that will use the patented Thermal Conversion Process (TCP) to produce fuel, power and chemicals from poultry waste and agricultural wastes such as animal and vegetable grease and wastewater sludge.

  10. Agriculture intensifies soil moisture decline in Northern China

    DOE PAGES [OSTI]

    Liu, Yaling; Pan, Zhihua; Zhuang, Qianlai; Miralles, Diego; Teuling, Adriann; Zhang, Tonglin; An, Pingli; Dong, Zhiqiang; Zhang, Jingting; He, Di; et al

    2015-07-09

    Northern China is one of the most densely populated regions in the world. Agricultural activities have intensified since the 1980s to provide food security to the country. However, this intensification has likely contributed to an increasing scarcity in water resources, which may in turn be endangering food security. Based on in-situ measurements of soil moisture collected in agricultural plots during 1983–2012, we find that topsoil (0–50 cm) volumetric water content during the growing season has declined significantly (p<0.01), with a trend of -0.011 to -0.015 m3 m-3 per decade. Observed discharge declines for the three large river basins are consistentmore » with the effects of agricultural intensification, although other factors (e.g. dam constructions) likely have contributed to these trends. Practices like fertilizer application have favoured biomass growth and increased transpiration rates, thus reducing available soil water. In addition, the rapid proliferation of water-expensive crops (e.g., maize) and the expansion of the area dedicated to food production have also contributed to soil drying. Adoption of alternative agricultural practices that can meet the immediate food demand without compromising future water resources seem critical for the sustainability of the food production system.« less

  11. Agriculture intensifies soil moisture decline in Northern China

    SciTech Connect

    Liu, Yaling; Pan, Zhihua; Zhuang, Qianlai; Miralles, Diego; Teuling, Adriann; Zhang, Tonglin; An, Pingli; Dong, Zhiqiang; Zhang, Jingting; He, Di; Wang, Liwei; Pan, Xuebiao; Bai, Wei; Niyogi, Dev

    2015-07-09

    Northern China is one of the most densely populated regions in the world. Agricultural activities have intensified since the 1980s to provide food security to the country. However, this intensification has likely contributed to an increasing scarcity in water resources, which may in turn be endangering food security. Based on in-situ measurements of soil moisture collected in agricultural plots during 1983–2012, we find that topsoil (0–50 cm) volumetric water content during the growing season has declined significantly (p<0.01), with a trend of -0.011 to -0.015 m3 m-3 per decade. Observed discharge declines for the three large river basins are consistent with the effects of agricultural intensification, although other factors (e.g. dam constructions) likely have contributed to these trends. Practices like fertilizer application have favoured biomass growth and increased transpiration rates, thus reducing available soil water. In addition, the rapid proliferation of water-expensive crops (e.g., maize) and the expansion of the area dedicated to food production have also contributed to soil drying. Adoption of alternative agricultural practices that can meet the immediate food demand without compromising future water resources seem critical for the sustainability of the food production system.

  12. Climate change and agriculture: Current methodologies and future directions

    SciTech Connect

    Rosenzweig, C.; Hillel, D.

    1996-12-31

    In the last fifteen years a major methodology has been developed for the assessment of the potential impacts of climate change on agricultural production around the world. This methodology consists of coupling dynamic crop growth models, designed to predict plant development and yield as a function of weather, soil, and management input variables, to predictors of climate change for sites within a given region. Such impact studies consist of (1) Definition of area of study and analysis of current climate and agricultural practices; (2) Crop model calibration and evaluation; (3) Development of climate change scenarios from GCMs or historical weather data; (4) Analyses of yield changes under changed climatic conditions; and (5) Development and analysis of adaptation strategies. Crop productivity results of such studies are often used in economic analyses. The Intergovernmental Panel on Climate Change and the US Country Studies Program endorse this modeling approach for the assessment of climate change effects on agriculture. It is useful for assessment studies to continue in the framework of the approved guidelines, in order to build a more complete understanding of likely effects on agricultural production throughout the world, and for more comprehensive results to be available for integrated assessment studies.

  13. Biogas from agricultural and other wastes: a subject bibliography

    SciTech Connect

    Shadduck, G.

    1981-01-01

    This bibliography covers the following areas: application of anaerobic digestion to agricultural wastes, biochemistry and microbiology, factors in digester design and performance, digester design and types, digestion of individual materials, biogas use, use of digester effluent, integrated recycling systems, and economics and policy. (MHR)

  14. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl

    SciTech Connect

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

    We present for the first time a coherent ab initio study of 39 states of valence, Rydberg, and ion-pair character of the diatomic interhalogen ICl species through large scale multireference variational methods including spin-orbit effects coupled with quantitative basis sets. Various avoided crossings are responsible for a non-adiabatic behaviour creating a wonderful vista for its theoretical description. Our molecular constants are compared with all available experimental data with the aim to assist experimentalists especially in the high energy regime of up to ?95?000 cm{sup ?1}.

  15. Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

    SciTech Connect

    Ghosh, Partha S. Arya, A. Dey, G. K.

    2014-04-24

    Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

  16. Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics

    SciTech Connect

    Lasoroski, Aurélie; Vuilleumier, Rodolphe; Pollet, Rodolphe

    2014-07-07

    The electronic relaxation of gadolinium complexes used as MRI contrast agents was studied theoretically by following the short time evolution of zero-field-splitting parameters. The statistical analysis of ab initio molecular dynamics trajectories provided a clear separation between static and transient contributions to the zero-field-splitting. For the latter, the correlation time was estimated at approximately 0.1 ps. The influence of the ligand was also probed by replacing one pendant arm of our reference macrocyclic complex by a bulkier phosphonate arm. In contrast to the transient contribution, the static zero-field-splitting was significantly influenced by this substitution.

  17. Use of Xenon Difluoride to Clean Hazardous By-Products in Ion Implanter Source Housings, Turbo Pumps, and Fore-Lines

    SciTech Connect

    Despres, J.; Chambers, B.; Bishop, S.; Kaim, R.; Letaj, S.; Sergi, S.; Sweeney, J.; Tang, Y.; Wilson, S.; Yedave, S.

    2011-01-07

    This paper describes the use of xenon difluoride to clean deposits in the source housing, source turbo pump, and source turbo pump fore-line of ion implanters. Xenon difluoride has previously been shown to be effective in increasing the lifetime of the ion source{sup 1,2} and this paper presents an extension of the technology to other areas within the tool. Process by-products that are deposited in the source housing, turbo pump, and turbo pump fore-line can not only pose productivity issues, in the case of coatings on insulators, but can also be flammable and toxic in the case of deposits formed within the turbo pump and fore-line. The results presented in this paper detail the initial successful examples of using xenon difluoride to clean these deposits.ATMI has shown that xenon difluoride is capable of cleaning an insulator in an ion implanter. Typically during use an insulator will become increasingly coated with deposits that could lead to productivity problems. By introducing xenon difluoride into the source housing the insulator residues were effectively cleaned in-situ, thereby extending the maintenance interval and resulting in significant consumable savings.Similar deposits that form in the turbo pump and fore-line could not only lead to production problems due to turbo pump failure or fore-line build-up, but pose significant health risks during the ex-situ cleaning process. Through internal testing ATMI has shown that xenon difluoride is able to clean phosphorus and germanium deposits located within a turbo pump. Additionally, testing has demonstrated that the turbo pump fore-line can be cleaned in-situ without the need to remove these components, thereby virtually eliminating the possibility of fires. The cleaning reaction progress and by-products were monitored using FTIR spectrometry and thermocouples.In order to efficiently clean the source housing, turbo pump, and turbo pump fore-line xenon difluoride delivery must be optimized. This paper also

  18. Re-Use of Clean Coal Technology By-Products in the Construction of Low Permeability Liners. Final report, 10/1/1996 - 3/31/2000

    SciTech Connect

    Wolfe, William E.; Butalia, Tarunjit S.; Whitlach, Jr., E. Earl; Mitsch, William

    2000-12-31

    This final project report presents the results of a research program conducted at The Ohio State University from October 1, 1996 to March 31, 2000 to investigate the use of stabilized flue gas desulfurization (FGD) materials in the construction of low permeability liners. The objective of the research program was to establish field-verified time-dependent relationships for the performance of liners constructed from stabilized FGD by-products generated in Ohio. The project objective was accomplished with a coordinated program of testing and analyzing small scale laboratory specimens under controlled conditions, medium-scale wetland mesocosms, and a full-scale pond facility. Although the specific uses directly addressed by this report include liners for surface impoundments, the results presented in this study are also useful in other applications including design of daily cover and liners for landfills, seepage cutoff walls and trenches and for nutrient retention and pollution mitigation wetlands. The small scale laboratory tests, medium scale mesocosm wetland experiments, and construction and monitoring of a full-scale FGD lined facility (capacity of one million gallons) shows that stabilized FGD materials can be used as low permeability liners in the construction of water and manure holding ponds, and constructed wetlands for wastewater treatment. Actual permeability coefficients in the range of 10-7 cm/sec (3 x 10-9 ft/sec) can be obtained in the field by properly compacting lime and fly ash enriched stabilized FGD materials. Leachate from the FGD material meets Ohio’s non-toxic criteria for coal combustion by-products, and for most potential contaminants the national primary and secondary drinking water standards are also met. The low permeability non-toxic FGD material investigated in this study poses very minimal risks, if any, for groundwater contamination. Constructed FGD-lined wetlands offer the opportunity for increased phosphorous

  19. Ga-67 vs In-111-DTPA-anti-p97 monoclonal antibody (MoAb) for scintigraphic detection of metastatic melanoma

    SciTech Connect

    Neumann, R.D.; Kirkwood, J.M.; Zoghbi, S.S.; Ernstoff, M.S.; Cornelius, E.A.; Hoffer, P.B.; Gottschalk, A.

    1985-05-01

    The authors have initiated a prospective comparative evaluation of tomographic (Pho/Con) Ga-67 (10 mCi) scintigraphy versus computerized gamma camera radioimmunoscintigraphy using anti-p97 murine MoAb (5 mCi In-111-DTPA conjugated to 1 mg MoAb + 19 mgs ''cold'' MoAb) for detection of metastatic melanoma. To date 9 patients have had both a Ga-67 scan and an anti-p97 MoAb study within a 1 month interval. The 9 patients had 45 known sites of disease greater than 1 cm minimum diameter, located in skin, soft tissue, and/or viscea. In-111-anti-p97 scans were done 72 hrs after i.v. administration of the radiolabeled MoAb mixed together with the ''cold'' carrier MoAb. Ga-67 scans were done 48-72 hrs after injection. MoAb scans detected 30/45 known sites (sensitivity=67%) while the Ga-67 scans found 29/45 of these known sites (sensitivity=64%). Heterogeneity of metastases was evident with the detection of partly overlapping subsets of metastases by the two techniques, i.e. some mets were localized with both techniques while other mets were detected by only one of the two methods. Combined detection with both techniques improved sensitivity from 64-67% to 91%. These preliminary data suggest: 1) comparable sensitivities for Ga-67 and In-111-DTPA anti-p97 scans, 2) heterogeneity of metastases with regard to the localization of these two agents, and 3) improved sensitivity by combining both techniques.

  20. Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret

    SciTech Connect

    Sun, Hongyan E-mail: ghanshyam.vaghjiani@us.af.mil; Vaghjiani, Ghanshyam L. E-mail: ghanshyam.vaghjiani@us.af.mil

    2015-05-28

    Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 Å, due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV∞ Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH{sub 2} group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C{sub 2v} symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via Rice–Ramsperger–Kassel–Marcus/multi-well master equation simulations, the results of which

  1. Management of dry flue gas desulfurization by-products in underground mines. Quarterly technical progress report, [October 1, 1993--December 31, 1993

    SciTech Connect

    Thomasson, E.M.; Chugh, Y.P.; Esling, S.; Honaker, R.; Paul, B.; Sevin, H.

    1994-01-01

    The ``Management of Dry Flue Gas Desulfurization By-Products in Underground Mines`` program is one of the largest programs ever undertaken by the Mining Engineering Department of Southern Illinois university, both in terms of complexity and in terms of funding. Total funding over the expected four-year extent of the program, including both Department of Energy, matching Southern Illinois University funds, and contributed funds, this program exceeds three million dollars. The number of cooperating organizations adds to the management complexity of the program. It was believed, therefore, that sound management plan and management base is essential for the efficient and effective conduct of the program. This first quarter period (i.e., October 1--December 31, 1993) was developed to establishing the management base, developing a sound management plan, developing a test plan, and developing sound fiscal management and control. Actual technical operations, such as residue sample acquisition, residue analyses, groundwater sample acquisition and analyses, and material handling studies will get underway early in the next quarter (i.e., January 1--March 31, 1994). Some early results of residue analyses and groundwater analyses should be available by the end of the second quarter. These results will be reported in the next Technical Progress Report.

  2. Production of monoclonal antibody (MoAB) CS-1 against platelet glycoprotein IIb-IIIa (GP IIb-IIIa)

    SciTech Connect

    Ramsamooj, P.; Morris, M.; Doellgast, G.; Hantgan, R.

    1987-05-01

    Platelet aggregation is mediated by the binding of fibrinogen (FGN) to the platelet GP IIb-IIIa complex. Receptor complex was purified from a solubilized platelet membrane fraction followed by lentil-lectin affinity chromatography and gel filtration. SDS-PAGE showed the product to be the complex, GP IIb-IIIa; light scattering intensity measurements indicated a Ca/sup 2 +/-dependent complex of the appropriate MW. Purified complex was then used to raise antibodies in Balb-c mice by standard hybridoma technology; positive cells were found by ELISA enabling the detection of antibody concentrations as low as 3 ng/ml. The MoABs were purified from both culture supernatant and ascites fluid by ion exchange and protein-A affinity chromatography. Western blotting determined that CS-1 is specific for nonreduced GP IIIa but not reduced GP IIIa or any form of GP IIb. CS-1 inhibited binding of radiolabeled FGN to ADP-stimulated platelets by 40-50% over a concentration range of 5-70 ..mu..g/ml. Flow cytometric analysis confirmed that CS-1 recognized a protein on the surface of both resting and stimulated platelets. The determined specificity of CS-1 and its limited ability to inhibit FGN binding to platelets make this MoAB useful for analysis of the structural and functional relationships between fibrin(ogen) and GP IIb-IIIa.

  3. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    SciTech Connect

    Hoy, Erik P.; Mazziotti, David A.

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  4. Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

    DOE PAGES [OSTI]

    Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

    2016-05-11

    Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

  5. Risk Factor Analysis in Low-Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (GPFA-AB)

    SciTech Connect

    Teresa E. Jordan

    2015-09-30

    This submission contains information used to compute the risk factors for the GPFA-AB project (DE-EE0006726). The risk factors are natural reservoir quality, thermal resource quality, potential for induced seismicity, and utilization. The methods used to combine the risk factors included taking the product, sum, and minimum of the four risk factors. The files are divided into images, rasters, shapefiles, and supporting information. The image files show what the raster and shapefiles should look like. The raster files contain the input risk factors, calculation of the scaled risk factors, and calculation of the combined risk factors. The shapefiles include definition of the fairways, definition of the US Census Places, the center of the raster cells, and locations of industries. Supporting information contains details of the calculations or processing used in generating the files. An image of the raster will have the same name except *.png as the file ending instead of *.tif. Images with “fairways” or “industries” added to the name are composed of a raster with the relevant shapefile added. The file About_GPFA-AB_Phase1RiskAnalysisTask5DataUpload.pdf contains information the citation, special use considerations, authorship, etc. More details on each file are given in the spreadsheet “list_of_contents.csv” in the folder “SupportingInfo”. Code used to calculate values is available at https://github.com/calvinwhealton/geothermal_pfa under the folder “combining_metrics”.

  6. Climate change effects on agriculture: Economic responses to biophysical shocks

    SciTech Connect

    Nelson, Gerald; Valin, Hugo; Sands, Ronald; Havlik, Petr; Ahammad, Helal; Deryng, Delphine; Elliott, Joshua; Fujimori, Shinichiro; Hasegawa, Tomoko; Heyhoe, Edwina; Kyle, G. Page; von Lampe, Martin; Lotze-Campen, Hermann; Mason d'Croz, Daniel; van Meijl, Hans; van der Mensbrugghe, Dominique; Mueller, C.; Popp, Alexander; Robertson, Richard; Robinson, Sherman; Schmid, E.; Schmitz, Christoph; Tabeau, Andrzej; Willenbockel, Dirk

    2013-12-16

    Agricultural production is sensitive to weather and will thus be directly affected by climate change. Plausible estimates of these climate change impacts require combined use of climate, crop, and economic models. Results from previous studies vary substantially due to differences in models, scenarios, and data. This paper is part of a collective effort to systematically integrate these three types of models. We focus on the economic component of the assessment, investigating how nine global economic models of agriculture represent endogenous responses to seven standardized climate change scenarios produced by two climate and five crop models. These responses include adjustments in yields, area, consumption, and international trade. We apply biophysical shocks derived from the IPCC’s Representative Concentration Pathway that result in end-of-century radiative forcing of 8.5 watts per square meter. The mean biophysical impact on crop yield with no incremental CO2 fertilization is a 17 percent reduction globally by 2050 relative to a scenario with unchanging climate. Endogenous economic responses reduce yield loss to 11 percent, increase area of major crops by 12 percent, and reduce consumption by 2 percent. Agricultural production, cropland area, trade, and prices show the greatest degree of variability in response to climate change, and consumption the lowest. The sources of these differences includes model structure and specification; in particular, model assumptions about ease of land use conversion, intensification, and trade. This study identifies where models disagree on the relative responses to climate shocks and highlights research activities needed to improve the representation of agricultural adaptation responses to climate change.

  7. American Society of Agricultural and Biological Engineers Annual International Meeting

    Office of Energy Efficiency and Renewable Energy (EERE)

    The 2015 American Society of Agricultural and Biological Engineers Annual International Meeting will be held in New Orleans, Louisiana on July 26–29, 2015, and will examine industry trends and innovations, with a focus on the focus on the economic, political and social factors influencing the industry. Bioenergy Technologies Office Director Jonathan Male, Program Manager Alison Goss Eng, and Technology Managers Sam Tagore, Mark Elless, and Steve Thomas will be in attendance.

  8. Klamath and Lake Counties Agricultural Industrial Park; 2010 Geothermal

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Technology Program Peer Review Report | Department of Energy Park; 2010 Geothermal Technology Program Peer Review Report Klamath and Lake Counties Agricultural Industrial Park; 2010 Geothermal Technology Program Peer Review Report DOE 2010 Geothermal Technologies Program Peer Review lowtemp_013_riley.pdf (222.49 KB) More Documents & Publications Microseismic Study with LBNL - Monitoring the Effect of Injection of Fluids from the Lake County Pipeline on Seismicity at The Geysers,

  9. Technical specifications for mechanical recycling of agricultural plastic waste

    SciTech Connect

    Briassoulis, D. Hiskakis, M.; Babou, E.

    2013-06-15

    Highlights: • Technical specifications for agricultural plastic wastes (APWs) recycling proposed. • Specifications are the base for best economical and environmental APW valorisation. • Analysis of APW reveals inherent characteristics and constraints of APW streams. • Thorough survey on mechanical recycling processes and industry as it applies to APW. • Specifications for APW recycling tested, adjusted and verified through pilot trials. - Abstract: Technical specifications appropriate for the recycling of agricultural plastic wastes (APWs), widely accepted by the recycling industry were developed. The specifications establish quality standards to be met by the agricultural plastics producers, users and the agricultural plastic waste management chain. They constitute the base for the best economical and environmental valorisation of the APW. The analysis of the APW streams conducted across Europe in the framework of the European project “LabelAgriWaste” revealed the inherent characteristics of the APW streams and the inherent constraints (technical or economical) of the APW. The APW stream properties related to its recycling potential and measured during pilot trials are presented and a subsequent universally accepted simplified and expanded list of APW recycling technical specifications is proposed and justified. The list includes two sets of specifications, applied to two different quality categories of recyclable APW: one for pellet production process (“Quality I”) and another one for plastic profile production process (“Quality II”). Parameters that are taken into consideration in the specifications include the APW physical characteristics, contamination, composition and degradation. The proposed specifications are focused on polyethylene based APW that represents the vast majority of the APW stream. However, the specifications can be adjusted to cover also APW of different materials (e.g. PP or PVC) that are found in very small quantities

  10. Incorporating Bioenergy in Sustainable Landscape Designs Workshop Two: Agricultural Landscapes

    SciTech Connect

    Negri, M. Cristina; Ssegane, H.

    2015-08-01

    The Bioenergy Technologies Office hosted two workshops on Incorporating Bioenergy in Sustainable Landscape Designs with Oak Ridge and Argonne National Laboratories in 2014. The second workshop focused on agricultural landscapes and took place in Argonne, IL from June 24—26, 2014. The workshop brought together experts to discuss how landscape design can contribute to the deployment and assessment of sustainable bioenergy. This report summarizes the discussions that occurred at this particular workshop.

  11. To the Biorefinery: Delievered Forestland and Agricultural Resources Factsheet

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    the Biorefinery: Delivered Forestland and Agricultural Resources It can be challenging and costly to trans- port biomass feedstock supplies from the roadside, or farmgate, to a biorefinery. Given the geographic dispersion and low- bulk density of cellulosic feedstocks, cost- effective scaling of commercial biorefinery operations requires overcoming many challenges. The Biomass Research and Development Board's Feedstock Logistics Interagency Working Group identified four primary barriers related

  12. World agriculture and climate change: Current modeling issues

    SciTech Connect

    Darwin, R.

    1996-12-31

    Recent studies suggest that although global increases in temperature and changes in precipitation patterns during the next century will affect world agriculture, farmer adaptations are likely to prevent climate change from jeopardizing world food production. The costs and benefits of global climate change, however, are not equally distributed around the world. Agricultural production may increase in high latitude and alpine areas, but decrease in tropical and some other areas. Also, land use changes that accompany climate-induced shifts in cropland and permanent pasture are likely to raise additional social and environmental issues. Despite these advances, some important aspects of climate change have not been adequately simulated in global models. These include the effects that climate-induced changes in water resources are likely to have on agricultural production, the well-documented beneficial effects of higher concentrations of atmospheric carbon dioxide on plant growth and water use, and the cooling effects of tropospheric emissions of sulfur dioxide. In addition, past research generally relied on equilibrium climates based on a doubling of atmospheric carbon dioxide. Now, however, results from transient climate change experiments are available.

  13. OECD-A Green Growth Strategy for Food and Agriculture | Open...

    OpenEI (Open Energy Information) [EERE & EIA]

    OECD-A Green Growth Strategy for Food and Agriculture Jump to: navigation, search Tool Summary LAUNCH TOOL Name: OECD-A Green Growth Strategy for Food and Agriculture Agency...

  14. Vietnam-EC-LEDS in the Agriculture Sector | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Sector Climate, Land Focus Area Agriculture, Economic Development, Greenhouse Gas, Land Use Topics Adaptation, Implementation, Low emission development planning, -LEDS,...

  15. Costa Rica-EC-LEDS in the Agriculture Sector | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Sector Climate, Land Focus Area Agriculture, Economic Development, Greenhouse Gas, Land Use Topics Adaptation, Implementation, Low emission development planning, -LEDS,...

  16. Kenya-EC-LEDS in the Agriculture Sector | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Sector Climate, Land Focus Area Agriculture, Economic Development, Greenhouse Gas, Land Use Topics Adaptation, Implementation, Low emission development planning, -LEDS,...

  17. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab-initio Studies of Zero-Field Splittings

    DOE PAGES [OSTI]

    Stavretis, Shelby E.; Atanasov, Mihail; Podlesnyak, Andrey A.; Hunter, Seth C.; Neese, Frank; Xue, Zi-Ling

    2015-10-02

    Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H2TPP = tetraphenylporphyrin) are determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm–1 for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm–1, E = 0.1(2) cm–1 and D = 13.4(6) cm–1, E = 0.3(6) cm–1 for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm–1 for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series. The electronic structure of [Fe(TPP)X] (X =more » F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the 6A1 ground state. D was calculated from wave functions of the electronic multiplets spanned by the d5 configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX63- complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies eλX (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the experimentally deduced trend

  18. Appalachian Basin Play Fairway Analysis: Thermal Quality Analysis in Low-Temperature Geothermal Play Fairway Analysis (GPFA-AB

    SciTech Connect

    Teresa E. Jordan

    2015-11-15

    This collection of files are part of a larger dataset uploaded in support of Low Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (GPFA-AB, DOE Project DE-EE0006726). Phase 1 of the GPFA-AB project identified potential Geothermal Play Fairways within the Appalachian basin of Pennsylvania, West Virginia and New York. This was accomplished through analysis of 4 key criteria or ‘risks’: thermal quality, natural reservoir productivity, risk of seismicity, and heat utilization. Each of these analyses represent a distinct project task, with the fifth task encompassing combination of the 4 risks factors. Supporting data for all five tasks has been uploaded into the Geothermal Data Repository node of the National Geothermal Data System (NGDS). This submission comprises the data for Thermal Quality Analysis (project task 1) and includes all of the necessary shapefiles, rasters, datasets, code, and references to code repositories that were used to create the thermal resource and risk factor maps as part of the GPFA-AB project. The identified Geothermal Play Fairways are also provided with the larger dataset. Figures (.png) are provided as examples of the shapefiles and rasters. The regional standardized 1 square km grid used in the project is also provided as points (cell centers), polygons, and as a raster. Two ArcGIS toolboxes are available: 1) RegionalGridModels.tbx for creating resource and risk factor maps on the standardized grid, and 2) ThermalRiskFactorModels.tbx for use in making the thermal resource maps and cross sections. These toolboxes contain “item description” documentation for each model within the toolbox, and for the toolbox itself. This submission also contains three R scripts: 1) AddNewSeisFields.R to add seismic risk data to attribute tables of seismic risk, 2) StratifiedKrigingInterpolation.R for the interpolations used in the thermal resource analysis, and 3) LeaveOneOutCrossValidation.R for the cross validations used in

  19. Missouri Agricultural Energy Saving Team-A Revolutionary Opportunity (MAESTRO)

    SciTech Connect

    McIntosh, Jane; Schumacher, Leon

    2014-10-23

    The Missouri Agricultural Energy Saving Team-A Revolutionary Opportunity (MAESTRO) program brought together a team of representatives from government, academia, and private industry to enhance the availability of energy efficiency services for small livestock producers in the State of Missouri. The Missouri Department of Agriculture (MDA) managed the project via a subcontract with the University of Missouri (MU), College of Agriculture Food and Natural Resources, MU Extension, the MU College of Human Environmental Sciences, the MU College of Engineering, and the Missouri Agricultural and Small Business Development Authority (MASBDA). MU teamed with EnSave, Inc, a nationally-recognized expert in agricultural energy efficiency to assist with marketing, outreach, provision of farm energy audits and customer service. MU also teamed with independent home contractors to facilitate energy audits of the farm buildings and homes of these livestock producers. The goals of the project were to: (1) improve the environment by reducing fossil fuel emissions and reducing the total energy used on small animal farms; (2) stimulate the economy of local and regional communities by creating or retaining jobs; and (3) improve the profitability of Missouri livestock producers by reducing their energy expenditures. Historically, Missouri scientists/engineers conducted programs on energy use in agriculture, such as in equipment, grain handling and tillage practices. The MAESTRO program was the first to focus strictly on energy efficiency associated with livestock production systems in Missouri and to investigate the applicability and potential of addressing energy efficiency in animal production from a building efficiency perspective. A. Project Objectives The goal of the MAESTRO program was to strengthen the financial viability and environmental soundness of Missouri's small animal farms by helping them implement energy efficient technologies for the production facility, farm buildings

  20. Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

    SciTech Connect

    Makhov, Dmitry V.; Saita, Kenichiro; Martinez, Todd J.; Shalashilin, Dmitrii V.

    2014-12-11

    In this study, we report a detailed computational simulation of the photodissociation of pyrrole using the ab initio Multiple Cloning (AIMC) method implemented within MOLPRO. The efficiency of the AIMC implementation, employing train basis sets, linear approximation for matrix elements, and Ehrenfest configuration cloning, allows us to accumulate significant statistics. We calculate and analyze the total kinetic energy release (TKER) spectrum and Velocity Map Imaging (VMI) of pyrrole and compare the results directly with experimental measurements. Both the TKER spectrum and the structure of the velocity map image (VMI) are well reproduced. Previously, it has been assumed that the isotropic component of the VMI arises from long time statistical dissociation. Instead, our simulations suggest that ultrafast dynamics contributes significantly to both low and high energy portions of the TKER spectrum.

  1. Ab initio molecular dynamics study of the properties of cerium in liquid sodium at 1000 K temperature

    SciTech Connect

    Samin, Adib; Li, Xiang; Zhang, Jinsuo; Mariani, R. D.; Unal, Cetin

    2015-12-21

    For liquid-sodium-cooled fast nuclear reactor systems, it is crucial to understand the behavior of lanthanides and other potential fission products in liquid sodium or other liquid metal solutions such as liquid cesium-sodium. In this study, we focus on lanthanide behavior in liquid sodium. Using ab initio molecular dynamics, we found that the solubility of cerium in liquid sodium at 1000 K was less than 0.78 at. %, and the diffusion coefficient of cerium in liquid sodium was calculated to be 5.57 × 10{sup −9} m{sup 2}/s. Furthermore, it was found that cerium in small amounts may significantly alter the heat capacity of the liquid sodium system. Our results are consistent with the experimental results for similar materials under similar conditions.

  2. Theoretical design of a novel copper doped gold cluster supported on graphene utilizing ab initio molecular dynamics simulations

    SciTech Connect

    Koizumi, Kenichi; Nobusada, Katsuyuki; Boero, Mauro

    2015-12-31

    Ab initio molecular dynamics simulations have been used to inspect the adsorption of O{sub 2} to a small gold-copper alloy cluster supported on graphene. The exposed Cu atom in this cluster acts as a crucial attractive site for the approaching of O{sub 2} and consequently widens the reaction channel for the adsorption process. Conversely, a pure Au cluster on the same graphene support is inactive for the O{sub 2} adsorption because the corresponding reaction channel for the adsorption is very narrow. These results clearly indicate that doping a different metal to the Au cluster is a way to enhance the oxygen adsorption and to promote catalytic reactions.

  3. Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

    SciTech Connect

    Taioli, Simone; Garberoglio, Giovanni; Simonucci, Stefano; Beccara, Silvio a; Aversa, Lucrezia; Nardi, Marco; Verucchi, Roberto; Iannotta, Salvatore; Dapor, Maurizio; and others

    2013-01-28

    In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-of-equilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C{sub 60} collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C{sub 60} impact on the Si surface is in good agreement with our experimental findings.

  4. Interplay between the structure and dynamics in liquid and undercooled boron: An ab initio molecular dynamics simulation study

    SciTech Connect

    Jakse, N.; Pasturel, A.

    2014-12-21

    In the present work, the structural and dynamic properties of liquid and undercooled boron are investigated by means of ab initio molecular dynamics simulation. Our results show that both liquid and undercooled states present a well pronounced short-range order (SRO) mainly due to the formation of inverted umbrella structural units. Moreover, we observe the development of a medium-range order (MRO) in the undercooling regime related to the increase of inverted umbrella structural units and of their interconnection as the temperature decreases. We also evidence that this MRO leads to a partial crystallization in the β-rhombohedral crystal below T = 1900 K. Finally, we discuss the role played by the SRO and MRO in the nearly Arrhenius evolution of the diffusion and the non-Arrhenius temperature dependence of the shear viscosity, in agreement with the experiment.

  5. High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

    SciTech Connect

    Erba, A. Mahmoud, A.; Dovesi, R.; Belmonte, D.

    2014-03-28

    A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed.

  6. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

    SciTech Connect

    Orlando, Roberto Erba, Alessandro; Dovesi, Roberto; De La Pierre, Marco; Zicovich-Wilson, Claudio M.

    2014-09-14

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

  7. Characterization of amorphous In{sub 2}O{sub 3}: An ab initio molecular dynamics study

    SciTech Connect

    Aliano, Antonio; Catellani, Alessandra; Cicero, Giancarlo

    2011-11-21

    In this work, we report on the structural and electronic properties of amorphous In{sub 2}O{sub 3} obtained with ab initio molecular dynamics. Our results show crystal-like short range InO{sub 6} polyhedra having average In-O distance consistent with x-ray spectroscopy data. Structural disorder yields band tailing and localized states, which are responsible of a strong reduction of the electronic gap. Most importantly, the appearance of a peculiar O-O bond imparts n-type character to the amorphous compound and provides contribution for interpreting spectroscopic measurements on indium based oxidized systems. Our findings portray characteristic features to attribute transparent semiconductive properties to amorphous In{sub 2}O{sub 3}.

  8. Ab initio molecular dynamics of Al irradiation-induced processes during Al{sub 2}O{sub 3} growth

    SciTech Connect

    Music, Denis; Nahif, Farwah; Friederichsen, Niklas; Schneider, Jochen M.; Sarakinos, Kostas

    2011-03-14

    Al bombardment induced structural changes in {alpha}-Al{sub 2}O{sub 3} (R-3c) and {gamma}-Al{sub 2}O{sub 3} (Fd-3m) were studied using ab initio molecular dynamics. Diffusion and irradiation damage occur for both polymorphs in the kinetic energy range from 3.5 to 40 eV. However, for {gamma}-Al{sub 2}O{sub 3}(001) subplantation of impinging Al causes significantly larger irradiation damage and hence larger mobility as compared to {alpha}-Al{sub 2}O{sub 3}. Consequently, fast diffusion along {gamma}-Al{sub 2}O{sub 3}(001) gives rise to preferential {alpha}-Al{sub 2}O{sub 3}(0001) growth, which is consistent with published structure evolution experiments.

  9. Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid

    SciTech Connect

    Cicero, G; Grossman, J; Galli, G; Catellani, A

    2005-01-28

    We present a microscopic model of the interface between liquid water and a hydrophilic, solid surface, as obtained from ab-initio molecular dynamics simulations. In particular, we focused on the (100)surface of cubic SiC, a leading candidate semiconductor for bio-compatible devices. Our results show that, in the liquid in contact with the clean substrate, molecular dissociation occurs in a manner unexpectedly similar to that observed in the gas phase. After full hydroxylation takes place, the formation of a thin ({approx}3 {angstrom})interfacial layer is observed, which has higher density than bulk water and forms stable hydrogen bonds with the substrate. The liquid does not uniformly wet the surface, rather molecules preferably bind along directions parallel to the Si dimer rows. Our calculations also predict that one dimensional confinement between two hydrophilic surfaces at about 1.3 nm distance does not affect the structural and electronic properties of the whole water sample.

  10. Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

    SciTech Connect

    Jin, K.; Xiao, H. Y. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Zhang, Y. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Weber, W. J., E-mail: wjweber@utk.edu [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2014-05-19

    Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.

  11. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    SciTech Connect

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.

  12. Design of a solar controlled environment agriculture system (SCEAS)

    SciTech Connect

    Landstrom, D.K.; Stickford, G.H.; Talbert, S.G.; Wilkinson, W.H.

    1983-06-01

    The overall objective of the SCEAS project was to integrate advanced greenhouse agriculture technology with various energy sources and innovative cooling/ventilation concepts to demonstrate technical and economic feasibility of these facilities in several climatic regions where conventional greenhouse technology will not permit yearround growing of certain crops. The designed facility is capable of high yields of practically any crop, even temperaturesensitive vegetables such as lettuce, in extremely hostile external environments. The recirculation and ventilation system provides considerable flexibility in precise control of temperature and humidity throughout the year and in reducing water and energy consumption.

  13. Third world applications of pyrolysis of agricultural and forestry wastes

    SciTech Connect

    Tatom, J.W.; Wellborn, H.W.; Harahap, F.; Sasmojo, S.

    1980-01-01

    The development of an appropriate technology for the conversion of agricultural and wood wastes into fuels in underdeveloped nations is discussed. Low temperature pyrolysis offers a promising means of conversion since the char and oil products are storable and easily transportable. The steady-flow, vertical packed bed, partial oxidation pyrolysis process is described and the appropriate technology pyrolytic converter basic design concept is presented. The current status of program in the US and in Papua New Guinea is described. The operation, test results, and economics of the converter are discussed.

  14. Rodigo 1, northern Italy: A geothermal complex for agriculture

    SciTech Connect

    Faccini, U.; Magnoni, S.; Sordelli, C. )

    1993-04-01

    The Padana Valley is an area rich in warm waters. At Rodigo, near Mantua, a well drilled by Agip supplied 80 m[sup 3]/h of water at 59[degree]C. A cooperative of farmers, with the aid of the Institute of Applied Physics of the University of Milan, has developed a complex for agricultural uses of these warm waters: greenhouses, plants for cereal and forage drying and tanks for aquaculture, all utilizing geothermal energy. The Institute of Applied Physics has also installed a continuous radon monitoring station which measures the radon level in the geothermal well.

  15. Agriculture in an area impacted by past uranium mining activities

    SciTech Connect

    Carvalho, F. P.; Oliveira, J. M.; Neves, O.; Vicente, E. M.; Abreu, M. M.

    2007-07-01

    The shallow aquifer near the old Cunha Baixa uranium mine (Viseu, Portugal) was contaminated by acid mine drainage. Concentration of radionuclides in water from irrigation wells and in the topsoil layer of the agriculture fields nearby display enhanced concentrations of uranium, radium and polonium. Two types of agriculture land in this area were selected, one with enhanced and another with low uranium concentrations, for controlled growth of lettuce and potatoes. Plants were grown in replicate portions of land (two plots) in each soil type and were periodically irrigated with water from wells. In each soil, one plot was irrigated with water containing low concentration of dissolved uranium and the other plot with water containing enhanced concentration of dissolved uranium. At the end of the growth season, plants were harvested and analysed, along with soil and irrigation water samples. Results show the accumulation of radionuclides in edible parts of plants, specially in the field plots with higher radionuclide concentrations in soil. Radionuclides in irrigation water contributed less to the radioactivity accumulated in plants than radionuclides from soils. (authors)

  16. Energy-efficient agriculture using aeroponics. Final report

    SciTech Connect

    Lederer, G.P.; Zobel, R.W.; Matthews, L.

    1994-01-01

    In New York State, the production of fresh vegetables and fruits in controlled environments, e.g., greenhouses and warehouses, could experience explosive growth, based on market opportunities resulting from water quality problems in major vegetable-growing states and Controlled Environment Agriculture (CEA) technological advancements in the Northeast and overseas for vegetable and ornamental crop production. CEA crops will be consistently high quality, will be available out-of-season, and potentially could be grown pesticide-free. Out-of-season, fresh vegetable markets for such CEA crops as lettuce and tomatoes are dominated by foreign producers with almost no New York output. The objective of this project was to develop a proprietary ultrasonic-mist generator capable of providing nutrient-laden mist to the roots of plants growing on Lederer Nursery, Inc.`s plant holding A-frame modules. This system of aeroponic agriculture suspends the plant`s roots in nutrient-laden air rather than soil or water.

  17. Opportunities for Automated Demand Response in California Agricultural Irrigation

    SciTech Connect

    Olsen, Daniel; Aghajanzadeh, Arian; McKane, Aimee

    2015-08-01

    Pumping water for agricultural irrigation represents a significant share of California’s annual electricity use and peak demand. It also represents a large source of potential flexibility, as farms possess a form of storage in their wetted soil. By carefully modifying their irrigation schedules, growers can participate in demand response without adverse effects on their crops. This report describes the potential for participation in demand response and automated demand response by agricultural irrigators in California, as well as barriers to widespread participation. The report first describes the magnitude, timing, location, purpose, and manner of energy use in California. Typical on-­farm controls are discussed, as well as common impediments to participation in demand response and automated demand response programs. Case studies of demand response programs in California and across the country are reviewed, and their results along with overall California demand estimates are used to estimate statewide demand response potential. Finally, recommendations are made for future research that can enhance the understanding of demand response potential in this industry.

  18. Systems and methods for autonomously controlling agricultural machinery

    DOEpatents

    Hoskinson, Reed L.; Bingham, Dennis N.; Svoboda, John M.; Hess, J. Richard

    2003-07-08

    Systems and methods for autonomously controlling agricultural machinery such as a grain combine. The operation components of a combine that function to harvest the grain have characteristics that are measured by sensors. For example, the combine speed, the fan speed, and the like can be measured. An important sensor is the grain loss sensor, which may be used to quantify the amount of grain expelled out of the combine. The grain loss sensor utilizes the fluorescence properties of the grain kernels and the plant residue to identify when the expelled plant material contains grain kernels. The sensor data, in combination with historical and current data stored in a database, is used to identify optimum operating conditions that will result in increased crop yield. After the optimum operating conditions are identified, an on-board computer can generate control signals that will adjust the operation of the components identified in the optimum operating conditions. The changes result in less grain loss and improved grain yield. Also, because new data is continually generated by the sensor, the system has the ability to continually learn such that the efficiency of the agricultural machinery is continually improved.

  19. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab-initio Studies of Zero-Field Splittings

    SciTech Connect

    Stavretis, Shelby E.; Atanasov, Mihail; Podlesnyak, Andrey A.; Hunter, Seth C.; Neese, Frank; Xue, Zi-Ling

    2015-10-02

    Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H2TPP = tetraphenylporphyrin) are determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm–1 for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm–1, E = 0.1(2) cm–1 and D = 13.4(6) cm–1, E = 0.3(6) cm–1 for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm–1 for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series. The electronic structure of [Fe(TPP)X] (X = F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the 6A1 ground state. D was calculated from wave functions of the electronic multiplets spanned by the d5 configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX63- complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies eλX (λ = σ, π) in the series from X = F to I. Analysis of this

  20. Agricultural and Environmental Input Parameters for the Biosphere Model

    SciTech Connect

    K. Rasmuson; K. Rautenstrauch

    2004-09-14

    This analysis is one of 10 technical reports that support the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN) (i.e., the biosphere model). It documents development of agricultural and environmental input parameters for the biosphere model, and supports the use of the model to develop biosphere dose conversion factors (BDCFs). The biosphere model is one of a series of process models supporting the total system performance assessment (TSPA) for the repository at Yucca Mountain. The ERMYN provides the TSPA with the capability to perform dose assessments. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships between the major activities and their products (the analysis and model reports) that were planned in ''Technical Work Plan for Biosphere Modeling and Expert Support'' (BSC 2004 [DIRS 169573]). The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes the ERMYN and its input parameters.

  1. Biomass Support for the China Renewable Energy Law: Feasibility Report -- Agricultural and Forestry Solid Wastes Power Generation Demonstration, December 2005

    SciTech Connect

    Not Available

    2006-10-01

    Subcontractor report on feasibility of using agricultural and forestry wastes for power generation in China

  2. Biogenic carbon fluxes from global agricultural production and consumption

    SciTech Connect

    Wolf, Julie; West, Tristram O.; Le Page, Yannick LB; Kyle, G. Page; Zhang, Xuesong; Collatz, George; Imhoff, Marc L.

    2015-10-01

    Quantification of biogenic carbon fluxes from agricultural lands is needed to generate comprehensive bottom-up estimates of net carbon exchange for global and regional carbon monitoring. We estimated global agricultural carbon fluxes associated with annual crop net primary production (NPP), harvested biomass, and consumption of biomass by humans and livestock. These estimates were combined for a single estimate of net carbon exchange (NCE) and spatially distributed to 0.05 degree resolution using MODIS satellite land cover data. Global crop NPP in 2011 was estimated at 5.25 ± 0.46 Pg C yr-1, of which 2.05 ± 0.05 Pg C yr-1 was harvested and 0.54 Pg C yr-1 was collected from crop residues for livestock fodder. Total livestock feed intake in 2011 was 2.42 ± 0.21 Pg C yr-1, of which 2.31 ± 0.21 Pg C yr-1 was emitted as CO2, 0.07 ± 0.01 Pg C yr-1 was emitted as CH4, and 0.04 Pg C yr-1 was contained within milk and egg production. Livestock grazed an estimated 1.27 Pg C yr-1 in 2011, which constituted 52.4% of total feed intake. Global human food intake was 0.57 ± 0.03 Pg C yr-1 in 2011, the majority of which is respired as CO2. Completed global cropland carbon budgets accounted for the ultimate use of ca. 80% of harvested biomass. The spatial distribution of these fluxes may be used for global carbon monitoring, estimation of regional uncertainty, and for use as input to Earth system models.

  3. U.S. Departments of Agriculture and Energy Announce Funding for Biomass

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Research and Development Initiative | Department of Energy Agriculture and Energy Announce Funding for Biomass Research and Development Initiative U.S. Departments of Agriculture and Energy Announce Funding for Biomass Research and Development Initiative April 15, 2011 - 12:00am Addthis WASHINGTON, April 15, 2011- To support President Obama's goal of reducing America's oil imports by one-third by 2025, the U.S. Departments of Agriculture (USDA) and Energy (DOE) today jointly announced up to

  4. 2MASS 22344161+4041387AB: A WIDE, YOUNG, ACCRETING, LOW-MASS BINARY IN THE LkH{alpha}233 GROUP

    SciTech Connect

    Allers, K. N.; Liu, Michael C.; Cushing, Michael C.; Dupuy, Trent J.; Mathews, Geoffrey S.; Shkolnik, Evgenya; Reid, I. Neill; Cruz, Kelle L.; Vacca, W. D.

    2009-05-20

    We report the discovery of a young, 0.''16 binary, 2M2234+4041AB, found as the result of a Keck laser guide star adaptive optics imaging survey of young field ultracool dwarfs. Spatially resolved near-infrared photometry and spectroscopy indicate that the luminosity and temperature ratios of the system are near unity. From optical and near-infrared spectroscopy, we determine a composite spectral type of M6 for the system. Gravity-sensitive spectral features in the spectra of 2M2234+4041AB are best matched to those of young objects ({approx}1 Myr old). A comparison of the T {sub eff} and age of 2M2234+4041AB to evolutionary models indicates that the mass of each component is 0.10{sup +0.075} {sub -0.04} M {sub sun}. Emission lines of H{alpha} in the composite optical spectrum of the system and Br{gamma} in spatially resolved near-IR spectra of the two components indicate that the system is actively accreting. Both components of the system have IR excesses, indicating that they both harbor circumstellar disks. Though 2M2234+4041AB was originally identified as a young field dwarf, it lies 1.'5 from the well-studied Herbig Ae/Be star, LkH{alpha}233. The distance to LkH{alpha}233 is typically assumed to be 880 pc. It is unlikely that 2M2234+4041AB could be this distant, as it would then be more luminous than any known Taurus objects of similar spectral type. We re-evaluate the distance to the LkH{alpha}233 group and find a value of 325{sup +72} {sub -50} pc, based on the Hipparcos distance to a nearby B3-type group member (HD 213976). 2M2234+4041AB is the first low-mass star to be potentially associated with the LkH{alpha}233 group. At a distance of 325 pc, its projected physical separation is 51 AU, making it one of the growing number of wide, low-mass binaries found in young star-forming regions.

  5. Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

    SciTech Connect

    Jackson, Bret; Nattino, Francesco; Kroes, Geert-Jan

    2014-08-07

    The dissociative chemisorption of methane on metal surfaces is of great practical and fundamental importance. Not only is it the rate-limiting step in the steam reforming of natural gas, the reaction exhibits interesting mode-selective behavior and a strong dependence on the temperature of the metal. We present a quantum model for this reaction on Ni(100) and Ni(111) surfaces based on the reaction path Hamiltonian. The dissociative sticking probabilities computed using this model agree well with available experimental data with regard to variation with incident energy, substrate temperature, and the vibrational state of the incident molecule. We significantly expand the vibrational basis set relative to earlier studies, which allows reaction probabilities to be calculated for doubly excited initial vibrational states, though it does not lead to appreciable changes in the reaction probabilities for singly excited initial states. Sudden models used to treat the center of mass motion parallel to the surface are compared with results from ab initio molecular dynamics and found to be reasonable. Similar comparisons for molecular rotation suggest that our rotationally adiabatic model is incorrect, and that sudden behavior is closer to reality. Such a model is proposed and tested. A model for predicting mode-selective behavior is tested, with mixed results, though we find it is consistent with experimental studies of normal vs. total (kinetic) energy scaling. Models for energy transfer into lattice vibrations are also examined.

  6. Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

    SciTech Connect

    Luo, Ye Sorella, Sandro; Zen, Andrea

    2014-11-21

    We present a systematic study of a recently developed ab initio simulation scheme based on molecular dynamics and quantum Monte Carlo. In this approach, a damped Langevin molecular dynamics is employed by using a statistical evaluation of the forces acting on each atom by means of quantum Monte Carlo. This allows the use of an highly correlated wave function parametrized by several variational parameters and describing quite accurately the Born-Oppenheimer energy surface, as long as these parameters are determined at the minimum energy condition. However, in a statistical method both the minimization method and the evaluation of the atomic forces are affected by the statistical noise. In this work, we study systematically the accuracy and reliability of this scheme by targeting the vibrational frequencies of simple molecules such as the water monomer, hydrogen sulfide, sulfur dioxide, ammonia, and phosphine. We show that all sources of systematic errors can be controlled and reliable frequencies can be obtained with a reasonable computational effort. This work provides convincing evidence that this molecular dynamics scheme can be safely applied also to realistic systems containing several atoms.

  7. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    SciTech Connect

    Tohme, Samir N.; Korek, Mahmoud E-mail: fkorek@yahoo.com; Awad, Ramadan

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  8. Accurate static and dynamic properties of liquid electrolytes for Li-ion batteries from ab initio molecular dynamics

    SciTech Connect

    Ganesh, P.; Jiang, D.; Kent, P.R.C.

    2011-03-31

    Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is required to achieve a good balance among high-energy storage, long cycle life and stability, and fast charging. Ethylene-carbonate (EC) and propylene-carbonate (PC) are popular electrolytes. However, to date, almost all molecular-dynamics simulations of these fluids rely on classical force fields, while a complete description of the functionality of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular-dynamics simulations of ethylene- and propylene-carbonate with LiPF6 at experimental concentrations to build solvation models which explain available neutron scattering and nuclear magnetic resonance (NMR) results and to compute Li-ion solvation energies and diffusion constants. Our results suggest some similarities between the two liquids as well as some important differences. Simulations also provide useful insights into formation of solid-electrolyte interphases in the presence of electrodes in conventional Li-ion batteries.

  9. Accurate static and dynamic properties of liquid-electrolytes for Li-ion batteries from ab initio molecular dynamics

    SciTech Connect

    Ganesh, Panchapakesan; Jiang, Deen; Kent, Paul R

    2011-01-01

    Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is required to achieve a good balance among high-energy storage, long cycle life and stability, and fast charging. Ethylene-carbonate (EC) and propylene-carbonate (PC) are popular electrolytes. However, to date, almost all molecular-dynamics simulations of these fluids rely on classical force fields, while a complete description of the functionality of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular-dynamics simulations of ethylene- and propylene-carbonate with LiPF6 at experimental concentrations to build solvation models which explain available neutron scattering and nuclear magnetic resonance (NMR) results and to compute Li-ion solvation energies and diffusion constants. Our results suggest some similarities between the two liquids as well as some important differences. Simulations also provide useful insights into formation of solid-electrolyte interphases in the presence of electrodes in conventional Li-ion batteries.

  10. Thermal decomposition of 1,3,3-trinitroazetidine (TNAZ): A density functional theory and ab initio study

    SciTech Connect

    Veals, Jeffrey D.; Thompson, Donald L.

    2014-04-21

    Density functional theory and ab initio methods are employed to investigate decomposition pathways of 1,3,3-trinitroazetidine initiated by unimolecular loss of NO{sub 2} or HONO. Geometry optimizations are performed using M06/cc-pVTZ and coupled-cluster (CC) theory with single, double, and perturbative triple excitations, CCSD(T), is used to calculate accurate single-point energies for those geometries. The CCSD(T)/cc-pVTZ energies for NO{sub 2} elimination by NN and CN bond fission are, including zero-point energy (ZPE) corrections, 43.21 kcal/mol and 50.46 kcal/mol, respectively. The decomposition initiated by trans-HONO elimination can occur by a concerted H-atom and nitramine NO{sub 2} group elimination or by a concerted H-atom and nitroalkyl NO{sub 2} group elimination via barriers (at the CCSD(T)/cc-pVTZ level with ZPE corrections) of 47.00 kcal/mol and 48.27 kcal/mol, respectively. Thus, at the CCSD(T)/cc-pVTZ level, the ordering of these four decomposition steps from energetically most favored to least favored is: NO{sub 2} elimination by NN bond fission, HONO elimination involving the nitramine NO{sub 2} group, HONO elimination involving a nitroalkyl NO{sub 2} group, and finally NO{sub 2} elimination by CN bond fission.

  11. Ab Initio and Kinetic Rate Theory Modeling of 316SS with Oversized Solute Additions on Radiation-Induced Segregation

    SciTech Connect

    Hackett, Micah J.; Was, Gary S.

    2008-07-01

    Deleterious effects of radiation in nuclear reactor systems cause material degradation and the potential for component failure. Radiation damage is fundamentally due to freely migrating point defects produced in collision cascades. A reduction in the freely migrating point defect population should, then, reduce radiation damage and increase component lifetime. The addition of oversized solute atoms such as Zr or Hf to 316SS, a common structural material in reactors, is expected to reduce point defect population through a trapping mechanism that enhances recombination. The mechanism, however, requires a strong binding energy between the oversized solute atom and vacancies in order for the mechanism to significantly reduce the defect population. Experimental measurements of this binding energy are unavailable, but can be determined with atomistic calculations. Ab initio methods are used here to determine binding energies and atomic volumes of either Hf or Zr oversized solutes with vacancies in a face-centered cubic Fe matrix. The binding energies are then used to parameterize a kinetic rate-theory model, which is used here to calculate radiation-induced segregation (RIS). The calculated values of RIS are then compared to experimental measurements to benchmark the calculations and offer insight into the proposed point defect trapping mechanism. (author)

  12. Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

    SciTech Connect

    Liu, Bin; Yuan, Fenglin; Jin, Ke; Zhang, Yanwen; Weber, William J.

    2015-10-06

    Low-energy recoil events in pure Ni and the equiatomic NiCo alloy are studied using ab initio molecular dynamics simulations. We found that the threshold displacement energies are strongly dependent on orientation and weakly dependent on composition. The minimum threshold displacement energies are along the [1 1 0] direction in both pure Ni and the NiCo alloy. Compared to pure Ni, the threshold displacement energies increase slightly in the NiCo alloy due to stronger bonds in the alloy, irrespective of the element type of the PKA. A single Ni interstitial occupying the center of a tetrahedron formed by four Ni atoms and a <1 0 0> split interstitial is produced in pure Ni by the recoils, while only the <1 0 0> split interstitial is formed in the NiCo alloy. Compared to the replacement sequences in pure Ni, anti-site defect sequences are observed in the alloy, which have high efficiency for both producing defects and transporting energy outside of the cascade core. These results provide insights into energy transfer processes occurring in equiatomic alloys under irradiation.

  13. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane

    DOE PAGES [OSTI]

    Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; Martínez, Todd J.; Gordon, Mark S.

    2014-10-20

    This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitationmore » on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.« less

  14. Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO{sub 2} surface

    SciTech Connect

    Sotoudeh, M.; Mohammadizadeh, M. R.; Hashemifar, S. J.; Abbasnejad, M.

    2014-02-15

    Density functional–pseudopotential calculations were performed to study the effects of hydrogen doping and oxygen vacancy, both individually and together, on the electronic structure and stability of (001) surface of TiO{sub 2} in the anatase phase. Based on our calculations, O/Ti termination is the most stable one, and it appears that p-states of deep and surface O atoms and d-orbitals of surface Ti atoms have roles in the valence band and, the conduction band comes from the d-orbitals of deep Ti atoms. Although, no considerable change was seen during H doping, a mid-gap state appeared below the conduction band in the O vacancy configuration. In the framework of ab-initio atomistic thermodynamics, we argue that the anatase TiO{sub 2} prefers a defected O layer termination in the [001] direction. The obtained electronic structures indicate that H doping in the bulk creates the empty mid-gap state below the conduction band and hence decreases the band gap of the system. This phenomenon may explain the enhanced photocatalytic activity of the anatase TiO{sub 2} (001) surface after hydrogenation.

  15. Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

    DOE PAGES [OSTI]

    Liu, Bin; Yuan, Fenglin; Jin, Ke; Zhang, Yanwen; Weber, William J.

    2015-10-06

    Low-energy recoil events in pure Ni and the equiatomic NiCo alloy are studied using ab initio molecular dynamics simulations. We found that the threshold displacement energies are strongly dependent on orientation and weakly dependent on composition. The minimum threshold displacement energies are along the [1 1 0] direction in both pure Ni and the NiCo alloy. Compared to pure Ni, the threshold displacement energies increase slightly in the NiCo alloy due to stronger bonds in the alloy, irrespective of the element type of the PKA. A single Ni interstitial occupying the center of a tetrahedron formed by four Ni atomsmore » and a <1 0 0> split interstitial is produced in pure Ni by the recoils, while only the <1 0 0> split interstitial is formed in the NiCo alloy. Compared to the replacement sequences in pure Ni, anti-site defect sequences are observed in the alloy, which have high efficiency for both producing defects and transporting energy outside of the cascade core. These results provide insights into energy transfer processes occurring in equiatomic alloys under irradiation.« less

  16. Agriculture and Energy Departments Announce New Investments to Drive Innovations in Biofuels and Biobased Products

    Energy.gov [DOE]

    U.S. Departments of Agriculture and Energy announced a $41 million investment that will drive more efficient biofuels production and feedstock improvements.

  17. Energy and Agriculture Depts. Provide $8.3 Million in Funding for Biofuels

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Research | Department of Energy Agriculture Depts. Provide $8.3 Million in Funding for Biofuels Research Energy and Agriculture Depts. Provide $8.3 Million in Funding for Biofuels Research June 7, 2007 - 1:25pm Addthis WASHINGTON, DC - U.S. Energy Secretary Samuel Bodman and Agriculture Secretary Mike Johanns today announced that the Department of Energy and the Department of Agriculture have jointly selected 11 projects for awards totaling $8.3 million for biobased fuels research that will

  18. Climate Change Mitigation Through Land-Use Measures in the Agriculture...

    OpenEI (Open Energy Information) [EERE & EIA]

    and Forestry Sectors Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Climate Change Mitigation Through Land-Use Measures in the Agriculture and Forestry...

  19. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system

    SciTech Connect

    Li, Jun E-mail: zhangdh@dicp.ac.cn; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H. E-mail: zhangdh@dicp.ac.cn; Xie, Daiqian; Guo, Hua

    2015-05-28

    We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including the abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].

  20. Low-altitude remote sensing dataset of DEM and RGB mosaic for AB corridor on July 13 2013 and L2 corridor on July 21 2013

    DOE Data Explorer

    Baptiste Dafflon

    2015-04-07

    Low-altitude remote sensing dataset including DEM and RGB mosaic for AB (July 13 2013) and L2 corridor (July 21 2013).Processing flowchart for each corridor:Ground control points (GCP, 20.3 cm square white targets, every 20 m) surveyed with RTK GPS. Acquisition of RGB pictures using a Kite-based platform. Structure from Motion based reconstruction using hundreds of pictures and GCP coordinates. Export of DEM and RGB mosaic in geotiff format (NAD 83, 2012 geoid, UTM zone 4 north) with pixel resolution of about 2 cm, and x,y,z accuracy in centimeter range (less than 10 cm). High-accuracy and high-resolution inside GCPs zone for L2 corridor (500x20m), AB corridor (500x40) DEM will be updated once all GCPs will be measured. Only zones between GCPs are accurate although all the mosaic is provided.

  1. Surface structure of CdSe Nanorods revealed by combined X-rayabsorption fine structure measurements and ab-initio calculations

    SciTech Connect

    Aruguete, Deborah A.; Marcus, Matthew A.; Li, Liang-shi; Williamson, Andrew; Fakra, Sirine; Gygi, Francois; Galli, Giulia; Alivisatos, A. Paul

    2006-01-27

    We report orientation-specific, surface-sensitive structural characterization of colloidal CdSe nanorods with extended X-ray absorption fine structure spectroscopy and ab-initio density functional theory calculations. Our measurements of crystallographically-aligned CdSe nanorods show that they have reconstructed Cd-rich surfaces. They exhibit orientation-dependent changes in interatomic distances which are qualitatively reproduced by our calculations. These calculations reveal that the measured interatomic distance anisotropy originates from the nanorod surface.

  2. Energy Supply- Production of Fuel from Agricultural and Animal Waste

    SciTech Connect

    Gabriel Miller

    2009-03-25

    The Society for Energy and Environmental Research (SEER) was funded in March 2004 by the Department of Energy, under grant DE-FG-36-04GO14268, to produce a study, and oversee construction and implementation, for the thermo-chemical production of fuel from agricultural and animal waste. The grant focuses on the Changing World Technologies (CWT) of West Hempstead, NY, thermal conversion process (TCP), which converts animal residues and industrial food processing biproducts into fuels, and as an additional product, fertilizers. A commercial plant was designed and built by CWT, partially using grant funds, in Carthage, Missouri, to process animal residues from a nearby turkey processing plant. The DOE sponsored program consisted of four tasks. These were: Task 1 Optimization of the CWT Plant in Carthage - This task focused on advancing and optimizing the process plant operated by CWT that converts organic waste to fuel and energy. Task 2 Characterize and Validate Fuels Produced by CWT - This task focused on testing of bio-derived hydrocarbon fuels from the Carthage plant in power generating equipment to determine the regulatory compliance of emissions and overall performance of the fuel. Task 3 Characterize Mixed Waste Streams - This task focused on studies performed at Princeton University to better characterize mixed waste incoming streams from animal and vegetable residues. Task 4 Fundamental Research in Waste Processing Technologies - This task focused on studies performed at the Massachusetts Institute of Technology (MIT) on the chemical reformation reaction of agricultural biomass compounds in a hydrothermal medium. Many of the challenges to optimize, improve and perfect the technology, equipment and processes in order to provide an economically viable means of creating sustainable energy were identified in the DOE Stage Gate Review, whose summary report was issued on July 30, 2004. This summary report appears herein as Appendix 1, and the findings of the report

  3. Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N{sub 2}CO photodissociation

    SciTech Connect

    Xie, Binbin; Liu, Lihong; Cui, Ganglong; Fang, Wei-Hai; Cao, Jun; Feng, Wei; Li, Xin-qi

    2015-11-21

    In this work, the recently introduced quantum trajectory mean-field (QTMF) approach is implemented and employed to explore photodissociation dynamics of diazirinone (N{sub 2}CO), which are based on the high-level ab initio calculation. For comparison, the photodissociation process has been simulated as well with the fewest-switches surface hopping (FSSH) and the ab initio multiple spawning (AIMS) methods. Overall, the dynamical behavior predicted by the three methods is consistent. The N{sub 2}CO photodissociation at λ > 335 nm is an ultrafast process and the two C—N bonds are broken in a stepwise way, giving birth to CO and N{sub 2} as the final products in the ground state. Meanwhile, some noticeable differences were found in the QTMF, FSSH, and AIMS simulated time constants for fission of the C—N bonds, excited-state lifetime, and nonadiabatic transition ratios in different intersection regions. These have been discussed in detail. The present study provides a clear evidence that direct ab initio QTMF approach is one of the reliable tools for simulating nonadiabatic dynamics processes.

  4. Feasibility study for a 10 MM GPY fuel ethanol plant, Brady Hot Springs, Nevada. Volume II. Geothermal resource, agricultural feedstock, markets and economic viability

    SciTech Connect

    Not Available

    1980-09-01

    The issues of the geothermal resource at Brady's Hot Springs are dealt with: the prospective supply of feedstocks to the ethanol plant, the markets for the spent grain by-products of the plant, the storage, handling and transshipment requirements for the feedstocks and by-products from a rail siding facility at Fernley, the probable market for fuel ethanol in the region, and an assessment of the economic viability of the entire undertaking.

  5. Ab initio study of Ga-GaN system: Transition from adsorbed metal atoms to a metal–semiconductor junction

    SciTech Connect

    Witczak, Przemysław; Kempisty, Pawel; Strak, Pawel

    2015-11-15

    Ab initio studies of a GaN(0001)-Ga system with various thicknesses of a metallic Ga layer were undertaken. The studied systems extend from a GaN(0001) surface with a fractional coverage of gallium atoms to a Ga-GaN metal–semiconductor (m–s) contact. Electronic properties of the system are simulated using density functional theory calculations for different doping of the bulk semiconductor. It is shown that during transition from a bare GaN(0001) surface to a m–s heterostructure, the Fermi level stays pinned at a Ga-broken bond highly dispersive surface state to Ga–Ga states at the m–s interface. Adsorption of gallium leads to an energy gain of about 4 eV for a clean GaN(0001) surface and the energy decreases to 3.2 eV for a thickly Ga-covered surface. The transition to the m–s interface is observed. For a thick Ga overlayer such interface corresponds to a Schottky contact with a barrier equal to 0.9 and 0.6 eV for n- and p-type, respectively. Bond polarization-related dipole layer occurring due to an electron transfer to the metal leads to a potential energy jump of 1.5 eV, independent on the semiconductor doping. Additionally high electron density in the Ga–Ga bond region leads to an energy barrier about 1.2 eV high and 4 Å wide. This feature may adversely affect the conductivity of the n-type m–s system.

  6. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    SciTech Connect

    Roemelt, Michael

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  7. AXISYMMETRIC AB INITIO CORE-COLLAPSE SUPERNOVA SIMULATIONS OF 12-25 M{sub Sun} STARS

    SciTech Connect

    Bruenn, Stephen W.; Yakunin, Konstantin N.; Mezzacappa, Anthony; Hix, W. Raphael; Lingerfelt, Eric J.; Lentz, Eric J.; Messer, O. E. Bronson; Blondin, John M.; Endeve, Eirik; Marronetti, Pedro

    2013-04-10

    We present an overview of four ab initio axisymmetric core-collapse supernova simulations employing detailed spectral neutrino transport computed with our CHIMERA code and initiated from Woosley and Heger progenitors of mass 12, 15, 20, and 25 M{sub Sun }. All four models exhibit shock revival over {approx}200 ms (leading to the possibility of explosion), driven by neutrino energy deposition. Hydrodynamic instabilities that impart substantial asymmetries to the shock aid these revivals, with convection appearing first in the 12 M{sub Sun} model and the standing accretion shock instability appearing first in the 25 M{sub Sun} model. Three of the models have developed pronounced prolate morphologies (the 20 M{sub Sun} model has remained approximately spherical). By 500 ms after bounce the mean shock radii in all four models exceed 3000 km and the diagnostic explosion energies are 0.33, 0.66, 0.65, and 0.70 Bethe (B = 10{sup 51} erg) for the 12, 15, 20, and 25 M{sub Sun} models, respectively, and are increasing. The three least massive of our models are already sufficiently energetic to completely unbind the envelopes of their progenitors (i.e., to explode), as evidenced by our best estimate of their explosion energies, which first become positive at 320, 380, and 440 ms after bounce. By 850 ms the 12 M{sub Sun} diagnostic explosion energy has saturated at 0.38 B, and our estimate for the final kinetic energy of the ejecta is {approx}0.3 B, which is comparable to observations for lower mass progenitors.

  8. Ab initio study of the linear and nonlinear optical properties of chalcopyrite CdGeAs{sub 2}

    SciTech Connect

    Yu You; Zhao Beijun; Zhu Shifu; Gao Tao; Hou Haijun; He Zhiyu

    2012-01-15

    We present an ab initio theoretical study of the electronic, linear and nonlinear optical properties of CdGeAs{sub 2} using a pseudopotential plane-wave method. Specifically, we evaluate the band structure, density of states, charge density, the dielectric function {epsilon}({omega}) and the second harmonic generation response susceptibility {chi}{sub 312}{sup (2)}(-2{omega};{omega},{omega}) over a large frequency range. As LDA underestimates the band gap, we have applied the GW approximation method to calculate the quasiparticle band structure and obtain an energy band gap in agreement with experiment. In this case the opening of the gap due to the GW correction can be used as scissor shift to calculate the linear and nonlinear optical properties. The intra- and inter-band contributions to the imaginary part of {chi}{sub 312}{sup (2)}(-2{omega};{omega},{omega}) are presented over a broad energy range. It is found that the small energy gap semiconductor CdGeAs{sub 2} has larger values of {epsilon}{sub 1}(0) and {chi}{sub 312}{sup (2)}(0) than other chalcopyrite structures. - Graphical abstract: Calculated total imaginary part of {chi}{sub 312}{sup (2)}(-2{omega};{omega},{omega}) spectra along with the intra-(2{omega})/(1{omega}) and inter-(2{omega})/(1{omega}) band contributions. Highlights: Black-Right-Pointing-Pointer We find that the charge density around the cation Cd of CdGeAs{sub 2} is spherical. Black-Right-Pointing-Pointer We do not have to rely on experimental gap to determine the self-energy. Black-Right-Pointing-Pointer It is the first time we have calculated the SHG susceptibility using pseudopotential plane-wave. Black-Right-Pointing-Pointer The SHG susceptibility beyond zero frequency was calculated.

  9. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

    SciTech Connect

    DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng; Wu, Xifan; Car, Roberto

    2014-08-28

    In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local van der Waals/dispersion (vdW) interactions, via a fully self-consistent density-dependent dispersion correction, and an approximate treatment of nuclear quantum effects, via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx and vdW as resulting from a large-scale AIMD simulation of (H{sub 2}O){sub 128} significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, S{sub OO}(Q), and corresponding oxygen-oxygen radial distribution function, g{sub OO}(r), that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment demonstrated herein originates from an increase in the relative population of water molecules in the interstitial region between the first and second coordination shells, a collective reorganization in the liquid phase which is facilitated by a weakening of the hydrogen bond strength by the use of a hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions. This increasingly more accurate description of the underlying hydrogen bond network in liquid water also yields higher-order correlation functions, such as the oxygen-oxygen-oxygen triplet angular distribution, P{sub OOO}(θ), and therefore the degree of local tetrahedrality, as well as electrostatic properties, such as the effective molecular dipole moment, that are in much better agreement with experiment.

  10. Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions

    SciTech Connect

    Legrain, F.; Manzhos, S.; Malyi, O. I.; Persson, C.

    2015-11-28

    We present a comparative ab initio study of Li, Na, and Mg storage in tin, including phononic effects and phase competition between α and β Sn. Mg doping at low concentration is found to stabilize the β phase. On the contrary, Li and Na doping is shown to reverse the stability of the phases at room temperature: Li/Na-doped α-Sn is more stable than Li/Na-doped β-Sn up to a temperature of around 380/400 K. This may rationalize the formation of α-Sn upon lithiation and delithiation of β-Sn anodes reported in experimental studies. The changes in phase stability with Li/Na/Mg doping are directly related to the intercalation energies of Li/Na/Mg in one phase versus the other: at 300 K, Li/Na is easier intercalated in α-Sn (−0.37/−0.08 eV) than in β-Sn (0.06/0.49 eV), while Mg intercalation energy is, although positive (i.e., unfavored intercalation), lower in β-Sn (0.53 eV) than in α-Sn (0.66 eV). The temperature effect is found to affect significantly the intercalation energy, by up to 0.13 eV at 300 K. Analysis of diffusion barriers shows that Li, Na, and Mg diffusion in β-Sn is anisotropic with migration barriers along the (001) direction (respectively, 0.01, 0.22, and 0.07 eV) significantly lower than those in α-Sn (respectively, 0.20, 0.52, and 0.40 eV)

  11. The development of explosions in axisymmetric ab initio core-collapse supernova simulations of 12–25 M⊙ stars

    DOE PAGES [OSTI]

    Bruenn, Stephen W.; Lentz, Eric J.; Hix, William Raphael; Mezzacappa, Anthony; Harris, James Austin; Messer, O. E. Bronson; Endeve, Eirik; Blondin, John M.; Chertkow, Merek Austin; Lingerfelt, Eric J.; et al

    2016-02-16

    We present four ab initio axisymmetric core-collapse supernova simulations initiated from 12, 15, 20, and 25 M⊙ zero-age main sequence progenitors. All of the simulations yield explosions and have been evolved for at least 1.2 s after core bounce and 1 s after material first becomes unbound. These simulations were computed with our Chimera code employing RbR spectral neutrino transport, special and general relativistic transport effects, and state-of-the-art neutrino interactions. Continuing the evolution beyond 1 s after core bounce allows the explosions to develop more fully and the processes involved in powering the explosions to become more clearly evident. Wemore » compute explosion energy estimates, including the negative gravitational binding energy of the stellar envelope outside the expanding shock, of 0.34, 0.88, 0.38, and 0.70 Bethe (B ≡ 1051 erg) and increasing at 0.03, 0.15, 0.19, and 0.52 BS–1, respectively, for the 12, 15, 20, and 25 M⊙ models at the endpoint of this report. We examine the growth of the explosion energy in our models through detailed analyses of the energy sources and flows. We discuss how the explosion energies may be subject to stochastic variations as exemplfied by the effect of the explosion geometry of the 20 M⊙ model in reducing its explosion energy. We compute the proto-neutron star masses and kick velocities. In conclusion, we compare our results for the explosion energies and ejected 56Ni masses against some observational standards despite the large error bars in both models and observations.« less

  12. Photoelectron Spectroscopy and Ab Initio Study of the Structure and Bonding in A17N- and A17N

    SciTech Connect

    Averkiev, Boris B.; Call, Seth; Boldyrev, Alexander I.; Wang, Leiming; Huang, Wei; Wang, Lai S.

    2008-03-06

    The electronic and geometrical structures of Al7N– are investigated using photoelectron spectroscopy and ab initio calculations. Photoelectron spectra of Al7N– have been obtained at three photon energies with seven resolved spectral features at 193 nm. The spectral features of Al7N– are relatively broad, in particular for the ground state transition, indicating a large geometrical change from the ground state of Al7N– to that of Al7N. The ground state vertical detachment energy is measured to be 2.71 eV, whereas only an upper limit of ~1.9 eV can be estimated for the ground state adiabatic detachment energy due to the broad detachment band. Global minimum searches for A7N– and Al7N are performed using several theoretical methods. Vertical electron detachment energies are calculated using three different methods for the lowest energy structure and compared with the experimental data. Excellent agreement is observed between the calculated results and the experimental data. The global minimum structure of Al7N– is found to possess C3v symmetry, which can be viewed as an Al atom capping a face of a N-centered Al6N octahedron. However, in the ground state of Al7N the capping Al atom pushes in to form a bond with the central N atom, significantly expanding the three neighboring Al atoms. Thus, even though Al7N still possesses C3v symmetry, it is better viewed as a N coordinated by seven Al atoms in a cage-like structure. The chemical bonding in Al7N– is discussed on the basis of molecular orbital and natural bond analyses.

  13. WISEP J004701.06+680352.1: AN INTERMEDIATE SURFACE GRAVITY, DUSTY BROWN DWARF IN THE AB DOR MOVING GROUP

    SciTech Connect

    Gizis, John E.; Allers, Katelyn N.; Liu, Michael C.; Harris, Hugh C.; Faherty, Jacqueline K.; Burgasser, Adam J.; Kirkpatrick, J. Davy

    2015-02-01

    We present spectroscopy, astrometry, and photometry of the brown dwarf WISEP J004701.06+680352.1 (W0047+68), an unusually red field L dwarf at a distance of 12.2 ± 0.4 pc. The three-dimensional space motion identifies it as a member of the AB Dor Moving Group, an identification supported by our classification of W0047+68 as intermediate surface gravity (INT-G) using the Allers and Liu near-infrared classification system. This moving group membership implies near-solar metallicity, age ∼100-125 Myr, M ≈ 0.018 M {sub ☉}, and log g ≈ 4.5; the thick condensate clouds needed to explain the infrared spectrum are, therefore, a result of surface gravity that is lower than that of ordinary field brown dwarfs. From the observed luminosity and evolutionary model radius, we find T {sub eff} ≈ 1300 K, a temperature normally associated with early T dwarfs. Thick clouds are also used to explain the spectral properties of directly imaged giant planets, and we discuss the successes and challenges for such substellar models in matching the observed optical and infrared spectra. W0047+68 shows that cloud thickness is more sensitive to intermediate surface gravity than in most models. We also present a trigonometric parallax of the dusty L6 dwarf 2MASS J21481628+4003593. It lies at 8.060 ± 0.036 parsecs; its astrometry is consistent with the view that it is older and metal-rich.

  14. Rotational study of the CH{sub 4}–CO complex: Millimeter-wave measurements and ab initio calculations

    SciTech Connect

    Surin, L. A.; Tarabukin, I. V.; Panfilov, V. A.; Schlemmer, S.; Kalugina, Y. N.; Faure, A.; Rist, C.; Avoird, A. van der

    2015-10-21

    The rotational spectrum of the van der Waals complex CH{sub 4}–CO has been measured with the intracavity OROTRON jet spectrometer in the frequency range of 110–145 GHz. Newly observed and assigned transitions belong to the K = 2–1 subband correlating with the rotationless j{sub CH4} = 0 ground state and the K = 2–1 and K = 0–1 subbands correlating with the j{sub CH4} = 2 excited state of free methane. The (approximate) quantum number K is the projection of the total angular momentum J on the intermolecular axis. The new data were analyzed together with the known millimeter-wave and microwave transitions in order to determine the molecular parameters of the CH{sub 4}–CO complex. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of CH{sub 4}–CO have been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations [CCSD(T)-F12a] and an augmented correlation-consistent triple zeta (aVTZ) basis set. The global minimum of the five-dimensional PES corresponds to an approximately T-shaped structure with the CH{sub 4} face closest to the CO subunit and binding energy D{sub e} = 177.82 cm{sup −1}. The bound rovibrational levels of the CH{sub 4}–CO complex were calculated for total angular momentum J = 0–6 on this intermolecular potential surface and compared with the experimental results. The calculated dissociation energies D{sub 0} are 91.32, 94.46, and 104.21 cm{sup −1} for A (j{sub CH4} = 0), F (j{sub CH4} = 1), and E (j{sub CH4} = 2) nuclear spin modifications of CH{sub 4}–CO, respectively.

  15. Convergent bacterial microbiotas in the fungal agricultural systems of insects

    DOE PAGES [OSTI]

    Aylward, Frank O.; Suen, Garret; Biedermann, Peter H. W.; Adams, Aaron S.; Scott, Jarrod J.; Malfatti, Stephanie A.; Glavina del Rio, Tijana; Tringe, Susannah G.; Poulsen, Michael; Raffa, Kenneth F.; et al

    2014-11-18

    The ability to cultivate food is an innovation that has produced some of the most successful ecological strategies on the planet. Although most well recognized in humans, where agriculture represents a defining feature of civilization, species of ants, beetles, and termites have also independently evolved symbioses with fungi that they cultivate for food. Despite occurring across divergent insect and fungal lineages, the fungivorous niches of these insects are remarkably similar, indicating convergent evolution toward this successful ecological strategy. Here, we characterize the microbiota of ants, beetles, and termites engaged in nutritional symbioses with fungi to define the bacterial groups associatedmore » with these prominent herbivores and forest pests. Using culture-independent techniques and the in silico reconstruction of 37 composite genomes of dominant community members, we demonstrate that different insect-fungal symbioses that collectively shape ecosystems worldwide have highly similar bacterial microbiotas comprised primarily of the genera Enterobacter, Rahnella, and Pseudomonas. Although these symbioses span three orders of insects and two phyla of fungi, we show that they are associated with bacteria sharing high whole-genome nucleotide identity. Due to the fine-scale correspondence of the bacterial microbiotas of insects engaged in fungal symbioses, our findings indicate that this represents an example of convergence of entire host-microbe complexes.« less

  16. Convergent bacterial microbiotas in the fungal agricultural systems of insects

    SciTech Connect

    Aylward, Frank O.; Suen, Garret; Biedermann, Peter H. W.; Adams, Aaron S.; Scott, Jarrod J.; Malfatti, Stephanie A.; Glavina del Rio, Tijana; Tringe, Susannah G.; Poulsen, Michael; Raffa, Kenneth F.; Klepzig, Kier D.; Currie, Cameron R.

    2014-11-18

    The ability to cultivate food is an innovation that has produced some of the most successful ecological strategies on the planet. Although most well recognized in humans, where agriculture represents a defining feature of civilization, species of ants, beetles, and termites have also independently evolved symbioses with fungi that they cultivate for food. Despite occurring across divergent insect and fungal lineages, the fungivorous niches of these insects are remarkably similar, indicating convergent evolution toward this successful ecological strategy. Here, we characterize the microbiota of ants, beetles, and termites engaged in nutritional symbioses with fungi to define the bacterial groups associated with these prominent herbivores and forest pests. Using culture-independent techniques and the in silico reconstruction of 37 composite genomes of dominant community members, we demonstrate that different insect-fungal symbioses that collectively shape ecosystems worldwide have highly similar bacterial microbiotas comprised primarily of the genera Enterobacter, Rahnella, and Pseudomonas. Although these symbioses span three orders of insects and two phyla of fungi, we show that they are associated with bacteria sharing high whole-genome nucleotide identity. Due to the fine-scale correspondence of the bacterial microbiotas of insects engaged in fungal symbioses, our findings indicate that this represents an example of convergence of entire host-microbe complexes.

  17. Analysis of Impacts on Prime or Unique Agricultural Lands in Implementing NEPA

    Energy.gov [DOE]

    This Council on Environmental Quality (CEQ) memorandum on Analysis of Impacts on Prime or Unique Agricultural Lands in Implementing the National Environmental Policy Act was developed in cooperation with the Department of Agriculture. It updates and supersedes CEQ's previous memorandum on this subject of August 1976.

  18. oganesian1_ab

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    SUPER H EAVY E LEMENTS Academician P rofessor Y uri O ganessian JJINR, D ubna, R ussian F ederationCyclotron I nstitute, T AMU Summary A s eries o f 5 l ectures i s d evoted t o o...

  19. abs_tamu.dvi

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    The thermal evolution of some thermodynamic properties of the nuclear surface like its thermody- namic potential energy, entropy and the symmetry free energy are examined for both ...

  20. abs.published.pdf

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

  1. abs.submitted.pdf

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

  2. abs_tamu.dvi

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Thermal properties of nuclear surface Debades Bandyopadhyay Astroparticle Physics and Cosmology Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata-700064, India Abstract The thermal evolution of some thermodynamic properties of the nuclear surface like its thermody- namic potential energy, entropy and the symmetry free energy are examined for both semi-infinite nuclear matter and finite nuclei. Three Skyrme interactions, namely, SkM, SLy4 and SK255 are used for the

  3. oganesian1_ab

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    SUPER H EAVY E LEMENTS Academician P rofessor Y uri O ganessian JJINR, D ubna, R ussian F ederation/Cyclotron I nstitute, T AMU Summary A s eries o f 5 l ectures i s d evoted t o o ne o f t he m ost f undamental p roblems o f m odern p hysics, n uclear chemistry and astrophysics - the problem of existence of hypothetical super heavy elements. Experimental s tudies o f t he p ast 1 5 y ears l ed t o a d iscovery o f s o---called " Island o f s tability" o f n eutron--- rich nuclei,

  4. Sustainable Agricultural Residue Removal for Bioenergy: A Spatially Comprehensive National Assessment

    SciTech Connect

    D. Muth, Jr.; K. M. Bryden; R. G. Nelson

    2013-02-01

    This study provides a spatially comprehensive assessment of sustainable agricultural residue removal potential across the United States. Earlier assessments determining the quantity of agricultural residue that could be sustainably removed for bioenergy production at the regional and national scale faced a number of computational limitations. These limitations included the number of environmental factors, the number of land management scenarios, and the spatial fidelity and spatial extent of the assessment. This study utilizes integrated multi-factor environmental process modeling and high fidelity land use datasets to perform a spatially comprehensive assessment of sustainably removable agricultural residues across the conterminous United States. Soil type represents the base spatial unit for this study and is modeled using a national soil survey database at the 10 100 m scale. Current crop rotation practices are identified by processing land cover data available from the USDA National Agricultural Statistics Service Cropland Data Layer database. Land management and residue removal scenarios are identified for each unique crop rotation and crop management zone. Estimates of county averages and state totals of sustainably available agricultural residues are provided. The results of the assessment show that in 2011 over 150 million metric tons of agricultural residues could have been sustainably removed across the United States. Projecting crop yields and land management practices to 2030, the assessment determines that over 207 million metric tons of agricultural residues will be able to be sustainably removed for bioenergy production at that time.

  5. Sustainable agricultural residue removal for bioenergy: A spatially comprehensive US national assessment

    SciTech Connect

    Muth, David J.; Bryden, Kenneth Mark; Nelson, R. G.

    2012-10-06

    This study provides a spatially comprehensive assessment of sustainable agricultural residue removal potential across the United States for bioenergy production. Earlier assessments determining the quantity of agricultural residue that could be sustainably removed for bioenergy production at the regional and national scale faced a number of computational limitations. These limitations included the number of environmental factors, the number of land management scenarios, and the spatial fidelity and spatial extent of the assessment. This study utilizes integrated multi-factor environmental process modeling and high fidelity land use datasets to perform the sustainable agricultural residue removal assessment. Soil type represents the base spatial unit for this study and is modeled using a national soil survey database at the 10100 m scale. Current crop rotation practices are identified by processing land cover data available from the USDA National Agricultural Statistics Service Cropland Data Layer database. Land management and residue removal scenarios are identified for each unique crop rotation and crop management zone. Estimates of county averages and state totals of sustainably available agricultural residues are provided. The results of the assessment show that in 2011 over 150 million metric tons of agricultural residues could have been sustainably removed across the United States. Projecting crop yields and land management practices to 2030, the assessment determines that over 207 million metric tons of agricultural residues will be able to be sustainably removed for bioenergy production at that time. This biomass resource has the potential for producing over 68 billion liters of cellulosic biofuels.

  6. The potential of wetlands for mitigating adverse effects of agricultural drainage

    SciTech Connect

    Silverman, G.S.

    1995-12-01

    Agricultural runoff has been clearly identified as a major contributor to the failure of much of the surface water in the United States to meet designated use objectives. Control of agricultural drainage is very problematic. The agriculture industry strongly resists mandated controls, and warns of potential catastrophic consequences in food shortages should production methods be altered. Yet concern grows over the long and short term impact of a variety of contaminants - particularly sediments, nutrients, and pesticides - released to our waters as part of normal agricultural practices. For quite some time, wetlands have been explored for their potential in treating sewage (from both municipal and private systems) and acid mine drainage. Much less work has been done looking at the potential for wetlands to treat agricultural drainage. yet, wetlands may offer tremendous potential for mitigating problems of agricultural runoff while offering farmers desirable (or at least acceptable) uses of marginal land. This paper has two objectives. First, the opportunities for wetlands to be used as agricultural drainage treatment facilities are described. Processes are identified which trap or degrade pollutants, with particular attention given to long-term environmental fate. Second, an experimental wetlands system recently developed in Northwest Ohio is used as an example of system implementation. Emphasis will be given to how the system was developed to optimize pollutant removal within the physical constraints of the site. Preliminary performance data with respect to water quality changes will also be presented.

  7. Final Environmental Impact Statement to construct and operate a facility to receive, store, and dispose of 11e.(2) byproduct material near Clive, Utah (Docket No. 40-8989)

    SciTech Connect

    Not Available

    1993-08-01

    A Final Environmental Impact Statement (FEIS) related to the licensing of Envirocare of Utah, Inc.`s proposed disposal facility in Tooele county, Utah (Docket No. 40-8989) for byproduct material as defined in Section 11e.(2) of the Atomic Energy Act, as amended, has been prepared by the Office of Nuclear Material Safety and Safeguards. This statement describes and evaluates the purpose of and need for the proposed action, the alternatives considered, and the environmental consequences of the proposed action. The NRC has concluded that the proposed action evaluated under the National Environmental Policy Act of 1969 (NEPA) and 10 CFR Part 51, is to permit the applicant to proceed with the project as described in this Statement.

  8. Energy Secretary Chu, Agriculture Secretary Vilsack Announce $6.3 million

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    for Biofuels Research | Department of Energy Chu, Agriculture Secretary Vilsack Announce $6.3 million for Biofuels Research Energy Secretary Chu, Agriculture Secretary Vilsack Announce $6.3 million for Biofuels Research July 22, 2009 - 12:00am Addthis Washington, DC - U.S. Department of Energy Secretary Steven Chu and U.S. Department of Agriculture Secretary Tom Vilsack announced today the joint selection of awards of up to $6.3 million towards fundamental genomics-enabled research leading

  9. Agriculture, greenhouse, wetland and other beneficial uses of geothermal fluids and heat

    SciTech Connect

    Schmitt, R.C.

    1981-04-05

    The status for related beneficial uses including agriculture, greenhousing, and geothermal wetlands is presented. Data published for the geothermal fluids found in areas of China have been examined and compared with the geothermal fluids used in the agriculture evaluations in the United States. This comparison indicates that the geothermal fluids found in parts of China are similar to those used in the US agriculture experiments. Greenhousing is addressed largely from the standpoint of hardware systems and technology being employed or being proposed in the United States.

  10. In-111 chelate conjugates of human transferrin (HTr) and mouse monoclonal anti human transferrin receptor antibody (. cap alpha. HTrR MoAb) for tumor imaging

    SciTech Connect

    Goodwin, D.A.; Meares, C.F.; Diamanti, C.I.; McCall, M.; McTigue, M.; Torti, F.; Martin, B.

    1984-01-01

    At least one of the major pathways of uptake of the commonly used tumor scanning agent Ga-67 is via the transferrin receptor. This suggested the use of stably radio-labeled HTr, and ..cap alpha..HTrR MoAb for tumor imaging in humans. HTr and mouse ..cap alpha..HTrR MoAb were alkylated with 1-(parabromacetamidobenzyl)-EDTA. The mM Alkylproteins, approx. =1 chelate/molecule were labeled with 1-3 mCi In-111 citrate pH/sub 5/ (Sp Act approx. = 100-300 Ci/m mole). Images were made 24 hours after 1 mCi IV and in some patients blood levels, urine excretion and digitized whole body scans were obtained at 1, 24,48 and 96 hours post injection. Ten patients with biopsy proven prostate cancer were studied with In-111 HTr, and four with In-111 ..cap alpha.. HTrR MoAb; all had positive mets on bone scan. In-111 HTr persisted in the circulation with a T1/2 of approx. = four days, approx. = 5%/day being excreted in the urine, to a total of approx. = 60% in 21 days. Nine of ten scans were false negative due to the high blood background. In-111 ..cap alpha..HTrR disappeared rapidly from the blood; with most in the bone marrow at 24 hours. ROI analysis of three patients showed whole body 94% at 24 hours, 89% at 48 hours, and 82% at 96 hours (T1/2 = 10.7 days); liver 19% at 1 hour, 25% at 24 hours, and 21% at 96 hours; spleen 3% at 1 hour, 8% at 24 hours, 7.3% at 48 hours, and 3% at 96 hours. The high bone marrow background allowed only a few of the bone mets seen as bone scan to be visualized. Other tumor types not located in bone may be more easily seen.

  11. Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort

    SciTech Connect

    Ribeiro, M.

    2015-06-21

    Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost.

  12. Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface

    DOE PAGES [OSTI]

    Hua -Gen Yu; Han, Huixian; Guo, Hua

    2016-03-29

    Vibrational energy levels of the ammonium cation (NH4+) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4+ and ND4+ exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm–1.

  13. Biogeochemistry of Metalliferous Peats: Sulfur Speciation and Depth Distributions of dsrAB Genes and Cd, Fe, Mn, S, and Zn in Soil Cores

    SciTech Connect

    Martinez,C.; Yanez, C.; Yoon, S.; Bruns, M.

    2007-01-01

    Spatial relationships between concentrations of Cd, Fe, Mn, S, and Zn and bacterial genes for dissimilatory sulfate reduction were studied in soils of the Manning peatland region in western New York. Peat cores were collected within a field exhibiting areas of Zn phytotoxicity, and pH and elemental concentrations were determined with depth. The oxidation states of S were estimated using S-XANES spectroscopy. Soil microbial community DNA was extracted from peat soils for ribosomal RNA intergenic spacer analysis (RISA) of diversity profiles with depth. To assess the presence of sulfate-reducing microorganisms (SRM), DNA extracts were also used as templates for PCR detection of dsrAB genes coding for dissimilatory (bi)sulfite reductase. Elemental distributions, S redox speciation, and detection of dsrAB genes varied with depth and water content. The pH of peat soils increased with depth. The highest concentrations of Zn, Cd, and S occurred at intermediate depths, whereas Mn concentrations were highest in the topmost peat layers. Iron showed a relatively uniform distribution with depth. Concentrations of redox sensitive elements, S and Mn, but not Fe, seemed to respond to variations in water content and indicated vertical redox stratification in peat cores where topmost peats were typically acidic and oxidizing and deeper peats were typically circumneutral and reducing. Even then, S-XANES analyses showed that surface peats contained >50% of the total S in reduced forms while deep peats contained generally <5% of the total S in oxidized forms. While bacterial RISA profiles of the peats were diverse, dsrAB gene detection followed redox stratification chemistry closely. For the most part, dsrAB genes were detected in deeper peats, where S accumulation was evident, while they were not detected in topmost peat layers where Mn accumulation indicated oxic conditions. Combined chemical, spectroscopic, and microbiological analyses indicated that prolonged exposure to dry

  14. Chapter 4- At the Farmgate: Agricultural Residues and Biomass Energy Crops

    Energy.gov [DOE]

    Breakout Session 1A: Assessing America's Biomass Potential (2016 Billion-Ton Report) Chapter 4 - At the Farmgate: Agricultural Residues and Biomass Energy Crops Maggie Davis, Associate, Climate Change Science Institute, Oak Ridge National Laboratory

  15. 2016 American Society of Agricultural and Biological Engineers Annual International Meeting

    Energy.gov [DOE]

    The American Society of Agricultural and Biological Engineers Annual International Meeting will be held in Orlando, Florida, from July 17–20, 2016. The meeting is a forum to expand awareness of current agricultural and biological engineering advances and innovations. Bioenergy Technologies Office Program Manager Alison Goss Eng will be presenting at the meeting, and Director Jonathan Male and Technology Managers Sam Tagore and Mark Elless will be in attendance.

  16. Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors 1. Influence of Basis Set on the Calculation of 31P Chemical Shifts

    SciTech Connect

    Alam, T.M.

    1998-09-01

    The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shitl and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock @IF) level. The addition of d polarization function on the phosphorous nucIei was found to have a major impact of the calculated chemical shi~ but diminished with increasing number of polarization fimctions. At least 2 d polarization fimctions are required for accurate calculations of the isotropic phosphorous chemical shift. The introduction of density fictional theory (DFT) techniques through tie use of hybrid B3LYP methods for the calculation of the phosphorous chemical shift tensor resulted in a poorer estimation of the NMR values, even though DFT techniques result in improved energy and force constant calculations. The convergence of the W parametem with increasing basis set complexity was also observed for the DFT calculations, but produced results with consistent large deviations from experiment. The use of a HF 6-31 l++G(242p) basis set represents a good compromise between accuracy of the simulation and the complexity of the calculation for future ab initio calculations of 31P NMR parameters in larger complexes.

  17. Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF{sub 6} molecules, X = S, Se, Te, Mo, and W

    SciTech Connect

    Ruud, Kenneth; Demissie, Taye B.; Institute of Physical Chemistry, Polish Academy of Sciences, 01-224 Warszawa, Kasprzaka 44 ; Jaszuński, Michał

    2014-05-21

    We present an analysis of the spin–rotation and absolute shielding constants of XF{sub 6} molecules (X = S, Se, Te, Mo, W) based on ab initio coupled cluster and four-component relativistic density-functional theory (DFT) calculations. The results show that the relativistic contributions to the spin–rotation and shielding constants are large both for the heavy elements as well as for the fluorine nuclei. In most cases, incorporating the computed relativistic corrections significantly improves the agreement between our results and the well-established experimental values for the isotropic spin–rotation constants and their anisotropic components. This suggests that also for the other molecules, for which accurate and reliable experimental data are not available, reliable values of spin–rotation and absolute shielding constants were determined combining ab initio and relativistic DFT calculations. For the heavy nuclei, the breakdown of the relationship between the spin–rotation constant and the paramagnetic contribution to the shielding constant, due to relativistic effects, causes a significant error in the total absolute shielding constants.

  18. Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems

    SciTech Connect

    Kishi, Ryohei; Fujii, Hiroaki; Minami, Takuya; Shigeta, Yasuteru; Nakano, Masayoshi

    2015-01-22

    In this study, we apply the ab initio molecular orbital - configuration interaction based quantum master equation (MOQME) approach to the calculation and analysis of the dynamic first hyperpolarizabilities (β) of asymmetric π-conjugated molecules. In this approach, we construct the excited state models by the ab initio configuration interaction singles method. Then, time evolutions of system reduced density matrix ρ(t) and system polarization p(t) are calculated by the QME approach. Dynamic β in the second harmonic generation is calculated based on the nonperturbative definition of nonlinear optical susceptibility, using the frequency domain system polarization p(ω). Spatial contributions of electrons to β are analyzed based on the dynamic hyperpolarizability density map, which visualizes the second-order response of charge density oscillating with a frequency of 2ω. We apply the present method to the calculation of the dynamic β of a series of donor/acceptor substituted polyene oligomers, and then discuss the applicability of the MOQME method to the calculation and analysis of dynamic NLO properties of molecular systems.

  19. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

    SciTech Connect

    Ivanov, Sergei D. Grant, Ian M.; Marx, Dominik

    2015-09-28

    With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently and thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure.

  20. A Zinc-Finger-Family Transcription Factor, AbVf19, Is Required for the Induction of a Gene Subset Important for Virulence in Alternaria brassicicola

    SciTech Connect

    Srivastava, Akhil; Ohm, Robin A.; Oxiles, Lindsay; Brooks, Fred; Lawrence, Christopher B.; Grigoriev, Igor V.; Cho, Yangrae

    2011-10-26

    Alternaria brassicicola is a successful saprophyte and necrotrophic plant pathogen with a broad host range within the family Brassicaceae. It produces secondary metabolites that marginally affect virulence. Cell wall degrading enzymes (CDWE) have been considered important for pathogenesis but none of them individually have been identified as significant virulence factors in A. brassicicola. In this study, knockout mutants of a gene, AbVf19, were created and produced considerably smaller lesions than the wild type on inoculated host plants. The presence of tandem zinc-finger domains in the predicted amino acid sequence and nuclear localization of AbVf19- reporter protein suggested that it was a transcription factor. Gene expression comparisons using RNA-seq identified 74 genes being downregulated in the mutant during a late stage of infection. Among the 74 downregulated genes, 28 were putative CWDE genes. These were hydrolytic enzyme genes that composed a small fraction of genes within each family of cellulases, pectinases, cutinases, and proteinases. The mutants grew slower than the wild type on an axenic medium with pectin as a major carbon source. This study demonstrated the existence and the importance of a transcription factor that regulates a suite of genes that are important for decomposing and utilizing plant material during the late stage of plant infection.

  1. The structural diversity of ABS{sub 3} compounds with d{sup 0} electronic configuration for the B-cation

    SciTech Connect

    Brehm, John A. Bennett, Joseph W.; Schoenberg, Michael Rutenberg; Grinberg, Ilya; Rappe, Andrew M.

    2014-06-14

    We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS{sub 3} (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d{sup 0} electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS{sub 6} octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map created from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall.

  2. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH{sub 2}{sup +}

    SciTech Connect

    Li, Y. Q.; Zhang, P. Y.; Han, K. L.

    2015-03-28

    A global many-body expansion potential energy surface is reported for the electronic ground state of CH{sub 2}{sup +} by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH{sup +}(X{sup 1}Σ{sup +})+H({sup 2}S)→C{sup +}({sup 2}P)+H{sub 2}(X{sup 1}Σ{sub g}{sup +}) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C{sup +}/H containing systems.

  3. Opportunities for Demand Response in California Agricultural Irrigation: A Scoping Study

    SciTech Connect

    Marks, Gary; Wilcox, Edmund; Olsen, Daniel; Goli, Sasank

    2013-01-02

    California agricultural irrigation consumes more than ten billion kilowatt hours of electricity annually and has significant potential for contributing to a reduction of stress on the grid through demand response, permanent load shifting, and energy efficiency measures. To understand this potential, a scoping study was initiated for the purpose of determining the associated opportunities, potential, and adoption challenges in California agricultural irrigation. The primary research for this study was conducted in two ways. First, data was gathered and parsed from published sources that shed light on where the best opportunities for load shifting and demand response lie within the agricultural irrigation sector. Secondly, a small limited survey was conducted as informal face-to-face interviews with several different California growers to get an idea of their ability and willingness to participate in permanent load shifting and/or demand response programs. Analysis of the data obtained from published sources and the survey reveal demand response and permanent load shifting opportunities by growing region, irrigation source, irrigation method, grower size, and utility coverage. The study examines some solutions for demand response and permanent load shifting in agricultural irrigation, which include adequate irrigation system capacity, automatic controls, variable frequency drives, and the contribution from energy efficiency measures. The study further examines the potential and challenges for grower acceptance of demand response and permanent load shifting in California agricultural irrigation. As part of the examination, the study considers to what extent permanent load shifting, which is already somewhat accepted within the agricultural sector, mitigates the need or benefit of demand response for agricultural irrigation. Recommendations for further study include studies on how to gain grower acceptance of demand response as well as other related studies such as

  4. Beyond climate-smart agriculture: toward safe operating spaces for global food systems

    SciTech Connect

    Gulledge, Jay; Neufeldt, Heinrich; Jahn, Margaret M; Lezaks, David P; Meinke, Jan H; Scholes, Robert J

    2013-01-01

    Agriculture is considered to be climate-smart when it contributes to increasing food security, adaptation and mitigation in a sustainable way. This new concept now dominates current discussions in agricultural development because of its capacity to unite the agendas of the agriculture, development and climate change communities under one brand. In this opinion piece authored by scientists from a variety of international agricultural and climate research communities, we argue that the concept needs to be evaluated critically because the relationship between the three dimensions is poorly understood, such that practically any improved agricultural practice can be considered climate-smart. This lack of clarity may have contributed to the broad appeal of the concept. From the understanding that we must hold ourselves accountable to demonstrably better meet human needs in the short and long term within foreseeable local and planetary limits, we develop a conceptualization of climate-smart agriculture as agriculture that can be shown to bring us closer to safe operating spaces for agricultural and food systems across spatial and temporal scales. Improvements in the management of agricultural systems that bring us significantly closer to safe operating spaces will require transformations in governance and use of our natural resources, underpinned by enabling political, social and economic conditions beyond incremental changes. Establishing scientifically credible indicators and metrics of long-term safe operating spaces in the context of a changing climate and growing social-ecological challenges is critical to creating the societal demand and political will required to motivate deep transformations. Answering questions on how the needed transformational change can be achieved will require actively setting and testing hypotheses to refine and characterize our concepts of safer spaces for social-ecological systems across scales. This effort will demand prioritizing key

  5. Using landscape typologies to model socioecological systems: Application to agriculture of the United States Gulf Coast

    DOE PAGES [OSTI]

    Preston, Benjamin L.; King, Anthony Wayne; Mei, Rui; Nair, Sujithkumar Surendran

    2016-02-11

    Agricultural enterprises are vulnerable to the effects of climate variability and change. Improved understanding of the determinants of vulnerability and adaptive capacity in agricultural systems is important for projecting and managing future climate risk. At present, three analytical tools dominate methodological approaches to understanding agroecological vulnerability to climate: process-based crop models, empirical crop models, and integrated assessment models. A common weakness of these approaches is their limited treatment of socio-economic conditions and human agency in modeling agroecological processes and outcomes. This study proposes a framework that uses spatial cluster analysis to generate regional socioecological typologies that capture geographic variance inmore » regional agricultural production and enable attribution of that variance to climatic, topographic, edaphic, and socioeconomic components. This framework was applied to historical corn production (1986-2010) in the U.S. Gulf of Mexico region as a testbed. The results demonstrate that regional socioeconomic heterogeneity is an important driving force in human dominated ecosystems, which we hypothesize, is a function of the link between socioeconomic conditions and the adaptive capacity of agricultural systems. Meaningful representation of future agricultural responses to climate variability and change is contingent upon understanding interactions among biophysical conditions, socioeconomic conditions, and human agency their incorporation in predictive models.« less

  6. Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

    SciTech Connect

    Li, Zi; Li, Chuanying; Wang, Cong; Zhang, Ping; Kang, Wei

    2015-11-15

    Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained.

  7. Study of the thermodynamic properties of CeO{sub 2} from ab initio calculations: The effect of phonon-phonon interaction

    SciTech Connect

    Niu, Zhen-Wei; Zeng, Zhao-Yi; Hu, Cui-E; Cai, Ling-Cang; Chen, Xiang-Rong

    2015-01-07

    The thermodynamic properties of CeO{sub 2} have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.

  8. Dynamical correlation effects on photoisomerization: Ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base

    DOE PAGES [OSTI]

    Liu, Lihong; Liu, Jian; Martinez, Todd J.

    2015-12-17

    Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerizationmore » are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.« less

  9. Energy Department Joins Agriculture and Navy in the Fight for Clean Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Transportation | Department of Energy Joins Agriculture and Navy in the Fight for Clean Energy Transportation Energy Department Joins Agriculture and Navy in the Fight for Clean Energy Transportation October 2, 2014 - 2:50pm Addthis DOE, USDA, and Navy are working with private industry to produce advanced drop-in biofuels that can be used by the Department of Defense and the private transportation sector. | Photo courtesy of U.S. Navy. DOE, USDA, and Navy are working with private industry to

  10. Overview of fuel alcohol from agricultural crops with emphasis on the Tennessee Valley. Bulletin Y-171

    SciTech Connect

    Roetheli, J.C.; Pile, R.S.; Young, H.C.

    1982-02-01

    An overview is presented of the factors and concerns associated with producing fuel alcohol from agricultural crops. Areas covered include: an assessment of energy used in agriculture; a categorization of grain crop production, land suitable for energy crop production, and livestock production in the 201-county TVA region; a summary of technical and economic information on fuel alcohol production; a discussion of acreages required to produce fuel for benchmark farms in the Tennessee Valley and possible erosion impacts; and a discussion of other pertinent advantages and disadvantages of fuel alcohol production from crops.

  11. GCAM 3.0 Agriculture and Land Use: Data Sources and Methods

    SciTech Connect

    Kyle, G. Page; Luckow, Patrick; Calvin, Katherine V.; Emanuel, William R.; Nathan, Mayda; Zhou, Yuyu

    2011-12-12

    This report presents the data processing methods used in the GCAM 3.0 agriculture and land use component, starting from all source data used, and detailing all calculations and assumptions made in generating the model inputs. The report starts with a brief introduction to modeling of agriculture and land use in GCAM 3.0, and then provides documentation of the data and methods used for generating the base-year dataset and future scenario parameters assumed in the model input files. Specifically, the report addresses primary commodity production, secondary (animal) commodity production, disposition of commodities, land allocation, land carbon contents, and land values.

  12. RESOLVED NEAR-INFRARED SPECTROSCOPY OF WISE J104915.57-531906.1AB: A FLUX-REVERSAL BINARY AT THE L DWARF/T DWARF TRANSITION

    SciTech Connect

    Burgasser, Adam J.; Sheppard, Scott S.; Luhman, K. L.

    2013-08-01

    We report resolved near-infrared spectroscopy and photometry of the recently identified brown dwarf binary WISE J104915.57-531906.1AB, located 2.02 {+-} 0.15 pc from the Sun. Low-resolution spectral data from Magellan/FIRE and IRTF/SpeX reveal strong H{sub 2}O and CO absorption features in the spectra of both components, while the secondary also exhibits weak CH{sub 4} absorption at 1.6 {mu}m and 2.2 {mu}m. Spectral indices and comparison to low-resolution spectral standards indicate component types of L7.5 and T0.5 {+-} 1, the former consistent with the optical classification of the primary. Both sources also have unusually red spectral energy distributions for their spectral types, which we attribute to enhanced condensate opacity (thick clouds). Relative photometry reveals a flux reversal between the J and K bands, with the T dwarf component being brighter in the 0.95-1.3 {mu}m region ({Delta}J = -0.31 {+-} 0.05). As with other L/T transition binaries, this reversal likely reflects the depletion of condensate opacity in the T dwarf, with the contrast enhanced by the thick clouds present in the photosphere of the L dwarf primary. The 1 {mu}m flux from the T dwarf most likely emerges from gaps in its cloud layer, as suggested by the significant optical variability detected from this source by Gillon et al. Component mass measurements of the WISE J1049-5319AB system through astrometric and component radial velocity monitoring may resolve the current debate as to whether the loss of photospheric condensate clouds at the L dwarf/T dwarf boundary is a slow or rapid process, a conceivable endeavor given its proximity, brightness, small separation (3.1 {+-} 0.3 AU), and reasonable orbital period (20-30 yr)

  13. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba)

    DOE PAGES [OSTI]

    Fang, C.  M.; Biswas, Koushik

    2015-07-22

    Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB2I5:Eu2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa2I5:Eu2+ and KSr2I5:Eu2+, are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB2I5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer themore »B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa2I5. We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABaVIIISrVIII5:Eu as scintillators having enhanced homogeneity and electronic properties.« less

  14. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba)

    DOE PAGES [OSTI]

    Fang, C.  M.; Biswas, Koushik

    2015-07-22

    Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB2I5:Eu2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa2I5:Eu2+ and KSr2I5:Eu2+, are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB2I5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer themore » B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa2I5. We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABaVIIISrVIII5:Eu as scintillators having enhanced homogeneity and electronic properties.« less

  15. Agriculture and Climate Change in Global Scenarios: Why Don't the Models Agree

    SciTech Connect

    Nelson, Gerald; van der Mensbrugghe, Dominique; Ahammad, Helal; Blanc, Elodie; Calvin, Katherine V.; Hasegawa, Tomoko; Havlik, Petr; Heyhoe, Edwina; Kyle, G. Page; Lotze-Campen, Hermann; von Lampe, Martin; Mason d'Croz, Daniel; van Meijl, Hans; Mueller, C.; Reilly, J. M.; Robertson, Richard; Sands, Ronald; Schmitz, Christoph; Tabeau, Andrzej; Takahashi, Kiyoshi; Valin, Hugo; Willenbockel, Dirk

    2014-01-01

    Agriculture is unique among economic sectors in the nature of impacts from climate change. The production activity that transforms inputs into agricultural outputs makes direct use of weather inputs. Previous studies of the impacts of climate change on agriculture have reported substantial differences in outcomes of key variables such as prices, production, and trade. These divergent outcomes arise from differences in model inputs and model specification. The goal of this paper is to review climate change results and underlying determinants from a model comparison exercise with 10 of the leading global economic models that include significant representation of agriculture. By providing common productivity drivers that include climate change effects, differences in model outcomes are reduced. All models show higher prices in 2050 because of negative productivity shocks from climate change. The magnitude of the price increases, and the adaptation responses, differ significantly across the various models. Substantial differences exist in the structural parameters affecting demand, area, and yield, and should be a topic for future research.

  16. The contribution of future agricultural trends in the US Midwest to global climate change mitigation

    SciTech Connect

    Thomson, Allison M.; Kyle, G. Page; Zhang, Xuesong; Bandaru, Varaprasad; West, Tristram O.; Wise, Marshall A.; Izaurralde, Roberto C.; Calvin, Katherine V.

    2014-01-19

    Land use change is a complex response to changing environmental and socioeconomic systems. Historical drivers of land use change include changes in the natural resource availability of a region, changes in economic conditions for production of certain products and changing policies. Most recently, introduction of policy incentives for biofuel production have influenced land use change in the US Midwest, leading to concerns that bioenergy production systems may compete with food production and land conservation. Here we explore how land use may be impacted by future climate mitigation measures by nesting a high resolution agricultural model (EPIC – Environmental Policy Indicator Climate) for the US Midwest within a global integrated assessment model (GCAM – Global Change Assessment Model). This approach is designed to provide greater spatial resolution and detailed agricultural practice information by focusing on the climate mitigation potential of agriculture and land use in a specific region, while retaining the global economic context necessary to understand the far ranging effects of climate mitigation targets. We find that until the simulated carbon prices are very high, the US Midwest has a comparative advantage in producing traditional food and feed crops over bioenergy crops. Overall, the model responds to multiple pressures by adopting a mix of future responses. We also find that the GCAM model is capable of simulations at multiple spatial scales and agricultural technology resolution, which provides the capability to examine regional response to global policy and economic conditions in the context of climate mitigation.

  17. Climate change impacts on US agriculture and forestry: benefits of global climate stabilization

    SciTech Connect

    Beach, Robert H.; Cai, Yongxia; Thomson, Allison M.; Zhang, Xuesong; Jones, Russ; McCarl, Bruce A.; Crimmins, Allison; Martinich, Jeremy; Cole, Jefferson; Ohrel, Sara; DeAngelo, B. J.; McFarland, Jim; Strzepek, K.; Boehlert, Brent

    2015-09-01

    Increasing atmospheric carbon dioxide levels, higher temperatures, altered precipitation patterns, and other climate change impacts have already begun to affect US agriculture and forestry, with impacts expected to become more substantial in the future. There have been numerous studies of climate change impacts on agriculture or forestry, but relatively little research examining the long-term net impacts of a stabilization scenario relative to a case with unabated climate change. We provide an analysis of the potential benefits of global climate change mitigation for US agriculture and forestry through 2100, accounting for landowner decisions regarding land use, crop mix, and management practices. The analytic approach involves a combination of climate models, a crop process model (EPIC), a dynamic vegetation model used for forests (MC1), and an economic model of the US forestry and agricultural sector (FASOM-GHG). We find substantial impacts on productivity, commodity markets, and consumer and producer welfare for the stabilization scenario relative to unabated climate change, though the magnitude and direction of impacts vary across regions and commodities. Although there is variability in welfare impacts across climate simulations, we find positive net benefits from stabilization in all cases, with cumulative impacts ranging from $32.7 billion to $54.5 billion over the period 2015-2100. Our estimates contribute to the literature on potential benefits of GHG mitigation and can help inform policy decisions weighing alternative mitigation and adaptation actions.

  18. Second biomass conference of the Americas: Energy, environment, agriculture, and industry. Proceedings

    SciTech Connect

    1995-01-01

    This volume provides the proceedings for the Second Biomass Conference of the Americas: Energy, Environment, Agriculture, and Industry which was held August 21-24, 1995. The volume contains copies of full papers as provided by the researchers. Individual papers were separately indexed and abstracted for the database.

  19. The Agricultural Policy/Environmental Extender (Apex) Model: An Emerging Tool for Landscape and Watershed Environmental Analyses

    SciTech Connect

    Gassman, Philip W.; Williams, Jimmy R.; Wang, Xiuying; Saleh, Ali; Osei, Edward; Hauck, Larry; Izaurralde, Roberto C.; Flowers, Joan

    2010-06-01

    The Agricultural Policy Environmental eXtender (APEX) model was developed by the Blacklands Research and Extension Center in Temple, Texas. APEX is a flexible and dynamic tool that is capable of simulating a wide array of management practices, cropping systems, and other land uses across a broad range of agricultural landscapes, including whole farms and small watersheds.

  20. In search of the X{sub 2}BO and X{sub 2}BS (X = H, F) free radicals: Ab initio studies of their spectroscopic signatures

    SciTech Connect

    Clouthier, Dennis J.

    2014-12-28

    The F{sub 2}BO free radical is a known, although little studied, species but similar X{sub 2}BY (X = H, D, F; Y = O, S) molecules are largely unknown. High level ab initio methods have been used to predict the molecular structures, vibrational frequencies (in cm{sup −1}), and relative energies of the ground and first two excited electronic states of these free radicals, as an aid to their eventual spectroscopic identification. The chosen theoretical methods and basis sets were tested on F{sub 2}BO and found to give good agreement with the known experimental quantities. In particular, complete basis set extrapolations of coupled-cluster single and doubles with perturbative triple excitations/aug-cc-pVXZ (X = 3, 4, 5) energies gave excellent electronic term values, due to small changes in geometry between states and the lack of significant multireference character in the wavefunctions. The radicals are found to have planar C{sub 2v} geometries in the X{sup ~2}B{sub 2} ground state, the low-lying A{sup ~2}B{sub 1} first excited state, and the higher B{sup ~2}A{sub 1} state. Some of these radicals have very small ground state dipole moments hindering microwave measurements. Infrared studies in matrices or in the gas phase may be possible although the fundamentals of H{sub 2}BO and H{sub 2}BS are quite weak. The most promising method of identifying these species in the gas phase appears to be absorption or laser-induced fluorescence spectroscopy through the allowed B{sup ~}-X{sup ~} transitions which occur in the visible-near UV region of the electromagnetic spectrum. The ab initio results have been used to calculate the Franck-Condon profiles of the absorption and emission spectra, and the rotational structure of the B{sup ~}-X{sup ~}0{sub 0}{sup 0} bands has been simulated. The calculated single vibronic level emission spectra provide a unique, readily recognizable fingerprint of each particular radical, facilitating the experimental identification of new X{sub 2}BY