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Sample records for disciplines chemical dynamics

  1. Chemical Dynamics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical 'Sponges' Could Make Chemo Safer Chemical 'Sponges' Could Make Chemo Safer July 8, 2016 - 4:22pm Addthis A sample of a polymer-based membrane material created at Berkeley Lab. It’s designed to soak up cancer drugs and limit their side effects. | Photo by Roy Kaltschmidt, Berkeley Lab. A sample of a polymer-based membrane material created at Berkeley Lab. It's designed to soak up cancer drugs and limit their side effects. | Photo by Roy Kaltschmidt, Berkeley Lab. Glenn Roberts Jr.

  2. Gas-phase chemical dynamics

    SciTech Connect (OSTI)

    Weston, R.E. Jr.; Sears, T.J.; Preses, J.M.

    1993-12-01

    Research in this program is directed towards the spectroscopy of small free radicals and reactive molecules and the state-to-state dynamics of gas phase collision, energy transfer, and photodissociation phenomena. Work on several systems is summarized here.

  3. Chemical Imaging and Dynamical Studies of Reactivity and Emergent...

    Office of Scientific and Technical Information (OSTI)

    Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior in Complex ... Title: Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior in ...

  4. Chemical structure and dynamics: Annual report 1996

    SciTech Connect (OSTI)

    Colson, S.D.; McDowell, R.S.

    1997-03-01

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species.

  5. Chemical structure and dynamics. Annual report 1995

    SciTech Connect (OSTI)

    Colson, S.D.; McDowell, R.S.

    1996-05-01

    The Chemical Structure and Dynamics program is a major component of Pacific Northwest National Laboratory`s Environmental Molecular Sciences Laboratory (EMSL), providing a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for the characterization of waste tanks and pollutant distributions, and for detection and monitoring of trace atmospheric species.

  6. ITP Chemicals: Technology Roadmap for Computational Fluid Dynamics...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Fluid Dynamics, January 1999 ITP Chemicals: Technology Roadmap for Computational Fluid Dynamics, January 1999 cfdroadmap.pdf (323.09 KB) More Documents & Publications 3-D ...

  7. Annual Report 1998: Chemical Structure and Dynamics

    SciTech Connect (OSTI)

    SD Colson; RS McDowell

    1999-05-10

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Labo- ratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of- the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interracial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in envi- ronmental chemistry and in nuclear waste proc- essing and storage; and (3) developing state-of- the-art analytical methods for characterizing com- plex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. Our program aims at achieving a quantitative understanding of chemical reactions at interfaces and, more generally, in condensed media, compa- rable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for pre- dicting macroscopic chemical behavior in con- densed and heterogeneous media, which will add significantly to the value of field-scale envi- ronmental models, predictions of short- and long- term nuclear waste storage stabilities, and other areas related to the primary missions of the U.S. Department of Energy (DOE).

  8. Chemical structure and dynamics. Annual report 1994

    SciTech Connect (OSTI)

    Colson, S.D.

    1995-07-01

    The Chemical Structure and Dynamics program was organized as a major component of Pacific Northwest Laboratory`s Environmental and Molecular Sciences Laboratory (EMSL), a state-of-the-art collaborative facility for studies of chemical structure and dynamics. Our program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces, and (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage. This research effort was initiated in 1989 and will continue to evolve over the next few years into a program of rigorous studies of fundamental molecular processes in model systems, such as well-characterized surfaces, single-component solutions, clusters, and biological molecules; and studies of complex systems found in the environment (multispecies, multiphase solutions; solid/liquid, liquid/liquid, and gas/surface interfaces; colloidal dispersions; ultrafine aerosols; and functioning biological systems). The success of this program will result in the achievement of a quantitative understanding of chemical reactions at interfaces, and more generally in condensed media, that is comparable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for predictions of macroscopic chemical behavior in condensed and heterogeneous media, adding significantly to the value of field-scale environmental models, the prediction of short- and long-term nuclear waste storage stabilities, and other problems related to the primary missions of the DOE.

  9. Theoretical studies of chemical reaction dynamics

    SciTech Connect (OSTI)

    Schatz, G.C.

    1993-12-01

    This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

  10. Quantum dynamics of fast chemical reactions

    SciTech Connect (OSTI)

    Light, J.C.

    1993-12-01

    The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.

  11. Chemical Dynamics, Molecular Energetics, and Kinetics at the Synchrotron

    SciTech Connect (OSTI)

    Leone, Stephen R.; Ahmed, Musahid; Wilson, Kevin R.

    2010-03-14

    Scientists at the Chemical Dynamics Beamline of the Advanced Light Source in Berkeley are continuously reinventing synchrotron investigations of physical chemistry and chemical physics with vacuum ultraviolet light. One of the unique aspects of a synchrotron for chemical physics research is the widely tunable vacuum ultraviolet light that permits threshold ionization of large molecules with minimal fragmentation. This provides novel opportunities to assess molecular energetics and reaction mechanisms, even beyond simple gas phase molecules. In this perspective, significant new directions utilizing the capabilities at the Chemical Dynamics Beamline are presented, along with an outlook for future synchrotron and free electron laser science in chemical dynamics. Among the established and emerging fields of investigations are cluster and biological molecule spectroscopy and structure, combustion flame chemistry mechanisms, radical kinetics and product isomer dynamics, aerosol heterogeneous chemistry, planetary and interstellar chemistry, and secondary neutral ion-beam desorption imaging of biological matter and materials chemistry.

  12. Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

    SciTech Connect (OSTI)

    Gray, S.K.

    1993-12-01

    A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

  13. Administering Work Force Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2015-05-14

    The order provides requirements and responsibilities for administering work force discipline and corrective actions. Supersedes DOE O 3750.1.

  14. Administering Workforce Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2014-10-27

    To provide requirements and responsibilities for administering workforce discipline that includes disciplinary, adverse, and alternative corrective actions in the Department of Energy (DOE).

  15. Analysis of forward and inverse problems in chemical dynamics and spectroscopy

    SciTech Connect (OSTI)

    Rabitz, H.

    1993-12-01

    The overall scope of this research concerns the development and application of forward and inverse analysis tools for problems in chemical dynamics and chemical kinetics. The chemical dynamics work is specifically associated with relating features in potential surfaces and resultant dynamical behavior. The analogous inverse research aims to provide stable algorithms for extracting potential surfaces from laboratory data. In the case of chemical kinetics, the focus is on the development of systematic means to reduce the complexity of chemical kinetic models. Recent progress in these directions is summarized below.

  16. Work Force Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1983-03-23

    The order provides guidance and procedures and states responsibilities for maintaining work force discipline in DOE. Chg 1, dated 3-11-85; Chg 2, dated 1-6-86; Chg 3, dated 3-21-89; Chg 4, dated 8-2-90; Chg 5, dated 3-9-92; Chg 6, dated 8-21-92, cancels Chg 5.

  17. ITP Chemicals: Technology Roadmap for Computational Fluid Dynamics, January 1999

    Office of Energy Efficiency and Renewable Energy (EERE)

    As the 21st century approaches, the chemical industry faces considerable economic, environmental and societal challenges. CFD can assist the design and optimization of new and existing processes and products.

  18. Crossed Molecular Beam Studies and Dynamics of Decomposition of Chemically Activated Radicals

    DOE R&D Accomplishments [OSTI]

    Lee, Y. T.

    1973-09-01

    The power of the crossed molecular beams method in the investigation of the dynamics of chemical reactions lies mainly in the direct observation of the consequences of single collisions of well controlled reactant molecules. The primary experimental observations which provide information on reaction dynamics are the measurements of angular and velocity distributions of reaction products.

  19. Chemical Dynamics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing ... Heavy Duty Fuels DISI Combustion HCCISCCI Fundamentals Spray Combustion Modeling ...

  20. ORIGIN OF CHEMICAL AND DYNAMICAL PROPERTIES OF THE GALACTIC THICK DISK

    SciTech Connect (OSTI)

    Bekki, Kenji [ICRAR, M468, University of Western Australia, Crawley, Western Australia, 6009 (Australia); Tsujimoto, Takuji [National Astronomical Observatory, Mitaka-shi, Tokyo 181-8588 (Japan)

    2011-09-01

    We adopt a scenario in which the Galactic thick disk was formed by minor merging between the first generation of the Galactic thin disk (FGTD) and a dwarf galaxy about {approx}9 Gyr ago and thereby investigate chemical and dynamical properties of the Galactic thick disk. In this scenario, the dynamical properties of the thick disk have long been influenced both by the mass growth of the second generation of the Galactic thin disk (i.e., the present thin disk) and by its non-axisymmetric structures. On the other hand, the early star formation history and chemical evolution of the thin disk was influenced by the remaining gas of the thick disk. Based on N-body simulations and chemical evolution models, we investigate the radial metallicity gradient, structural and kinematical properties, and detailed chemical abundance patterns of the thick disk. Our numerical simulations show that the ancient minor merger event can significantly flatten the original radial metallicity gradient of the FGTD, in particular, in the outer part, and also can be responsible for migration of inner metal-rich stars into the outer part (R > 10 kpc). The simulations show that the central region of the thick disk can develop a bar due to dynamical effects of a separate bar in the thin disk. Whether or not rotational velocities (V{sub {phi}}) can correlate with metallicities ([Fe/H]) for the simulated thick disks depends on the initial metallicity gradients of the FGTDs. The simulated orbital eccentricity distributions in the thick disk for models with higher mass ratios ({approx}0.2) and lower orbital eccentricities ({approx}0.5) of minor mergers are in good agreement with the corresponding observations. The simulated V{sub {phi}}-|z| relation of the thick disk in models with low orbital inclination angles of mergers are also in good agreement with the latest observational results. The vertical metallicity gradient of the simulated thick disk is rather flat or very weakly negative in the solar

  1. Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

    SciTech Connect (OSTI)

    Dumpala, Santoshrupa; Broderick, Scott R.; Rajan, Krishna; Khalilov, Umedjon; Neyts, Erik C.; Duin, Adri C. T. van; Provine, J; Howe, Roger T.

    2015-01-05

    In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO{sub 2} and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.

  2. A Molecular Dynamics Study of Chemical Reactions of Solid Pentaerythritol Tetranitrate at Extreme Conditions

    SciTech Connect (OSTI)

    Wu, C J; Manaa, M R; Fried, L E

    2006-05-30

    We have carried out density functional based tight binding (DFTB) molecular dynamics (MD) simulation to study energetic reactions of solid Pentaerythritol Tetranitrate (PETN) at conditions approximating the Chapman-Jouguet (CJ) detonation state. We found that the initial decomposition of PETN molecular solid is characterized by uni-molecular dissociation of the NO{sub 2}groups. Interestingly, energy release from this powerful high explosive was found to proceed in several stages. The large portion of early stage energy release was found to be associated with the formation of H{sub 2}O molecules within a few picoseconds of reaction. It took nearly four times as long for majority of CO{sub 2} products to form, accompanied by a slow oscillatory conversion between CO and CO{sub 2}. The production of N{sub 2} starts after NO{sub 2} loses its oxygen atoms to hydrogen or carbon atoms to form H{sub 2}O or CO. We identified many intermediate species that emerge and contribute to reaction kinetics, and compared our simulation with a thermo-chemical equilibrium calculation. In addition, a detailed chemical kinetics of formation of H{sub 2}O, CO, and CO{sub 2} were developed. Rate constants of formations of H{sub 2}O, CO{sub 2} and N{sub 2} were reported.

  3. Coupled molecular dynamics-Monte Carlo model to study the role of chemical processes during laser ablation of polymeric materials

    SciTech Connect (OSTI)

    Prasad, Manish; Conforti, Patrick F.; Garrison, Barbara J.

    2007-08-28

    The coarse grained chemical reaction model is enhanced to build a molecular dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based reaction scheme. The MC scheme utilizes predetermined reaction chemistry, energetics, and rate kinetics of materials to incorporate chemical reactions occurring in a substrate into the MD simulation. The kinetics information is utilized to set the probabilities for the types of reactions to perform based on radical survival times and reaction rates. Implementing a reaction involves changing the reactants species types which alters their interaction potentials and thus produces the required energy change. We discuss the application of this method to study the initiation of ultraviolet laser ablation in poly(methyl methacrylate). The use of this scheme enables the modeling of all possible photoexcitation pathways in the polymer. It also permits a direct study of the role of thermal, mechanical, and chemical processes that can set off ablation. We demonstrate that the role of laser induced heating, thermomechanical stresses, pressure wave formation and relaxation, and thermochemical decomposition of the polymer substrate can be investigated directly by suitably choosing the potential energy and chemical reaction energy landscape. The results highlight the usefulness of such a modeling approach by showing that various processes in polymer ablation are intricately linked leading to the transformation of the substrate and its ejection. The method, in principle, can be utilized to study systems where chemical reactions are expected to play a dominant role or interact strongly with other physical processes.

  4. Computational fluid dynamics modeling of chemical looping combustion process with calcium sulphate oxygen carrier - article no. A19

    SciTech Connect (OSTI)

    Baosheng Jin; Rui Xiao; Zhongyi Deng; Qilei Song

    2009-07-01

    To concentrate CO{sub 2} in combustion processes by efficient and energy-saving ways is a first and very important step for its sequestration. Chemical looping combustion (CLC) could easily achieve this goal. A chemical-looping combustion system consists of a fuel reactor and an air reactor. Two reactors in the form of interconnected fluidized beds are used in the process: (1) a fuel reactor where the oxygen carrier is reduced by reaction with the fuel, and (2) an air reactor where the reduced oxygen carrier from the fuel reactor is oxidized with air. The outlet gas from the fuel reactor consists of CO{sub 2} and H{sub 2}O, while the outlet gas stream from the air reactor contains only N{sub 2} and some unused O{sub 2}. The water in combustion products can be easily removed by condensation and pure carbon dioxide is obtained without any loss of energy for separation. Until now, there is little literature about mathematical modeling of chemical-looping combustion using the computational fluid dynamics (CFD) approach. In this work, the reaction kinetic model of the fuel reactor (CaSO{sub 4}+ H{sub 2}) is developed by means of the commercial code FLUENT and the effects of partial pressure of H{sub 2} (concentration of H{sub 2}) on chemical looping combustion performance are also studied. The results show that the concentration of H{sub 2} could enhance the CLC performance.

  5. Infrared Chemical Nano-Imaging: Accessing Structure, Coupling, and Dynamics on Molecular Length Scales

    SciTech Connect (OSTI)

    Muller, Eric A.; Pollard, Benjamin; Raschke, Markus Bernd

    2015-04-02

    This Perspective highlights recent advances in infrared vibrational chemical nano-imaging. In its implementations of scattering scanning near-field optical microscopy (s-SNOM) and photothermal-induced resonance (PTIR), IR nanospectroscopy provides few-nanometer spatial resolution for the investigation of polymer, biomaterial, and related soft-matter surfaces and nanostructures. Broad-band IR s-SNOM with coherent laser and synchrotron sources allows for chemical recognition with small-ensemble sensitivity and the potential for sensitivity reaching the single-molecule limit. Probing selected vibrational marker resonances, it gives access to nanoscale chemical imaging of composition, domain morphologies, order/disorder, molecular orientation, or crystallographic phases. Local intra- and intermolecular coupling can be measured through frequency shifts of a vibrational marker in heterogeneous environments and associated inhomogeneities in vibrational dephasing. In combination with ultrafast spectroscopy, the vibrational coherent evolution of homogeneous sub-ensembles coupled to their environment can be observed. Outstanding challenges are discussed in terms of extensions to coherent and multidimensional spectroscopies, implementation in liquid and in situ environments, general sample limitations, and engineering s-SNOM scanning probes to better control the nano-localized optical excitation and to increase sensitivity.

  6. NEW - DOE O 333.1, Administering Work Force Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    The order provides requirements and responsibilities for administering work force discipline and corrective actions.

  7. Plasmonic hot carrier dynamics in solid-state and chemical systems for energy conversion

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Narang, Prineha; Sundararaman, Ravishankar; Atwater, Harry A.

    2016-06-11

    Surface plasmons provide a pathway to efficiently absorb and confine light in metallic nanostructures, thereby bridging photonics to the nano scale. The decay of surface plasmons generates energetic ‘hot’ carriers, which can drive chemical reactions or be injected into semiconductors for nano-scale photochemical or photovoltaic energy conversion. Novel plasmonic hot carrier devices and architectures continue to be demonstrated, but the complexity of the underlying processes make a complete microscopic understanding of all the mechanisms and design considerations for such devices extremely challenging.Here,we review the theoretical and computational efforts to understand and model plasmonic hot carrier devices.We split the problem intomore » three steps: hot carrier generation, transport and collection, and review theoretical approaches with the appropriate level of detail for each step along with their predictions. As a result, we identify the key advances necessary to complete the microscopic mechanistic picture and facilitate the design of the next generation of devices and materials for plasmonic energy conversion.« less

  8. Application of computational fluid dynamics to regional dosimetry of inhaled chemicals in the upper respiratory tract of the rat

    SciTech Connect (OSTI)

    Kimbell, J.S.; Gross, E.A.; Joyner, D.R.; Godo, M.N.; Morgan, K.T. (Chemical Industry Institute of Toxicology, Research Triangle Park, NC (United States))

    1993-08-01

    For certain inhaled air pollutants, such as reactive, water soluble gases, the distribution of nasal lesions observed in F344 rats may be closely related to regional gas uptake patterns in the nose. These uptake patterns can be influenced by the currents of air flowing through the upper respiratory tract during the breathing cycle. Since data on respiratory tract lesions in F344 rats are extrapolated to humans to make predictions of risk to human health, a better understanding of the factors affecting these responses is needed. To assess potential effects of nasal airflow on lesion location and severity, a methodology was developed for creation of computer simulations of steady-state airflow and gas transport using a three-dimensional finite element grid reconstructed from serial step-sections of the nasal passages of a male F344 rat. Simulations on a supercomputer used the computational fluid dynamics package FIDAP (FDI, Evanston, IL). Distinct streams of bulk flow evident in the simulations matched inspiratory streams reported for the F344 rat. Moreover, simulated regional flow velocities matched measured velocities in concurrent laboratory experiments with a hollow nasal mold. Computer-predicted flows were used in simulations of gas transport to nasal passage walls, with formaldehyde as a test case. Results from the uptake simulations were compared with the reported distribution of formaldehyde-induced nasal lesions observed in the F344 rat, and indicated that airflow-driven uptake patterns probably play an important role in determining the location of certain nasal lesions induced by formaldehyde. This work demonstrated the feasibility of applying computational fluid dynamics to airflow-driven dosimetry of inhaled chemicals in the upper respiratory tract.

  9. A common-view disciplined oscillator

    SciTech Connect (OSTI)

    Lombardi, Michael A.; Dahlen, Aaron P.

    2010-05-15

    This paper describes a common-view disciplined oscillator (CVDO) that locks to a reference time scale through the use of common-view global positioning system (GPS) satellite measurements. The CVDO employs a proportional-integral-derivative controller that obtains near real-time common-view GPS measurements from the internet and provides steering corrections to a local oscillator. A CVDO can be locked to any time scale that makes real-time common-view data available and can serve as a high-accuracy, self-calibrating frequency and time standard. Measurement results are presented where a CVDO is locked to UTC(NIST), the coordinated universal time scale maintained at the National Institute of Standards and Technology in Boulder, Colorado.

  10. DRAFT - DOE O 333.1, Administering Work Force Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    To provide requirements and responsibilities for administering workforce discipline that includes disciplinary, adverse, and alternative corrective actions in the Department of Energy (DOE).

  11. Dynamic

    Office of Legacy Management (LM)

    Dynamic , and Static , Res.ponse of the Government Oil Shale Mine at ' , . , Rifle, ... AND STATIC RESPONSE 'OF THE GOVERNMENT OIL SHALE MINE A T RIFLE, COLORADO, T O THE, ...

  12. Beamline 9.0.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical Dynamics Scientific disciplines: Chemical dynamics, aerosol chemistry, imaging mass spectrometry, chemical kinetics, laser ablation and clusters, combustion and flames....

  13. Dynamics-based selective 2D {sup 1}H/{sup 1}H chemical shift correlation spectroscopy under ultrafast MAS conditions

    SciTech Connect (OSTI)

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2015-05-28

    Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of {sup 1}H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of {sup 1}H/{sup 1}H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials.

  14. Penn State Multi-Discipline Tribology Group and Energy Institute Studies.

    SciTech Connect (OSTI)

    Perez, Joseph

    2001-08-05

    This presentation is a summary of the current research activities on fuels and lubricants in the Multi-discipline Tribology group and the engine test group in the Combustion Laboratory of the Pennsylvania State University. The progress areas discussed in this summary include those found in Table 1. Table 1. RESEARCH AREAS: Diesel Engine Emission Reduction; Oxygenated Fuels; Improved Friction Fuels; Vegetable Oil Lubricants; Extended Drain Lubricants; Effect of Chemical Structure on Friction and Wear. The research is of interest either directly or indirectly to the goal of this workshop, diesel engine emissions reduction. The current projects at Penn State in the areas listed above will be discussed.

  15. Fluid dynamics, particulate segregation, chemical processes, and natural ore analog discussions that relate to the potential for criticality in Hanford tanks

    SciTech Connect (OSTI)

    Barney, G.S.

    1996-09-27

    This report presents an in-depth review of the potential for nuclear criticality to occur in Hanford defense waste tanks during past, current and future safe storage and maintenance operations. The report also briefly discusses the potential impacts of proposed retrieval activities, although retrieval was not a main focus of scope. After thorough review of fluid dynamic aspects that focus on particle segregation, chemical aspects that focus on solubility and adsorption processes that might concentrate plutonium and/or separate plutonium from the neutron absorbers in the tank waste, and ore-body formation and mining operations, the interdisciplinary team has come to the conclusion that there is negligible risk of nuclear critically under existing storage conditions in Hanford site underground waste storage tanks. Further, for the accident scenarios considered an accidental criticality is incredible.

  16. Physical and chemical dynamics of the hydrogeologic system in wetlands along the southern shore of Lake Michigan

    SciTech Connect (OSTI)

    Doss, P.K.

    1991-01-01

    The Miller Woods wetland system is established in the progradational beach deposits along the shore of Lake Michigan in the Indiana Dunes National Lakeshore. Long-term study of a detailed monitoring network has identified the large and small scale characteristics of the physical and chemical hydrogeology of the wetland system. The wetlands and related ground water display a complex hydrogeologic behavior, the transient nature of which is a function of stresses imposed by climatic factors and evapotranspiration. Transient hydrogeologic features vary in their scale and include mobile hydrologic boundaries that shift through time and space, and individual wetlands that regularly change their hydrologic regime and function within the whole wetland system. A conceptual model is developed that links different types of hydrologic behavior with different physical characteristics imposed by the progradational nature of the wetland system. Most waters in Miller Woods are near neutral pH, calcium bicarbonate type. Smaller-scale variations in the chemistry of bicarbonate, sulfate, and some metals result from micro and macrobiological influences. Observable impacts on water chemistry have occurred in some parts of the study area as a result of a nearby industrial landfill. Concentrations of essentially all ions are enriched, and found at their maximum values in the vicinity of the landfill.

  17. Browse by Discipline -- E-print Network Subject Pathways: Fossil...

    Office of Scientific and Technical Information (OSTI)

    - Department of Chemical and Biomolecular Engineering, Tulane University Ostermeier, Marc (Marc Ostermeier) - Department of Biomolecular and Chemical Engineering, Johns ...

  18. Browse by Discipline -- E-print Network Subject Pathways: Biology...

    Office of Scientific and Technical Information (OSTI)

    ... for Artificial Intelligence Chinese Ceramic Society Chinese Chemical Society (CCS) Chinese Chemical Society (Taiwan) Chinese Environmental Mutagen Society (CEMS) Chinese ...

  19. EIA: A splintering, exploding discipline with a massive new constituency

    SciTech Connect (OSTI)

    Johnson, Eric P.

    2015-02-15

    After serving 18 years as Editor-in-Chief of Environmental Impact Assessment Review, the author observes that the period 1997–2014, the discipline of EIA: splintered, exploded and saw the rise of the developing-world authors. Publishing has also changed, with shifts from quantity to quality, the rise of open access, and an ever-increasing shortage of reviewers.

  20. Chemical Engineering

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ARPA-E Basic Energy Sciences Materials Sciences and Engineering Chemical Sciences ... SunShot Grand Challenge: Regional Test Centers Chemical Engineering HomeTag:Chemical ...

  1. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    ... of Chemistry and Chemical Biology, Harvard University Lim, Sang-Hyun (Sang-Hyun Lim) ... of Chemistry and Chemical Biology, Harvard University Liu, Gang-yu (Gang-yu Liu) - ...

  2. Browse by Discipline -- E-print Network Subject Pathways: Biotechnolog...

    Office of Scientific and Technical Information (OSTI)

    (Dongxiao Zhang) - Departments of Chemical Engineering and Materials Science & Civil and Environmental Engineering, University of Southern California Zhang, Fuqing (Fuqing ...

  3. Browse by Discipline -- E-print Network Subject Pathways: Physics...

    Office of Scientific and Technical Information (OSTI)

    - Department of Chemical Engineering, Queen's University (Kingston) Waldron, Kenneth J. (Kenneth J. Waldron) - Department of Mechanical Engineering, Stanford University Waleffe, ...

  4. Browse by Discipline -- E-print Network Subject Pathways: Plasma...

    Office of Scientific and Technical Information (OSTI)

    of Biological and Ecological Engineering, Oregon State University Semprini, Lewis (Lewis Semprini) - School of Chemical, Biological, and Environmental Engineering, Oregon ...

  5. System Dynamics Model | NISAC

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dynamics Model content top Chemical Supply Chain Analysis Posted by Admin on Mar 1, 2012 in | Comments 0 comments Chemical Supply Chain Analysis NISAC has developed a range of...

  6. Browse by Discipline -- E-print Network Subject Pathways: Environmenta...

    Office of Scientific and Technical Information (OSTI)

    Ray, Asok (Asok Ray) - Department of Mechanical and Nuclear Engineering, Pennsylvania State University Rochelle, Gary T. (Gary T. Rochelle) - Department of Chemical Engineering, ...

  7. Browse by Discipline -- E-print Network Subject Pathways: Fossil...

    Office of Scientific and Technical Information (OSTI)

    of Petroleum and Minerals Al-Khattaf, Sulaiman (Sulaiman Al-Khattaf) - Department of Chemical Engineering, King Fahd University of Petroleum and Minerals Al-Majed, Abdulaziz ...

  8. Browse by Discipline -- E-print Network Subject Pathways: Mathematics...

    Office of Scientific and Technical Information (OSTI)

    W X Y Z Van Zee, John W. (John W. Van Zee) - Department of Chemical Engineering, University of South Carolina Varaiya, Pravin (Pravin Varaiya) - Department of Electrical ...

  9. Browse by Discipline -- E-print Network Subject Pathways: Environmenta...

    Office of Scientific and Technical Information (OSTI)

    Narayan, Ramani (Ramani Narayan) - Department of Chemical Engineering and Materials Science, Michigan State University Nash, Gregory D. (Gregory D. Nash) - Department of Civil and ...

  10. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    of Engineering and Applied Sciences, Harvard University Martnez, Todd J. (Todd J. ... of Chemistry and Chemical Biology, Harvard University Mller, Peter (Peter Mller) ...

  11. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Xie, Xiaoliang Sunney (Xiaoliang Sunney Xie) - Department of Chemistry and Chemical Biology, Harvard University Xing, Bengang (Bengang Xing) - Division of Chemistry and Biological ...

  12. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Jackson, Sophie (Sophie Jackson) - Department of Chemistry, University of Cambridge Jacobsen, Eric N. (Eric N. Jacobsen) - Department of Chemistry and Chemical Biology, Harvard ...

  13. Browse by Discipline -- E-print Network Subject Pathways: Fossil...

    Office of Scientific and Technical Information (OSTI)

    Xie, Xiaoliang Sunney (Xiaoliang Sunney Xie) - Department of Chemistry and Chemical Biology, Harvard University Xing, Bengang (Bengang Xing) - Division of Chemistry and Biological ...

  14. Browse by Discipline -- E-print Network Subject Pathways: Power...

    Office of Scientific and Technical Information (OSTI)

    Carbon Dynamics and Estimation for Sustainable Management Program USDA Forest Service, ... States Utah State Universit - Department of Fisheries and Wildlife, Berryman Institute

  15. Studies in combustion dynamics

    SciTech Connect (OSTI)

    Koszykowski, M.L.

    1993-12-01

    The goal of this program is to develop a fundamental understanding and a quantitative predictive capability in combustion modeling. A large part of the understanding of the chemistry of combustion processes comes from {open_quotes}chemical kinetic modeling.{close_quotes} However, successful modeling is not an isolated activity. It necessarily involves the integration of methods and results from several diverse disciplines and activities including theoretical chemistry, elementary reaction kinetics, fluid mechanics and computational science. Recently the authors have developed and utilized new tools for parallel processing to implement the first numerical model of a turbulent diffusion flame including a {open_quotes}full{close_quotes} chemical mechanism.

  16. Browse by Discipline -- E-print Network Subject Pathways: Plasma...

    Office of Scientific and Technical Information (OSTI)

    F G H I J K L M N O P Q R S T U V W X Y Z Elimelech, Menachem (Menachem Elimelech) - Department of Chemical and Environmental Engineering, Yale University Go back to Individual ...

  17. Browse by Discipline -- E-print Network Subject Pathways: Fossil...

    Office of Scientific and Technical Information (OSTI)

    A B C D E F G H I J K L M N O P Q R S T U V W X Y Z Korea Advanced Institute of Science and Technology, Department of Chemical and Biomolecular Engineering, Metabolic & ...

  18. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    H I J K L M N O P Q R S T U V W X Y Z Gao, Song (Song Gao) - College of Chemistry, Peking University Garfunkel, Eric (Eric Garfunkel) - Department of Chemistry and Chemical ...

  19. Browse by Discipline -- E-print Network Subject Pathways: Biology...

    Office of Scientific and Technical Information (OSTI)

    N O P Q R S T U V W X Y Z Mallinson, Richard (Richard Mallinson) - School of Chemical Engineering and Materials Science, University of Oklahoma Mohaghegh, Shahab (Shahab Mohaghegh) ...

  20. Beamline 9.0.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    9.0.2 Print Chemical Dynamics Scientific disciplines: Chemical dynamics, aerosol chemistry, imaging mass spectrometry, chemical kinetics, laser ablation and clusters, combustion...

  1. Beamline 9.0.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    0.2 Print Chemical Dynamics Scientific disciplines: Chemical dynamics, aerosol chemistry, imaging mass spectrometry, chemical kinetics, laser ablation and clusters, combustion and...

  2. Beamline 9.0.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2 Print Chemical Dynamics Scientific disciplines: Chemical dynamics, aerosol chemistry, imaging mass spectrometry, chemical kinetics, laser ablation and clusters, combustion and...

  3. Communication: Ro-vibrational control of chemical reactivity in H+CH{sub 4}→ H{sub 2}+CH{sub 3} : Full-dimensional quantum dynamics calculations and a sudden model

    SciTech Connect (OSTI)

    Welsch, Ralph Manthe, Uwe

    2014-08-07

    The mode-selective chemistry of the title reaction is studied by full-dimensional quantum dynamics simulation on an accurate ab initio potential energy surface for vanishing total angular momentum. Using a rigorous transition state based approach and multi-configurational time-dependent Hartree wave packet propagation, initial state-selected reaction probabilities for many ro-vibrational states of methane are calculated. The theoretical results are compared with experimental trends seen in reactions of methane. An intuitive interpretation of the ro-vibrational control of the chemical reactivity provided by a sudden model based on the quantum transition state concept is discussed.

  4. Studying the Solar System's Chemical Recipe

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Studying the Solar System's Chemical Recipe Print To study the origins of different ... of California, San Diego is using ALS Chemical Dynamics Beamline 9.0.2 to mimic ...

  5. Chemical Science

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical Science Chemical Science National security depends on science and technology. The United States relies on Los Alamos National Laboratory for the best of both. No place on Earth pursues a broader array of world-class scientific endeavors. Actinide Chemistry» Modeling and Simulation in the Chemical Sciences» Synthetic and Mechanistic Chemistry» Chemistry for Measurement and Detection Science» Chemical Researcher Jeff Pietryga shows two vials of different-size nanocrystals, each

  6. Chemical Recycling | Y-12 National Security Complex

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical Recycling Chemical Recycling

  7. Chemical microsensors

    DOE Patents [OSTI]

    Li, DeQuan; Swanson, Basil I.

    1995-01-01

    An article of manufacture is provided including a substrate having an oxide surface layer and a selective thin film of a cyclodextrin derivative chemically bound upon said substrate, said film is adapted for the inclusion of a selected organic compound therewith. Such an article can be either a chemical sensor capable of detecting a resultant mass change from inclusion of the selected organic compound or a chemical separator capable of reversibly selectively separating a selected organic compound.

  8. Multi-discipline Waste Acceptance Process at the Nevada National Security Site - 13573

    SciTech Connect (OSTI)

    Carilli, Jhon T.; Krenzien, Susan K.

    2013-07-01

    The Nevada National Security Site low-level radioactive waste disposal facility acceptance process requires multiple disciplines to ensure the protection of workers, the public, and the environment. These disciplines, which include waste acceptance, nuclear criticality, safety, permitting, operations, and performance assessment, combine into the overall waste acceptance process to assess low-level radioactive waste streams for disposal at the Area 5 Radioactive Waste Management Site. Four waste streams recently highlighted the integration of these disciplines: the Oak Ridge Radioisotope Thermoelectric Generators and Consolidated Edison Uranium Solidification Project material, West Valley Melter, and classified waste. (authors)

  9. Chemical preconcentrator

    DOE Patents [OSTI]

    Manginell, Ronald P.; Frye-Mason, Gregory C.

    2001-01-01

    A chemical preconcentrator is disclosed with applications to chemical sensing and analysis. The preconcentrator can be formed by depositing a resistive heating element (e.g. platinum) over a membrane (e.g. silicon nitride) suspended above a substrate. A coating of a sorptive material (e.g. a microporous hydrophobic sol-gel coating or a polymer coating) is formed on the suspended membrane proximate to the heating element to selective sorb one or more chemical species of interest over a time period, thereby concentrating the chemical species in the sorptive material. Upon heating the sorptive material with the resistive heating element, the sorbed chemical species are released for detection and analysis in a relatively high concentration and over a relatively short time period. The sorptive material can be made to selectively sorb particular chemical species of interest while not substantially sorbing other chemical species not of interest. The present invention has applications for use in forming high-sensitivity, rapid-response miniaturized chemical analysis systems (e.g. a "chem lab on a chip").

  10. Chemical sensors

    DOE Patents [OSTI]

    Lowell, J.R. Jr.; Edlund, D.J.; Friesen, D.T.; Rayfield, G.W.

    1991-07-02

    Sensors responsive to small changes in the concentration of chemical species are disclosed. The sensors comprise a mechanochemically responsive polymeric film capable of expansion or contraction in response to a change in its chemical environment. They are operatively coupled to a transducer capable of directly converting the expansion or contraction to a measurable electrical response. 9 figures.

  11. Chemical sensors

    DOE Patents [OSTI]

    Lowell, Jr., James R.; Edlund, David J.; Friesen, Dwayne T.; Rayfield, George W.

    1991-01-01

    Sensors responsive to small changes in the concentration of chemical species are disclosed, comprising (a) a mechanochemically responsive polymeric film capable of expansion or contraction in response to a change in its chemical environment, operatively coupled to (b) a transducer capable of directly converting said expansion or contraction to a measurable electrical response.

  12. Chemical sensors

    DOE Patents [OSTI]

    Lowell, J.R. Jr.; Edlund, D.J.; Friesen, D.T.; Rayfield, G.W.

    1992-06-09

    Sensors responsive to small changes in the concentration of chemical species are disclosed, comprising a mechanicochemically responsive polymeric film capable of expansion or contraction in response to a change in its chemical environment, either operatively coupled to a transducer capable of directly converting the expansion or contraction to a measurable electrical or optical response, or adhered to a second inert polymeric strip, or doped with a conductive material. 12 figs.

  13. Chemical sensors

    DOE Patents [OSTI]

    Lowell, Jr., James R.; Edlund, David J.; Friesen, Dwayne T.; Rayfield, George W.

    1992-01-01

    Sensors responsive to small changes in the concentration of chemical species are disclosed, comprising a mechanicochemically responsive polymeric film capable of expansion or contraction in response to a change in its chemical environment, either operatively coupled to a transducer capable of directly converting the expansion or contraction to a measurable electrical or optical response, or adhered to a second inert polymeric strip, or doped with a conductive material.

  14. Chemical Sciences

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical Science Chemical Science Plant fatty acids are used in a vast range of products, from polymers to plastics and soaps to industrial feed stocks -- making up an estimated $150 billion market annually. A new discovery of inserting double bonds in the fatty acids could show the way to the designer production of plant fatty acids, and, in turn, to new industrial applications and new products. <a href

  15. DOE Chair of Excellence Professorship in Environmental Disciplines

    SciTech Connect (OSTI)

    Shoou-Yuh Chang

    2013-01-31

    The United States (US) nuclear weapons program during the Cold War left a legacy of radioactive, hazardous, chemical wastes and facilities that may seriously harm the environment and people even today. Widespread public concern about the environmental pollution has created an extraordinary demand for the treatment and disposal of wastes in a manner to protect the public health and safety. The pollution abatement and environmental protection require an understanding of technical, regulatory, economic, permitting, institutional, and public policy issues. Scientists and engineers have a major role in this national effort to clean our environment, especially in developing alternative solutions and evaluation criteria and designing the necessary facilities to implement the solutions. The objective of the DOE Chair of Excellence project is to develop a high quality educational and research program in environmental engineering at North Carolina A&T State University (A&T). This project aims to increase the number of graduate and undergraduate students trained in environmental areas while developing a faculty concentrated in environmental education and research. Although A&T had a well developed environmental program prior to the Massie Chair grant, A&T's goal is to become a model of excellence in environmental engineering through the program's support. The program will provide a catalyst to enhance collaboration of faculty and students among various engineering departments to work together in a focus research area. The collaboration will be expanded to other programs at A&T. The past research focus areas include: hazardous and radioactive waste treatment and disposal fate and transport of hazardous chemicals in the environment innovative technologies for hazardous waste site remediation pollution prevention Starting from 2005, the new research focus was in the improvement of accuracy for radioactive contaminant transport models by ensemble based data assimilation. The

  16. Chemical Occurrences

    Broader source: Energy.gov [DOE]

    Classification of Chemical Occurrence Reports into the following four classes: Occurrences characterized by serious energy release, injury or exposure requiring medical treatment, or severe environmental damage, Occurrences characterized by minor injury or exposure, or reportable environmental release, Occurrences that were near misses including notable safety violations and Minor occurrences.

  17. DOE contractor's meeting on chemical toxicity

    SciTech Connect (OSTI)

    Not Available

    1987-01-01

    The Office of Health and Environmental Research (OHER) is required to determine the potential health and environmental effects associated with energy production and use. To ensure appropriate communication among investigators and scientific disciplines that these research studies represent, OHER has sponsored workshops. This document provides a compilation of activities at the Third Annual DOE/OHER Workshop. This year's workshop was broadened to include all OHER activities identified as within the chemical effects area. The workshop consisted of eight sessions entitled Isolation and Detection of Toxic chemicals; Adduct Formation and Repair; Chemical Toxicity (Posters); Metabolism and Genotoxicity; Inhalation Toxicology; Gene Regulation; Metals Toxicity; and Biological Mechanisms. This document contains abstracts of the information presented by session.

  18. Chemical sciences, annual report 1993

    SciTech Connect (OSTI)

    Not Available

    1994-10-01

    The Chemical Sciences Division (CSD) is one of eleven research Divisions of the Lawrence Berkeley Laboratory, a DOE National Laboratory. In FY 1993, the Division made considerable progress on developing two end-stations and a beamline to advance combustion dynamics at the Advanced Light Source (ALS). In support of DOE`s national role in combustion research and chemical science, the beamline effort will enable researchers from around the world to make fundamental advances in understanding the structure and reactivity of critical reaction intermediates and transients, and in understanding the dynamics of elementary chemical reactions. The Division has continued to place a strong emphasis on full compliance with environmental health and safety guidelines and regulations and has made progress in technology transfer to industry. Finally, the Division has begun a new program in advanced battery research and development that should help strengthen industrial competitiveness both at home and abroad.

  19. Studying the Solar System's Chemical Recipe

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Studying the Solar System's Chemical Recipe Studying the Solar System's Chemical Recipe Print Tuesday, 26 March 2013 00:00 To study the origins of different isotope ratios among the elements that make up today's smorgasbord of planets, moons, comets, asteroids, and interplanetary ice and dust, a team of scientists from the University of California, San Diego is using ALS Chemical Dynamics Beamline 9.0.2 to mimic radiation from the protosun when the solar system was forming. For more than three

  20. Division of Chemical & Biological Sciences | The Ames Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical & Biological Sciences [PHOTO]Laboratory-scale instrumentation for chemical analysis. The Division of Chemical and Biological Sciences is known for laboratory-scale instrumentation development for chemical analysis. Read about dynamic nuclear polarization (DNP) | Read about stimulation emission deplection (STED) [IMAGE]Imaging mass spectrometry Imaging mass spectrometry enables new understanding of the distribution of chemicals in plant materials. Read More [PHOTO] Previous Pause

  1. Microfluidic chemical reaction circuits

    DOE Patents [OSTI]

    Lee, Chung-cheng; Sui, Guodong; Elizarov, Arkadij; Kolb, Hartmuth C.; Huang, Jiang; Heath, James R.; Phelps, Michael E.; Quake, Stephen R.; Tseng, Hsian-rong; Wyatt, Paul; Daridon, Antoine

    2012-06-26

    New microfluidic devices, useful for carrying out chemical reactions, are provided. The devices are adapted for on-chip solvent exchange, chemical processes requiring multiple chemical reactions, and rapid concentration of reagents.

  2. Chemical Management System

    Energy Science and Technology Software Center (OSTI)

    1998-10-30

    CMS provides an inventory of all chemicals on order or being held in the laboratory, to provide a specific location for all chemical containers, to ensure that health and safety regulatory codes are being upheld, and to provide PNNL staff with hazardous chemical information to better manage their inventories. CMS is comprised of five major modules: 1) chemical purchasing, 2) chemical inventory, 3) chemical names, properties, and hazard groups, 4) reporting, and 5) system administration.

  3. Chemical & Engineering News

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ARPA-E Basic Energy Sciences Materials Sciences and Engineering Chemical Sciences ... SunShot Grand Challenge: Regional Test Centers Chemical & Engineering News Home...

  4. Chemical Industry Corrosion Management

    SciTech Connect (OSTI)

    2003-02-01

    Improved Corrosion Management Could Provide Significant Cost and Energy Savings for the Chemical Industry. In the chemical industry, corrosion is often responsible for significant shutdown and maintenance costs.

  5. Studying the Solar System's Chemical Recipe

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Studying the Solar System's Chemical Recipe Print To study the origins of different isotope ratios among the elements that make up today's smorgasbord of planets, moons, comets, asteroids, and interplanetary ice and dust, a team of scientists from the University of California, San Diego is using ALS Chemical Dynamics Beamline 9.0.2 to mimic radiation from the protosun when the solar system was forming. For more than three decades, Mark Thiemens, Dean of the Division of Physical Sciences at UCSD,

  6. Studying the Solar System's Chemical Recipe

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Studying the Solar System's Chemical Recipe Print To study the origins of different isotope ratios among the elements that make up today's smorgasbord of planets, moons, comets, asteroids, and interplanetary ice and dust, a team of scientists from the University of California, San Diego is using ALS Chemical Dynamics Beamline 9.0.2 to mimic radiation from the protosun when the solar system was forming. For more than three decades, Mark Thiemens, Dean of the Division of Physical Sciences at UCSD,

  7. Studying the Solar System's Chemical Recipe

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Studying the Solar System's Chemical Recipe Print To study the origins of different isotope ratios among the elements that make up today's smorgasbord of planets, moons, comets, asteroids, and interplanetary ice and dust, a team of scientists from the University of California, San Diego is using ALS Chemical Dynamics Beamline 9.0.2 to mimic radiation from the protosun when the solar system was forming. For more than three decades, Mark Thiemens, Dean of the Division of Physical Sciences at UCSD,

  8. Studying the Solar System's Chemical Recipe

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Studying the Solar System's Chemical Recipe Print To study the origins of different isotope ratios among the elements that make up today's smorgasbord of planets, moons, comets, asteroids, and interplanetary ice and dust, a team of scientists from the University of California, San Diego is using ALS Chemical Dynamics Beamline 9.0.2 to mimic radiation from the protosun when the solar system was forming. For more than three decades, Mark Thiemens, Dean of the Division of Physical Sciences at UCSD,

  9. Institute of Chemical Engineering and High Temperature Chemical...

    Open Energy Info (EERE)

    Chemical Engineering and High Temperature Chemical Processes ICEHT Jump to: navigation, search Name: Institute of Chemical Engineering and High Temperature Chemical Processes...

  10. Chemical Management Contacts

    Broader source: Energy.gov [DOE]

    Contacts for additional information on Chemical Management and brief description on Energy Facility Contractors Group

  11. Multimedia regulated chemicals

    SciTech Connect (OSTI)

    Lee, C.C.; Huffman, G.L.; Mao, Y.L.

    1999-10-01

    This article examines those chemicals that are listed in either environmental laws or regulations. Its objective is to help readers determine which laws regulate what types of chemicals and which types of chemicals are regulated by what laws. It is multimedia in scope, describing the various chemicals that are regulated in the different media (i.e., air, water, or land).

  12. Chemical Sciences Division annual report 1994

    SciTech Connect (OSTI)

    1995-06-01

    The division is one of ten LBL research divisions. It is composed of individual research groups organized into 5 scientific areas: chemical physics, inorganic/organometallic chemistry, actinide chemistry, atomic physics, and chemical engineering. Studies include structure and reactivity of critical reaction intermediates, transients and dynamics of elementary chemical reactions, and heterogeneous and homogeneous catalysis. Work for others included studies of superconducting properties of high-{Tc} oxides. In FY 1994, the division neared completion of two end-stations and a beamline for the Advanced Light Source, which will be used for combustion and other studies. This document presents summaries of the studies.

  13. PINS chemical identification software

    DOE Patents [OSTI]

    Caffrey, Augustine J.; Krebs, Kennth M.

    2004-09-14

    An apparatus and method for identifying a chemical compound. A neutron source delivers neutrons into the chemical compound. The nuclei of chemical elements constituting the chemical compound emit gamma rays upon interaction with the neutrons. The gamma rays are characteristic of the chemical elements constituting the chemical compound. A spectrum of the gamma rays is generated having a detection count and an energy scale. The energy scale is calibrated by comparing peaks in the spectrum to energies of pre-selected chemical elements in the spectrum. A least-squares fit completes the calibration. The chemical elements constituting the chemical compound can be readily determined, which then allows for identification of the chemical compound.

  14. Chemical Sciences Capabilities

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Modeling and Simulation in the Chemical Sciences Capabilities Modeling and simulation help us transform chemical data into meaningful information: * Develop remote-sensors that detect nuclear materials * Perform large- or small-scaled process modeling * Simulate new chemicals with tailored properties for diverse applications * Analyze chemical reaction rates for complex modeling needs * Examine chemical-sciences data and modeling for nuclear forensics * Analyze high explosive data and perform

  15. Chemical Sector Analysis | NISAC

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    NISACChemical Sector Analysis content top Chemical Supply Chain Analysis Posted by Admin on Mar 1, 2012 in | Comments 0 comments Chemical Supply Chain Analysis NISAC has developed a range of capabilities for analyzing the consequences of disruptions to the chemical manufacturing industry. Each capability provides a different but complementary perspective on the questions of interest-questions like Given an event, will the entire chemical sector be impacted or just parts? Which chemicals, plants,

  16. Chemical Industry Bandwidth Study

    SciTech Connect (OSTI)

    none,

    2006-12-01

    The Chemical Bandwidth Study provides a snapshot of potentially recoverable energy losses during chemical manufacturing. The advantage of this study is the use of "exergy" analysis as a tool for pinpointing inefficiencies.

  17. Capacitive chemical sensor

    DOE Patents [OSTI]

    Manginell, Ronald P; Moorman, Matthew W; Wheeler, David R

    2014-05-27

    A microfabricated capacitive chemical sensor can be used as an autonomous chemical sensor or as an analyte-sensitive chemical preconcentrator in a larger microanalytical system. The capacitive chemical sensor detects changes in sensing film dielectric properties, such as the dielectric constant, conductivity, or dimensionality. These changes result from the interaction of a target analyte with the sensing film. This capability provides a low-power, self-heating chemical sensor suitable for remote and unattended sensing applications. The capacitive chemical sensor also enables a smart, analyte-sensitive chemical preconcentrator. After sorption of the sample by the sensing film, the film can be rapidly heated to release the sample for further analysis. Therefore, the capacitive chemical sensor can optimize the sample collection time prior to release to enable the rapid and accurate analysis of analytes by a microanalytical system.

  18. Chemicals Industry Vision

    SciTech Connect (OSTI)

    none,

    1996-12-01

    Chemical industry leaders articulated a long-term vision for the industry, its markets, and its technology in the groundbreaking 1996 document Technology Vision 2020 - The U.S. Chemical Industry. (PDF 310 KB).

  19. Chemicals | Department of Energy

    Broader source: Energy.gov (indexed) [DOE]

    0 DOE Vehicle Technologies and Hydrogen Programs Annual Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. ace013_pitz_2010_o.pdf (1.44 MB) More Documents & Publications Chemical Kinetics Research on HCCI and Diesel Fuels Chemical Kinetic Research on HCCI & Diesel Fuels Vehicle Technologies Office Merit Review 2014: Chemical Kinetic Models for Advanced Engine Combustion

    Discusses detailed chemical kinetics mechanisms for complex hydrocarbon fuels and

  20. 2. Chemical Kinetics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1 Lecture) Chung K. Law Robert H. Goddard Professor Princeton University Princeton-CEFRC-Combustion Institute Summer School on Combustion June 20-24, 2016 1 Day 1: Chemical Thermodynamics and Kinetics 1. Chemical Thermodynamics * Chemical equilibrium * Energy conservation & adiabatic flame temp., T ad 2. Chemical Kinetics * Reaction rates and approximations * Theories of reaction rates * Straight and branched chain reactions 3. Oxidation Mechanisms of Fuels * Hydrogen, CO, hydrocarbons 2 1.

  1. Chemical Hydrogen Storage Materials

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Troy A. Semelsberger Los Alamos National Laboratory Hydrogen Storage Summit Jan 27-29, 2015 Denver, CO Chemical Hydrogen Storage Materials 2 Objectives 1. Assess chemical hydrogen storage materials that can exceed 700 bar compressed hydrogen tanks 2. Status (state-of-the-art) of chemical hydrogen storage materials 3. Identify key material characteristics 4. Identify obstacles, challenges and risks for the successful deployment of chemical hydrogen materials in a practical on-board hydrogen

  2. Advancing Environmental Flow Science: Developing Frameworks for Altered Landscapes and Integrating Efforts Across Disciplines

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Brewer, Shannon; McManamay, Ryan A.; Miller, Andrew D.; Mollenhauer, Robert; Worthington, Thomas A.; Arsuffi, Tom

    2016-05-13

    Environmental flows represent a legal mechanism to balance existing and future water uses and sustain non-use values. Here, we identify current challenges, provide examples where they are important, and suggest research advances that would benefit environmental flow science. Specifically, environmental flow science would benefit by (1) developing approaches to address streamflow needs in highly modified landscapes where historic flows do not provide reasonable comparisons, (2) integrating water quality needs where interactions are apparent with quantity but not necessarily the proximate factor of the ecological degradation, especially as frequency and magnitudes of inflows to bays and estuaries, (3) providing a bettermore » understanding of the ecological needs of native species to offset the often unintended consequences of benefiting non-native species or their impact on flows, (4) improving our understanding of the non-use economic value to balance consumptive economic values, and (5) increasing our understanding of the stakeholder socioeconomic spatial distribution of attitudes and perceptions across the landscape. Environmental flow science is still an emerging interdisciplinary field and by integrating socioeconomic disciplines and developing new frameworks to accommodate our altered landscapes, we should help advance environmental flow science and likely increase successful implementation of flow standards.« less

  3. ITP Chemicals: Chemical Industry of the Future: New Biocatalysts...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ITP Chemicals: Chemical Industry of the Future: New Biocatalysts: Essential Tools for a ... TECHNOLOGY VISION 2020: The U.S. Chemical Industry Gasoline Biodesulfurization Fact Sheet ...

  4. ITP Chemicals: Chemical Bandwidth Study - Energy Analysis: A...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Chemical Bandwidth Study - Energy Analysis: A Powerful Tool for Identifying Process ... ITP Chemicals: Chemical Bandwidth Study - Energy Analysis: A Powerful Tool for Identifying ...

  5. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Real-Time Chemical Imaging of Bacterial Biofilm Development Print Wednesday, 25 August 2010 00:00 Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively,

  6. Chemical Resources | Sample Preparation Laboratories

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical Resources Chemical Inventory All Sample Preparation Labs are stocked with an assortment of common solvents, acids, bases, buffers, and other reagents. See our Chemical ...

  7. Gas Phase Chemical Physics | U.S. DOE Office of Science (SC)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas Phase Chemical Physics Chemical Sciences, Geosciences, & Biosciences (CSGB) Division CSGB Home About Research Areas Energy Frontier Research Centers (EFRCs) DOE Energy Innovation Hubs Reports and Activities Science Highlights Principal Investigators' Meetings BES Home Research Areas Gas Phase Chemical Physics Print Text Size: A A A FeedbackShare Page Gas Phase Chemical Physics (GPCP) research emphasizes studies of the dynamics and rates of chemical reactions at energies characteristic of

  8. Field emission chemical sensor

    DOE Patents [OSTI]

    Panitz, J.A.

    1983-11-22

    A field emission chemical sensor for specific detection of a chemical entity in a sample includes a closed chamber enclosing two field emission electrode sets, each field emission electrode set comprising (a) an electron emitter electrode from which field emission electrons can be emitted when an effective voltage is connected to the electrode set; and (b) a collector electrode which will capture said electrons emitted from said emitter electrode. One of the electrode sets is passive to the chemical entity and the other is active thereto and has an active emitter electrode which will bind the chemical entity when contacted therewith.

  9. Apparatus for chemical synthesis

    DOE Patents [OSTI]

    Kong, Peter C.; Herring, J. Stephen; Grandy, Jon D.

    2011-05-10

    A method and apparatus for forming a chemical hydride is described and which includes a pseudo-plasma-electrolysis reactor which is operable to receive a solution capable of forming a chemical hydride and which further includes a cathode and a movable anode, and wherein the anode is moved into and out of fluidic, ohmic electrical contact with the solution capable of forming a chemical hydride and which further, when energized produces an oxygen plasma which facilitates the formation of a chemical hydride in the solution.

  10. CAMD Cleanroom Chemical List

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    CAMD Cleanroom Chemical List Chemicals on this list are routine use chemicals in the CAMD Cleanroom and are available to users for general use. All others (*) are approved for use in the cleanroom but are not provided by CAMD. You must purchase from your department and store at the facility. If there are any other chemicals that you need to use that are not on this list, contact the Safety Director, Dr. Lorraine Day, day@lsu.edu, 225-578-4616 for approval. Resists Developers *AZ 1505 *AZ 1512

  11. Tortuous path chemical preconcentrator

    DOE Patents [OSTI]

    Manginell, Ronald P.; Lewis, Patrick R.; Adkins, Douglas R.; Wheeler, David R.; Simonson, Robert J.

    2010-09-21

    A non-planar, tortuous path chemical preconcentrator has a high internal surface area having a heatable sorptive coating that can be used to selectively collect and concentrate one or more chemical species of interest from a fluid stream that can be rapidly released as a concentrated plug into an analytical or microanalytical chain for separation and detection. The non-planar chemical preconcentrator comprises a sorptive support structure having a tortuous flow path. The tortuosity provides repeated twists, turns, and bends to the flow, thereby increasing the interfacial contact between sample fluid stream and the sorptive material. The tortuous path also provides more opportunities for desorption and readsorption of volatile species. Further, the thermal efficiency of the tortuous path chemical preconcentrator is comparable or superior to the prior non-planar chemical preconcentrator. Finally, the tortuosity can be varied in different directions to optimize flow rates during the adsorption and desorption phases of operation of the preconcentrator.

  12. Chemical process hazards analysis

    SciTech Connect (OSTI)

    1996-02-01

    The Office of Worker Health and Safety (EH-5) under the Assistant Secretary for the Environment, Safety and Health of the US Department (DOE) has published two handbooks for use by DOE contractors managing facilities and processes covered by the Occupational Safety and Health Administration (OSHA) Rule for Process Safety Management of Highly Hazardous Chemicals (29 CFR 1910.119), herein referred to as the PSM Rule. The PSM Rule contains an integrated set of chemical process safety management elements designed to prevent chemical releases that can lead to catastrophic fires, explosions, or toxic exposures. The purpose of the two handbooks, ``Process Safety Management for Highly Hazardous Chemicals`` and ``Chemical Process Hazards Analysis,`` is to facilitate implementation of the provisions of the PSM Rule within the DOE. The purpose of this handbook ``Chemical Process Hazards Analysis,`` is to facilitate, within the DOE, the performance of chemical process hazards analyses (PrHAs) as required under the PSM Rule. It provides basic information for the performance of PrHAs, and should not be considered a complete resource on PrHA methods. Likewise, to determine if a facility is covered by the PSM rule, the reader should refer to the handbook, ``Process Safety Management for Highly Hazardous Chemicals`` (DOE- HDBK-1101-96). Promulgation of the PSM Rule has heightened the awareness of chemical safety management issues within the DOE. This handbook is intended for use by DOE facilities and processes covered by the PSM rule to facilitate contractor implementation of the PrHA element of the PSM Rule. However, contractors whose facilities and processes not covered by the PSM Rule may also use this handbook as a basis for conducting process hazards analyses as part of their good management practices. This handbook explains the minimum requirements for PrHAs outlined in the PSM Rule. Nowhere have requirements been added beyond what is specifically required by the rule.

  13. Selecting chemical treatment programs

    SciTech Connect (OSTI)

    Miller, J.E. )

    1988-09-01

    Many process equipment performance and reliability problems can be solved economically by the proper selection and application of chemical treatment programs. It is important to choose an experienced chemical vendor and to work closely with the vendor to develop a good chemical treatment program. This requires devoting sufficient manpower to ensure that the treatment program development is thorough and timely. After the treatment program is installed, the system operation and performance should be routinely monitored to ensure that expected benefits are achieved and unexpected problems do not develop.

  14. Enhanced Chemical Cleaning

    SciTech Connect (OSTI)

    Spires, Renee H.

    2010-11-01

    Renee Spires, Project Manager at Savannah River Remediation, opens Session 3 (Accelerated Waste Retrieval and Closure: Key Technologies) at the 2010 EM Waste Processing Technical Exchange with a talk on enhanced chemical cleaning.

  15. Chemicals from coal

    SciTech Connect (OSTI)

    Harold A. Wittcoff; Bryan G. Reuben; Jeffrey S. Plotkin

    2004-12-01

    This chapter contains sections titled: Chemicals from Coke Oven Distillate; The Fischer-Tropsch Reaction; Coal Hydrogenation; Substitute Natural Gas (SNG); Synthesis Gas Technology; Calcium Carbide; Coal and the Environment; and Notes and References

  16. American Chemical Society Fellows

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    selected as American Chemical Society Fellows August 7, 2014 Chamberlin and Porterfield named ACS Fellows LOS ALAMOS, N.M., Aug. 7, 2014-Rebecca Chamberlin and Donivan Porterfield, both of Los Alamos National Laboratory's Actinide Analytical Chemistry group, have been selected as a 2014 Fellows of the American Chemical Society (ACS). Rebecca Chamberlin An inorganic chemist and radiochemist, Chamberlin is currently the co-principal investigator for development of novel microreactor-based systems

  17. 2. Chemical Kinetics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chung K. Law Robert H. Goddard Professor Princeton University Princeton-CEFRC-Combustion Institute Summer School on Combustion June 20-24, 2016 1 What is Combustion? * Study of chemically reacting flows with highly exothermic, temperature-sensitive reactions A Laminar Bunsen Flame A Turbulent Jet Flame Combustion is A Multi-physics & Multi-scale Science * Combustion is a multi- physics science, embodying two major branches of nonlinear science: - Chemical kinetics - Fluid mechanics *

  18. Chemical Diagnostics and Engineering

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    CDE Chemical Diagnostics and Engineering We support stockpile manufacturing, surveillance, applied and basic energy sciences, threat reduction, public health, the environment, and space exploration. Contact Us Group Leader Peter Stark Deputy Group Leader Tom Yoshida Group Office (505) 667-5740 X-Ray Photoelectron Spectroscopy X-Ray Photoelectron Spectroscopy The Chemical Diagnostics and Engineering (C-CDE) Group combines engineering design with routine analytical services and state-of-the-art

  19. Simple Dynamic Gasifier Model That Runs in Aspen Dynamics

    SciTech Connect (OSTI)

    Robinson, P.J.; Luyben, W.L.

    2008-10-15

    Gasification (or partial oxidation) is a vital component of 'clean coal' technology. Sulfur and nitrogen emissions can be reduced, overall energy efficiency is increased, and carbon dioxide recovery and sequestration are facilitated. Gasification units in an electric power generation plant produce a fuel for driving combustion turbines. Gasification units in a chemical plant generate gas, which can be used to produce a wide spectrum of chemical products. Future plants are predicted to be hybrid power/chemical plants with gasification as the key unit operation. The widely used process simulator Aspen Plus provides a library of models that can be used to develop an overall gasifier model that handles solids. So steady-state design and optimization studies of processes with gasifiers can be undertaken. This paper presents a simple approximate method for achieving the objective of having a gasifier model that can be exported into Aspen Dynamics. The basic idea is to use a high molecular weight hydrocarbon that is present in the Aspen library as a pseudofuel. This component should have the same 1:1 hydrogen-to-carbon ratio that is found in coal and biomass. For many plantwide dynamic studies, a rigorous high-fidelity dynamic model of the gasifier is not needed because its dynamics are very fast and the gasifier gas volume is a relatively small fraction of the total volume of the entire plant. The proposed approximate model captures the essential macroscale thermal, flow, composition, and pressure dynamics. This paper does not attempt to optimize the design or control of gasifiers but merely presents an idea of how to dynamically simulate coal gasification in an approximate way.

  20. ITP Chemicals: Chemical Bandwidth Study - Energy Analysis: A Powerful Tool

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    for Identifying Process Inefficiencies in the U.S. Chemical Industry, Industrial Technologies Program, DRAFT Summary Report, December 2006 | Department of Energy Chemical Bandwidth Study - Energy Analysis: A Powerful Tool for Identifying Process Inefficiencies in the U.S. Chemical Industry, Industrial Technologies Program, DRAFT Summary Report, December 2006 ITP Chemicals: Chemical Bandwidth Study - Energy Analysis: A Powerful Tool for Identifying Process Inefficiencies in the U.S. Chemical

  1. Quantitative genetic activity graphical profiles for use in chemical evaluation

    SciTech Connect (OSTI)

    Waters, M.D.; Stack, H.F.; Garrett, N.E.; Jackson, M.A.

    1990-12-31

    A graphic approach, terms a Genetic Activity Profile (GAP), was developed to display a matrix of data on the genetic and related effects of selected chemical agents. The profiles provide a visual overview of the quantitative (doses) and qualitative (test results) data for each chemical. Either the lowest effective dose or highest ineffective dose is recorded for each agent and bioassay. Up to 200 different test systems are represented across the GAP. Bioassay systems are organized according to the phylogeny of the test organisms and the end points of genetic activity. The methodology for producing and evaluating genetic activity profile was developed in collaboration with the International Agency for Research on Cancer (IARC). Data on individual chemicals were compiles by IARC and by the US Environmental Protection Agency (EPA). Data are available on 343 compounds selected from volumes 1-53 of the IARC Monographs and on 115 compounds identified as Superfund Priority Substances. Software to display the GAPs on an IBM-compatible personal computer is available from the authors. Structurally similar compounds frequently display qualitatively and quantitatively similar profiles of genetic activity. Through examination of the patterns of GAPs of pairs and groups of chemicals, it is possible to make more informed decisions regarding the selection of test batteries to be used in evaluation of chemical analogs. GAPs provided useful data for development of weight-of-evidence hazard ranking schemes. Also, some knowledge of the potential genetic activity of complex environmental mixtures may be gained from an assessment of the genetic activity profiles of component chemicals. The fundamental techniques and computer programs devised for the GAP database may be used to develop similar databases in other disciplines. 36 refs., 2 figs.

  2. Biological and Chemical Security

    SciTech Connect (OSTI)

    Fitch, P J

    2002-12-19

    The LLNL Chemical & Biological National Security Program (CBNP) provides science, technology and integrated systems for chemical and biological security. Our approach is to develop and field advanced strategies that dramatically improve the nation's capabilities to prevent, prepare for, detect, and respond to terrorist use of chemical or biological weapons. Recent events show the importance of civilian defense against terrorism. The 1995 nerve gas attack in Tokyo's subway served to catalyze and focus the early LLNL program on civilian counter terrorism. In the same year, LLNL began CBNP using Laboratory-Directed R&D investments and a focus on biodetection. The Nunn-Lugar-Domenici Defense Against Weapons of Mass Destruction Act, passed in 1996, initiated a number of U.S. nonproliferation and counter-terrorism programs including the DOE (now NNSA) Chemical and Biological Nonproliferation Program (also known as CBNP). In 2002, the Department of Homeland Security was formed. The NNSA CBNP and many of the LLNL CBNP activities are being transferred as the new Department becomes operational. LLNL has a long history in national security including nonproliferation of weapons of mass destruction. In biology, LLNL had a key role in starting and implementing the Human Genome Project and, more recently, the Microbial Genome Program. LLNL has over 1,000 scientists and engineers with relevant expertise in biology, chemistry, decontamination, instrumentation, microtechnologies, atmospheric modeling, and field experimentation. Over 150 LLNL scientists and engineers work full time on chemical and biological national security projects.

  3. Process Intensification - Chemical Sector Focus

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Process Intensification - Chemical Sector Focus 1 Technology Assessment 2 Contents 3 1. Introduction ..................................................................................................................................................................... 1 4 2. Technology Assessment and Potential ................................................................................................................. 5 5 2.1 Chemical Industry Focus

  4. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Print Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively, these bacteria defend against antagonists, break down recalcitrant materials, and produce

  5. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Print Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively, these bacteria defend against antagonists, break down recalcitrant materials, and produce

  6. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Print Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively, these bacteria defend against antagonists, break down recalcitrant materials, and produce

  7. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Print Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively, these bacteria defend against antagonists, break down recalcitrant materials, and produce

  8. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Print Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively, these bacteria defend against antagonists, break down recalcitrant materials, and produce

  9. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Print Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively, these bacteria defend against antagonists, break down recalcitrant materials, and produce

  10. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Print Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively, these bacteria defend against antagonists, break down recalcitrant materials, and produce

  11. Real-Time Chemical Imaging of Bacterial Biofilm Development

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Real-Time Chemical Imaging of Bacterial Biofilm Development Print Scientists have developed a robust and label-free method to probe the chemical underpinnings of developing bacterial biofilms. Almost all bacteria can form biofilms-dynamic communities of cells enclosed in self-produced matrices of polymers that stick to other bacteria or surfaces in water-containing environments. Coordinated collectively, these bacteria defend against antagonists, break down recalcitrant materials, and produce

  12. Micromachined chemical jet dispenser

    DOE Patents [OSTI]

    Swierkowski, S.P.

    1999-03-02

    A dispenser is disclosed for chemical fluid samples that need to be precisely ejected in size, location, and time. The dispenser is a micro-electro-mechanical systems (MEMS) device fabricated in a bonded silicon wafer and a substrate, such as glass or silicon, using integrated circuit-like fabrication technology which is amenable to mass production. The dispensing is actuated by ultrasonic transducers that efficiently produce a pressure wave in capillaries that contain the chemicals. The 10-200 {micro}m diameter capillaries can be arranged to focus in one spot or may be arranged in a larger dense linear array (ca. 200 capillaries). The dispenser is analogous to some ink jet print heads for computer printers but the fluid is not heated, thus not damaging certain samples. Major applications are in biological sample handling and in analytical chemical procedures such as environmental sample analysis, medical lab analysis, or molecular biology chemistry experiments. 4 figs.

  13. Micromachined chemical jet dispenser

    DOE Patents [OSTI]

    Swierkowski, Steve P.

    1999-03-02

    A dispenser for chemical fluid samples that need to be precisely ejected in size, location, and time. The dispenser is a micro-electro-mechanical systems (MEMS) device fabricated in a bonded silicon wafer and a substrate, such as glass or silicon, using integrated circuit-like fabrication technology which is amenable to mass production. The dispensing is actuated by ultrasonic transducers that efficiently produce a pressure wave in capillaries that contain the chemicals. The 10-200 .mu.m diameter capillaries can be arranged to focus in one spot or may be arranged in a larger dense linear array (.about.200 capillaries). The dispenser is analogous to some ink jet print heads for computer printers but the fluid is not heated, thus not damaging certain samples. Major applications are in biological sample handling and in analytical chemical procedures such as environmental sample analysis, medical lab analysis, or molecular biology chemistry experiments.

  14. Equilibria in Chemical Systems

    Energy Science and Technology Software Center (OSTI)

    1992-01-01

    SOLGASMIX-PV calculates equilibrium relationships in complex chemical systems. Chemical equilibrium calculations involve finding the system composition, within certain constraints, which contains the minimum free energy. The constraints are the preservation of the masses of each element present and either constant pressure or volume. SOLGASMIX-PV can calculate equilibria in systems containing a gaseous phase, condensed phase solutions, and condensed phases of invariant and variable stoichiometry. Either a constant total gas volume or a constant total pressuremore » can be assumed. Unit activities for condensed phases and ideality for solutions are assumed, although nonideal systems can be handled provided activity coefficient relationships are available.« less

  15. Dynamic imaging with electron microscopy

    ScienceCinema (OSTI)

    Campbell, Geoffrey; McKeown, Joe; Santala, Melissa

    2014-05-30

    Livermore researchers have perfected an electron microscope to study fast-evolving material processes and chemical reactions. By applying engineering, microscopy, and laser expertise to the decades-old technology of electron microscopy, the dynamic transmission electron microscope (DTEM) team has developed a technique that can capture images of phenomena that are both very small and very fast. DTEM uses a precisely timed laser pulse to achieve a short but intense electron beam for imaging. When synchronized with a dynamic event in the microscope's field of view, DTEM allows scientists to record and measure material changes in action. A new movie-mode capability, which earned a 2013 R&D 100 Award from R&D Magazine, uses up to nine laser pulses to sequentially capture fast, irreversible, even one-of-a-kind material changes at the nanometer scale. DTEM projects are advancing basic and applied materials research, including such areas as nanostructure growth, phase transformations, and chemical reactions.

  16. Theoretical studies of the dynamics of chemical reactions

    SciTech Connect (OSTI)

    Wagner, A.F.

    1993-12-01

    Recent research effort has focussed on several reactions pertinent to combustion. The formation of the formyl radical from atomic hydrogen and carbon monoxide, recombination of alkyl radicals and halo-alkyl radicals with halogen atoms, and the thermal dissociation of hydrogen cyanide and acetylene have been studied by modeling. In addition, the inelastic collisions of NCO with helium have been investigated.

  17. Photodissociation Dynamics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Photodissociation Dynamics - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Energy Defense Waste Management Programs Advanced

  18. NETL - Chemical Looping Reactor

    SciTech Connect (OSTI)

    2013-07-24

    NETL's Chemical Looping Reactor unit is a high-temperature integrated CLC process with extensive instrumentation to improve computational simulations. A non-reacting test unit is also used to study solids flow at ambient temperature. The CLR unit circulates approximately 1,000 pounds per hour at temperatures around 1,800 degrees Fahrenheit.

  19. NETL - Chemical Looping Reactor

    ScienceCinema (OSTI)

    None

    2014-06-26

    NETL's Chemical Looping Reactor unit is a high-temperature integrated CLC process with extensive instrumentation to improve computational simulations. A non-reacting test unit is also used to study solids flow at ambient temperature. The CLR unit circulates approximately 1,000 pounds per hour at temperatures around 1,800 degrees Fahrenheit.

  20. Category:Chemical Logging | Open Energy Information

    Open Energy Info (EERE)

    Chemical Logging Jump to: navigation, search Geothermalpower.jpg Looking for the Chemical Logging page? For detailed information on Chemical Logging, click here. Category:Chemical...

  1. Earth materials and earth dynamics

    SciTech Connect (OSTI)

    Bennett, K; Shankland, T.

    2000-11-01

    In the project ''Earth Materials and Earth Dynamics'' we linked fundamental and exploratory, experimental, theoretical, and computational research programs to shed light on the current and past states of the dynamic Earth. Our objective was to combine different geological, geochemical, geophysical, and materials science analyses with numerical techniques to illuminate active processes in the Earth. These processes include fluid-rock interactions that form and modify the lithosphere, non-linear wave attenuations in rocks that drive plate tectonics and perturb the earth's surface, dynamic recrystallization of olivine that deforms the upper mantle, development of texture in high-pressure olivine polymorphs that create anisotropic velocity regions in the convecting upper mantle and transition zone, and the intense chemical reactions between the mantle and core. We measured physical properties such as texture and nonlinear elasticity, equation of states at simultaneous pressures and temperatures, magnetic spins and bonding, chemical permeability, and thermal-chemical feedback to better characterize earth materials. We artificially generated seismic waves, numerically modeled fluid flow and transport in rock systems and modified polycrystal plasticity theory to interpret measured physical properties and integrate them into our understanding of the Earth. This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL).

  2. Chemical Supply Chain Analysis | NISAC

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    NISACCapabilitiesChemical Supply Chain Analysis content top Chemical Supply Chain Analysis NISAC has developed a range of capabilities for analyzing the consequences of disruptions to the chemical manufacturing industry. Each capability provides a different but complementary perspective on the questions of interest-questions like Given an event, will the entire chemical sector be impacted or just parts? Which chemicals, plants, and complexes could be impacted? In which regions of the country?

  3. Chemical segregation in metallic glass nanowires

    SciTech Connect (OSTI)

    Zhang, Qi; Li, Mo; Li, Qi-Kai

    2014-11-21

    Nanowires made of metallic glass have been actively pursued recently due to the superb and unique properties over those of the crystalline materials. The amorphous nanowires are synthesized either at high temperature or via mechanical disruption using focused ion beam. These processes have potential to cause significant changes in structure and chemical concentration, as well as formation of defect or imperfection, but little is known to date about the possibilities and mechanisms. Here, we report chemical segregation to surfaces and its mechanisms in metallic glass nanowires made of binary Cu and Zr elements from molecular dynamics simulation. Strong concentration deviation are found in the nanowires under the conditions similar to these in experiment via focused ion beam processing, hot imprinting, and casting by rapid cooling from liquid state. Our analysis indicates that non-uniform internal stress distribution is a major cause for the chemical segregation, especially at low temperatures. Extension is discussed for this observation to multicomponent metallic glass nanowires as well as the potential applications and side effects of the composition modulation. The finding also points to the possibility of the mechanical-chemical process that may occur in different settings such as fracture, cavitation, and foams where strong internal stress is present in small length scales.

  4. Scattering Dynamics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Scattering Dynamics - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Energy Defense Waste Management Programs Advanced Nuclear

  5. Electro-Chemical Processes

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Electro-Chemical Processes - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Energy Defense Waste Management Programs Advanced

  6. 2. Chemical Kinetics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4 Lecture) Chung K. Law Robert H. Goddard Professor Princeton University Princeton-CEFRC-Combustion Institute Summer School on Combustion June 20-24, 2016 1 Day 4: Laminar Premixed Flames 1. The standard premixed flame 1. Phenomenological and asymptotic analyses 2. Parametric dependence 3. Chemical structure 2. Limit phenomena 1. The S-curve concept 2. Extinction through volumetric heat loss 3. Aerodynamics of flames 1. Hydrodynamic stretch 2. Flame stretch 3. Flamefront instabilities 2 1. The

  7. Spectroscopic probes of vibrationally excited molecules at chemically significant energies

    SciTech Connect (OSTI)

    Rizzo, T.R.

    1993-12-01

    This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.

  8. CHEMICAL STORAGE: MYTHS VERSUS REALITY

    SciTech Connect (OSTI)

    Simmons, F

    2007-03-19

    A large number of resources explaining proper chemical storage are available. These resources include books, databases/tables, and articles that explain various aspects of chemical storage including compatible chemical storage, signage, and regulatory requirements. Another source is the chemical manufacturer or distributor who provides storage information in the form of icons or color coding schemes on container labels. Despite the availability of these resources, chemical accidents stemming from improper storage, according to recent reports (1) (2), make up almost 25% of all chemical accidents. This relatively high percentage of chemical storage accidents suggests that these publications and color coding schemes although helpful, still provide incomplete information that may not completely mitigate storage risks. This manuscript will explore some ways published storage information may be incomplete, examine the associated risks, and suggest methods to help further eliminate chemical storage risks.

  9. Devices for collecting chemical compounds

    DOE Patents [OSTI]

    Scott, Jill R; Groenewold, Gary S

    2013-12-24

    A device for sampling chemical compounds from fixed surfaces and related methods are disclosed. The device may include a vacuum source, a chamber and a sorbent material. The device may utilize vacuum extraction to volatilize the chemical compounds from a fixed surface so that they may be sorbed by the sorbent material. The sorbent material may then be analyzed using conventional thermal desorption/gas chromatography/mass spectrometry (TD/GC/MS) instrumentation to determine presence of the chemical compounds. The methods may include detecting release and presence of one or more chemical compounds and determining the efficacy of decontamination. The device may be useful in collection and analysis of a variety of chemical compounds, such as residual chemical warfare agents, chemical attribution signatures and toxic industrial chemicals.

  10. Chemical kinetics modeling

    SciTech Connect (OSTI)

    Westbrook, C.K.; Pitz, W.J.

    1993-12-01

    This project emphasizes numerical modeling of chemical kinetics of combustion, including applications in both practical combustion systems and in controlled laboratory experiments. Elementary reaction rate parameters are combined into mechanisms which then describe the overall reaction of the fuels being studied. Detailed sensitivity analyses are used to identify those reaction rates and product species distributions to which the results are most sensitive and therefore warrant the greatest attention from other experimental and theoretical research programs. Experimental data from a variety of environments are combined together to validate the reaction mechanisms, including results from laminar flames, shock tubes, flow systems, detonations, and even internal combustion engines.

  11. Chemical Processing Qualification Standard

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    6-2010 February 2010 DOE STANDARD CHEMICAL PROCESSING QUALIFICATION STANDARD DOE Defense Nuclear Facilities Technical Personnel U.S. Department of Energy AREA TRNG Washington, D.C. 20585 DISTRIBUTION STATEMENT A. Approved for public release; distribution is unlimited. DOE-STD-1176-2010 ii This document is available on the Department of Energy Technical Standards Program Web Site at http://www.hss.energy.gov/nuclearsafety/ns/techstds DOE-STD-1176-2010 iv INTENTIONALLY BLANK DOE-STD-1176-2010 v

  12. Chemical sensing flow probe

    DOE Patents [OSTI]

    Laguna, George R.; Peter, Frank J.; Butler, Michael A.

    1999-01-01

    A new chemical probe determines the properties of an analyte using the light absorption of the products of a reagent/analyte reaction. The probe places a small reaction volume in contact with a large analyte volume. Analyte diffuses into the reaction volume. Reagent is selectively supplied to the reaction volume. The light absorption of the reaction in the reaction volume indicates properties of the original analyte. The probe is suitable for repeated use in remote or hostile environments. It does not require physical sampling of the analyte or result in significant regent contamination of the analyte reservoir.

  13. Chemical sensing flow probe

    DOE Patents [OSTI]

    Laguna, G.R.; Peter, F.J.; Butler, M.A.

    1999-02-16

    A new chemical probe determines the properties of an analyte using the light absorption of the products of a reagent/analyte reaction. The probe places a small reaction volume in contact with a large analyte volume. Analyte diffuses into the reaction volume. Reagent is selectively supplied to the reaction volume. The light absorption of the reaction in the reaction volume indicates properties of the original analyte. The probe is suitable for repeated use in remote or hostile environments. It does not require physical sampling of the analyte or result in significant regent contamination of the analyte reservoir. 7 figs.

  14. Chemical sensor system

    DOE Patents [OSTI]

    Darrow, Christopher B.; Satcher, Jr., Joe H.; Lane, Stephen M.; Lee, Abraham P.; Wang, Amy W.

    2002-01-01

    An implantable chemical sensor system for medical applications is described which permits selective recognition of an analyte using an expandable biocompatible sensor, such as a polymer, that undergoes a dimensional change in the presence of the analyte. The expandable polymer is incorporated into an electronic circuit component that changes its properties (e.g., frequency) when the polymer changes dimension. As the circuit changes its characteristics, an external interrogator transmits a signal transdermally to the transducer, and the concentration of the analyte is determined from the measured changes in the circuit. This invention may be used for minimally invasive monitoring of blood glucose levels in diabetic patients.

  15. SIAM conference on applications of dynamical systems

    SciTech Connect (OSTI)

    Not Available

    1992-01-01

    A conference (Oct.15--19, 1992, Snowbird, Utah; sponsored by SIAM (Society for Industrial and Applied Mathematics) Activity Group on Dynamical Systems) was held that highlighted recent developments in applied dynamical systems. The main lectures and minisymposia covered theory about chaotic motion, applications in high energy physics and heart fibrillations, turbulent motion, Henon map and attractor, integrable problems in classical physics, pattern formation in chemical reactions, etc. The conference fostered an exchange between mathematicians working on theoretical issues of modern dynamical systems and applied scientists. This two-part document contains abstracts, conference program, and an author index.

  16. LLNL Chemical Kinetics Modeling Group

    SciTech Connect (OSTI)

    Pitz, W J; Westbrook, C K; Mehl, M; Herbinet, O; Curran, H J; Silke, E J

    2008-09-24

    The LLNL chemical kinetics modeling group has been responsible for much progress in the development of chemical kinetic models for practical fuels. The group began its work in the early 1970s, developing chemical kinetic models for methane, ethane, ethanol and halogenated inhibitors. Most recently, it has been developing chemical kinetic models for large n-alkanes, cycloalkanes, hexenes, and large methyl esters. These component models are needed to represent gasoline, diesel, jet, and oil-sand-derived fuels.

  17. Chemical heat pump

    DOE Patents [OSTI]

    Greiner, Leonard

    1984-01-01

    A chemical heat pump system is disclosed for use in heating and cooling structures such as residences or commercial buildings. The system is particularly adapted to utilizing solar energy, but also increases the efficiency of other forms of thermal energy when solar energy is not available. When solar energy is not available for relatively short periods of time, the heat storage capacity of the chemical heat pump is utilized to heat the structure, as during nighttime hours. The design also permits home heating from solar energy when the sun is shining. The entire system may be conveniently rooftop located. In order to facilitate intallation on existing structures, the absorber and vaporizer portions of the system may each be designed as flat, thin wall, thin pan vessels which materially increase the surface area available for heat transfer. In addition, this thin, flat configuration of the absorber and its thin walled (and therefore relatively flexible) construction permits substantial expansion and contraction of the absorber material during vaporization and absorption without generating voids which would interfere with heat transfer.

  18. Chemical heat pump

    DOE Patents [OSTI]

    Greiner, Leonard

    1984-01-01

    A chemical heat pump system is disclosed for use in heating and cooling structures such as residences or commercial buildings. The system is particularly adapted to utilizing solar energy, but also increases the efficiency of other forms of thermal energy when solar energy is not available. When solar energy is not available for relatively short periods of time, the heat storage capacity of the chemical heat pump is utilized to heat the structure, as during nighttime hours. The design also permits home heating from solar energy when the sun is shining. The entire system may be conveniently rooftop located. In order to faciliate installation on existing structures, the absorber and vaporizer portions of the system may each be designed as flat, thin wall, thin pan vessels which materially increase the surface area available for heat transfer. In addition, this thin, flat configuration of the absorber and its thin walled (and therefore relatively flexible) construction permits substantial expansion and contraction of the absorber material during vaporization and absorption without generating voids which would interfere with heat transfer.

  19. Chemical heat pump

    DOE Patents [OSTI]

    Greiner, Leonard

    1984-01-01

    A chemical heat pump system is disclosed for use in heating and cooling structures such as residences or commercial buildings. The system is particularly adapted to utilizing solar energy, but also increases the efficiency of other forms of thermal energy when solar energy is not available. When solar energy is not available for relatively short periods of time, the heat storage capacity of the chemical heat pump is utilized to heat the structure, as during nighttime hours. The design also permits home heating from solar energy when the sun is shining. The entire system may be conveniently rooftop located. In order to facilitate installation on existing structures, the absorber and vaporizer portions of the system may each be designed as flat, thin wall, thin pan vessels which materially increase the surface area available for heat transfer. In addition, this thin, flat configuration of the absorber and its thin walled (and therefore relatively flexible) construction permits substantial expansion and contraction of the absorber material during vaporization and absorption without generating voids which would interfere with heat transfer.

  20. Chemical heat pump

    DOE Patents [OSTI]

    Greiner, Leonard

    1981-01-01

    A chemical heat pump system is disclosed for use in heating and cooling structures such as residences or commercial buildings. The system is particularly adapted to utilizing solar energy, but also increases the efficiency of other forms of thermal energy when solar energy is not available. When solar energy is not available for relatively short periods of time, the heat storage capacity of the chemical heat pump is utilized to heat the structure, as during nighttime hours. The design also permits home heating from solar energy when the sun is shining. The entire system may be conveniently rooftop located. In order to facilitate installation on existing structures, the absorber and vaporizer portions of the system may each be designed as flat, thin wall, thin pan vessels which materially increase the surface area available for heat transfer. In addition, this thin, flat configuration of the absorber and its thin walled (and therefore relatively flexible) construction permits substantial expansion and contraction of the absorber material during vaporization and absorption without generating voids which would interfere with heat transfer.

  1. Assessing Terrorist Motivations for Attacking Critical "Chemical" Infrastructure

    SciTech Connect (OSTI)

    Ackerman, G; Bale, J; Moran, K

    2004-12-14

    ) the refinement of the DECIDe--the Determinants Effecting Critical Infrastructure Decisions--analytical framework to make the factors and dynamics identified by the study more ''usable'' in future efforts to assess terrorist intentions to target chemical-related infrastructure.

  2. Reaction dynamics in polyatomic molecular systems

    SciTech Connect (OSTI)

    Miller, W.H.

    1993-12-01

    The goal of this program is the development of theoretical methods and models for describing the dynamics of chemical reactions, with specific interest for application to polyatomic molecular systems of special interest and relevance. There is interest in developing the most rigorous possible theoretical approaches and also in more approximate treatments that are more readily applicable to complex systems.

  3. Volatile chemical reagent detector

    DOE Patents [OSTI]

    Chen, Liaohai; McBranch, Duncan; Wang, Rong; Whitten, David

    2004-08-24

    A device for detecting volatile chemical reagents based on fluorescence quenching analysis that is capable of detecting neutral electron acceptor molecules. The device includes a fluorescent material, a contact region, a light source, and an optical detector. The fluorescent material includes at least one polymer-surfactant complex. The polymer-surfactant complex is formed by combining a fluorescent ionic conjugated polymer with an oppositely charged surfactant. The polymer-surfactant complex may be formed in a polar solvent and included in the fluorescent material as a solution. Alternatively, the complex may be included in the fluorescent material as a thin film. The use of a polymer-surfactant complex in the fluorescent material allows the device to detect both neutral and ionic acceptor molecules. The use of a polymer-surfactant complex film allows the device and the fluorescent material to be reusable after exposing the fluorescent material to a vacuum for limited time.

  4. Chemical heat pump

    DOE Patents [OSTI]

    Greiner, Leonard

    1980-01-01

    A chemical heat pump system is disclosed for use in heating and cooling structures such as residences or commercial buildings. The system is particularly adapted to utilizing solar energy, but also increases the efficiency of other forms of thermal energy when solar energy is not available. When solar energy is not available for relatively short periods of time, the heat storage capacity of the chemical heat pump is utilized to heat the structure as during nighttime hours. The design also permits home heating from solar energy when the sun is shining. The entire system may be conveniently rooftop located. In order to facilitate installation on existing structures, the absorber and vaporizer portions of the system may each be designed as flat, thin wall, thin pan vessels which materially increase the surface area available for heat transfer. In addition, this thin, flat configuration of the absorber and its thin walled (and therefore relatively flexible) construction permits substantial expansion and contraction of the absorber material during vaporization and absorption without generating voids which would interfere with heat transfer. The heat pump part of the system heats or cools a house or other structure through a combination of evaporation and absorption or, conversely, condensation and desorption, in a pair of containers. A set of automatic controls change the system for operation during winter and summer months and for daytime and nighttime operation to satisfactorily heat and cool a house during an entire year. The absorber chamber is subjected to solar heating during regeneration cycles and is covered by one or more layers of glass or other transparent material. Daytime home air used for heating the home is passed at appropriate flow rates between the absorber container and the first transparent cover layer in heat transfer relationship in a manner that greatly reduce eddies and resultant heat loss from the absorbant surface to ambient atmosphere.

  5. Shanghai TL Chemical Company | Open Energy Information

    Open Energy Info (EERE)

    Shanghai TL Chemical Company Place: Shanghai, China Zip: 200240 Product: Focuses on novel chemical structure PEM and PE Resin, PEM FC materials and parts, Key chemical...

  6. Corsicana Chemical Company | Open Energy Information

    Open Energy Info (EERE)

    Corsicana Chemical Company Jump to: navigation, search Name: Corsicana Chemical Company Place: Corsicana, Texas Zip: 75110 Product: Chemical company and biodiesel producer in...

  7. Atlanta Chemical Engineering LLC | Open Energy Information

    Open Energy Info (EERE)

    Atlanta Chemical Engineering LLC Jump to: navigation, search Logo: Atlanta Chemical Engineering LLC Name: Atlanta Chemical Engineering LLC Place: Marietta, Georgia Country: United...

  8. chemical_methods | netl.doe.gov

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical Methods Chemical methods focus mainly on alkaline-surfactant-polymer (ASP) processes that involve the injection of micellar-polymers into the reservoir. Chemical flooding ...

  9. Gas phase chemical detection with an integrated chemical analysis system

    SciTech Connect (OSTI)

    CASALNUOVO,STEPHEN A.; FRYE-MASON,GREGORY CHARLES; KOTTENSTETTE,RICHARD; HELLER,EDWIN J.; MATZKE,CAROLYN M.; LEWIS,PATRICK R.; MANGINELL,RONALD P.; BACA,ALBERT G.; HIETALA,VINCENT M.

    2000-04-12

    Microfabrication technology has been applied to the development of a miniature, multi-channel gas phase chemical laboratory that provides fast response, small size, and enhanced versatility and chemical discrimination. Each analysis channel includes a sample preconcentrator followed by a gas chromatographic separator and a chemically selective surface acoustic wave detector array to achieve high sensitivity and selectivity. The performance of the components, individually and collectively, is described.

  10. Beamline 6.0.2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    0.2 Beamline 6.0.2 Print Tuesday, 20 October 2009 08:40 UltrafastFemtosecond Dynamics Soft X Ray Scientific disciplines: Chemical dynamics, materials science, surfaces, interfaces...

  11. Gas Phase Chemical Detection with an Integrated Chemical Analysis System

    SciTech Connect (OSTI)

    Baca, Albert G.; Casalnuovo, Stephen A.; Frye-Mason, Gregory C.; Heller, Edwin J.; Hietala, Susan L.; Hietala, Vincent M.; Kottenstette, Richard J.; Lewis, Patrick R.; Manginell, Ronald P.; Matzke, Carloyn M.; Reno, John L.; Sasaki, Darryl Y.; Schubert, W. Kent

    1999-07-08

    Microfabrication technology has been applied to the development of a miniature, multi-channel gas phase chemical laboratory that provides fast response, small size, and enhanced versatility and chemical discrimination. Each analysis channel includes a sample concentrator followed by a gas chromatographic separator and a chemically selective surface acoustic wave detector array to achieve high sensitivity and selectivity. The performance of the components, individually and collectively, is described. The design and performance of novel micromachined acoustic wave devices, with the potential for improved chemical sensitivity, are also described.

  12. Storage by Scientific Discipline

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Heat & Cool » Water Heating » Storage Water Heaters Storage Water Heaters Consider energy efficiency when selecting a conventional storage water heater to avoid paying more over its lifetime. | Photo courtesy of ©iStockphoto/JulNichols. Consider energy efficiency when selecting a conventional storage water heater to avoid paying more over its lifetime. | Photo courtesy of ©iStockphoto/JulNichols. Conventional storage water heaters remain the most popular type of water heating system

  13. ARM - Measurement - Inorganic chemical composition

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    govMeasurementsInorganic chemical composition ARM Data Discovery Browse Data Comments? We would love to hear from you! Send us a note below or call us at 1-888-ARM-DATA. Send Measurement : Inorganic chemical composition The chemical composition of an aerosol, with the exception of those with hydrocarbons, and usually including carbides, oxides of carbon, metallic carbonates, carbon sulfur compounds, and carbon nitrogen compounds. Categories Aerosols Instruments The above measurement is

  14. Enhancing chemical reactions

    DOE Patents [OSTI]

    Morrey, John R.

    1978-01-01

    Methods of enhancing selected chemical reactions. The population of a selected high vibrational energy state of a reactant molecule is increased substantially above its population at thermal equilibrium by directing onto the molecule a beam of radiant energy from a laser having a combination of frequency and intensity selected to pump the selected energy state, and the reaction is carried out with the temperature, pressure, and concentrations of reactants maintained at a combination of values selected to optimize the reaction in preference to thermal degradation by transforming the absorbed energy into translational motion. The reaction temperature is selected to optimize the reaction. Typically a laser and a frequency doubler emit radiant energy at frequencies of .nu. and 2.nu. into an optical dye within an optical cavity capable of being tuned to a wanted frequency .delta. or a parametric oscillator comprising a non-centrosymmetric crystal having two indices of refraction, to emit radiant energy at the frequencies of .nu., 2.nu., and .delta. (and, with a parametric oscillator, also at 2.nu.-.delta.). Each unwanted frequency is filtered out, and each desired frequency is focused to the desired radiation flux within a reaction chamber and is reflected repeatedly through the chamber while reactants are fed into the chamber and reaction products are removed therefrom.

  15. Chemical Stockpile Disposal Program

    SciTech Connect (OSTI)

    Krummel, J.R.; Policastro, A.J.; Olshansky, S.J.; McGinnis, L.D.

    1990-10-01

    As part of the Chemical Stockpile Disposal Program mandated by Public Law 99--145 (Department of Defense Authorization Act), an independent review is presented of the US Army Phase I environmental report for the disposal program at the Umatilla Depot Activity (UMDA) in Hermiston, Oregon. The Phase I report addressed new and additional concerns not incorporated in the final programmatic environmental impact statement (FPEIS). Those concerns were addressed by examining site-specific data for the Umatilla Depot Activity and by recommending the scope and content of a more detailed site-specific study. This independent review evaluates whether the new site-specific data presented in the Phase I report would alter the decision in favor of on-site disposal that was reached in the FPEIS, and whether the recommendations for the scope and content of the site-specific study are adequate. Based on the methods and assumptions presented in the FPEIS, the inclusion of more detailed site-specific data in the Phase I report does not change the decision reached in the FPEIS (which favored on-site disposal at UMDA). It is recommended that alternative assumptions about meteorological conditions be considered and that site-specific data on water, ecological, socioeconomic, and cultural resources; seismicity; and emergency planning and preparedness be considered explicitly in the site-specific EIS decision-making process. 7 refs., 1 fig.

  16. Chemical Logging | Open Energy Information

    Open Energy Info (EERE)

    concentrations.1 Use in Geothermal Exploration During a chemical logging study at the Raft River Geothermal Test Site, returned drilling fluid samples were collected every...

  17. FAQS Reference Guide- Chemical Processing

    Office of Energy Efficiency and Renewable Energy (EERE)

    This reference guide addresses the competency statements in the February 2010 edition of DOE-STD-1176-2010, Chemical Processing Functional Area Qualification Standard.

  18. Chemical substructure analysis in toxicology

    SciTech Connect (OSTI)

    Beauchamp, R.O. Jr.

    1990-12-31

    A preliminary examination of chemical-substructure analysis (CSA) demonstrates the effective use of the Chemical Abstracts compound connectivity file in conjunction with the bibliographic file for relating chemical structures to biological activity. The importance of considering the role of metabolic intermediates under a variety of conditions is illustrated, suggesting structures that should be examined that may exhibit potential activity. This CSA technique, which utilizes existing large files accessible with online personal computers, is recommended for use as another tool in examining chemicals in drugs. 2 refs., 4 figs.

  19. Chemical Looping | Open Energy Information

    Open Energy Info (EERE)

    to convert fossil fuels to electricity and provide carbon capture without significant efficiency or cost penalties. Chemical looping combustion is very similar to oxy-fuel...

  20. Multidimensional simulation and chemical kinetics development...

    Office of Environmental Management (EM)

    Multidimensional simulation and chemical kinetics development for high efficiency clean combustion engines Multidimensional simulation and chemical kinetics development for high ...

  1. FAQS Gap Analysis Qualification Card - Chemical Processing |...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Chemical Processing FAQS Gap Analysis Qualification Card - Chemical Processing Functional Area Qualification Standard Gap Analysis Qualification Cards outline the differences ...

  2. Boltzmann equation solver adapted to emergent chemical non-equilibrium

    SciTech Connect (OSTI)

    Birrell, Jeremiah; Wilkening, Jon; Rafelski, Johann

    2015-01-15

    We present a novel method to solve the spatially homogeneous and isotropic relativistic Boltzmann equation. We employ a basis set of orthogonal polynomials dynamically adapted to allow for emergence of chemical non-equilibrium. Two time dependent parameters characterize the set of orthogonal polynomials, the effective temperature T(t) and phase space occupation factor ?(t). In this first paper we address (effectively) massless fermions and derive dynamical equations for T(t) and ?(t) such that the zeroth order term of the basis alone captures the particle number density and energy density of each particle distribution. We validate our method and illustrate the reduced computational cost and the ability to easily represent final state chemical non-equilibrium by studying a model problem that is motivated by the physics of the neutrino freeze-out processes in the early Universe, where the essential physical characteristics include reheating from another disappearing particle component (e{sup }-annihilation)

  3. Dynamic Testing of Gasifier Refractory

    SciTech Connect (OSTI)

    Michael D. Mann; Devdutt Shukla; John P. Hurley

    2003-09-27

    The University of North Dakota (UND) Chemical Engineering Department in conjunction with the UND Energy & Environmental Research Center (EERC) have initiated a program to thoroughly examine the combined chemical (reaction and phase change) and physical (erosion) effects experienced by a variety of refractory materials during both normal operation and thermal cycling under slagging coal gasification conditions. The goal of this work is to devise a mechanism of refractory loss under these conditions. The controlled-atmospheric dynamic corrodent application furnace (CADCAF) is being utilized to simulate refractory/slag interactions under dynamic conditions that more realistically simulate the environment in a slagging coal gasifier than any of the static tests used previously by refractory manufacturers and researchers. Shakedown testing of the CADCAF is in progress. Samples of slag and refractory from the Tampa Electric Polk Power Station have been obtained for testing in the CADCAF. The slag has been dried and sieved to the size needed for our flowing slag corrosion tests. Testing is expected to begin in October.

  4. Dynamic Testing of Gasifier Refractory

    SciTech Connect (OSTI)

    Michael D. Mann; Devdutt Shukla; Xi Hong; John P. Hurley

    2004-09-27

    The University of North Dakota (UND) Chemical Engineering Department in conjunction with the UND Energy & Environmental Research Center (EERC) have initiated a program to thoroughly examine the combined chemical (reaction and phase change) and physical (erosion) effects experienced by a variety of refractory materials during both normal operation and thermal cycling under slagging coal gasification conditions. The goal of this work is to devise a mechanism of refractory loss under these conditions. The controlled-atmospheric dynamic corrodent application furnace (CADCAF) is being utilized to simulate refractory/slag interactions under dynamic conditions that more realistically simulate the environment in a slagging coal gasifier than any of the static tests used previously by refractory manufacturers and researchers. Shakedown testing of the CADCAF has been completed. Samples of slag and refractory from the Tampa Electric Polk Power Station have been obtained for testing in the CADCAF. The slag has been dried and sieved to the size needed for our flowing slag corrosion tests. Screening tests are in currently in progress. Detailed analysis of corrosion rates from the first tests is in progress.

  5. Ultrafast studies of solution dynamics

    SciTech Connect (OSTI)

    Woodruff, W.H.; Dyer, R.B.; Callender, R.H.

    1997-10-01

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). Fast chemical dynamics generally must be initiated photochemically. This limits the applicability of modern laser methods for following the structural changes that occur during chemical and biological reactions to those systems that have an electronic chromophore that has a significant yield of photoproduct when excited. This project has developed a new and entirely general approach to ultrafast initiation of reactions in solution: laser-induced temperature jump (T-jump). The results open entire new fields of study of ultrafast molecular dynamics in solution. The authors have demonstrated the T-jump technique on time scales of 50 ps and longer, and have applied it to study of the fast events in protein folding. They find that a general lifetime of alpha-helix formation is ca 100 ns, and that tertiary folds (in apomyoglobin) form in ca 100 {mu}s.

  6. Chemical Management Volume 3 of 3 - Consolidated Chemical User...

    Office of Environmental Management (EM)

    ... Code NFPA 45 (2004), Standard on Fire Protection for Laboratories Using Chemicals NFPA 51 (1997), Standard for the Design and Installation of Oxygen-Fuel Gas Systems NFPA 55 ...

  7. Chemically Induced Surface Evolutions with Level Sets

    Energy Science and Technology Software Center (OSTI)

    2006-11-17

    ChISELS is used for the theoretical modeling of detailed surface chemistry and consomitant surface evolutions occurring during microsystem fabrication processes conducted at low pressures. Examples include physical vapor deposition (PVD), low pressure chemical vapor deposition (PECVD), and plasma etching. Evolving interfaces are represented using the level-set method and the evolution equations time integrated using a Semi-Lagrangian approach. A Ballistic transport model is employed to solve for the fluxes incident on each of the surface elements.more » Surface chemistry leading to etching or deposition is computed by either coupling to Surface Chemkin (a commercially available code) or by providing user defined subroutines. The computational meshes used are quad-trees (2-D) and oct-trees (3-D), constructed such that grid refinement is localized to regions near the surface interfaces. As the interface evolves, the mesh is dynamically reconstructed as needed for the grid to remain fine only around the interface. For parallel computation, a domain decomposition scheme with dynamic load balancing is used to distribute the computational work across processors.« less

  8. Chemical Microsensors For Detection Of Explosives And Chemical Warfare Agents

    DOE Patents [OSTI]

    Yang, Xiaoguang; Swanson, Basil I.

    2001-11-13

    An article of manufacture is provided including a substrate having an oxide surface layer and a layer of a cyclodextrin derivative chemically bonded to said substrate, said layer of a cyclodextrin derivative adapted for the inclusion of selected compounds, e.g., nitro-containing organic compounds, therewith. Such an article can be a chemical microsensor capable of detecting a resultant mass change from inclusion of the nitro-containing organic compound.

  9. Method of forming a chemical composition

    DOE Patents [OSTI]

    Bingham, Dennis N.; Wilding, Bruce M.; Klingler, Kerry M.; Zollinger, William T.; Wendt, Kraig M.

    2007-10-09

    A method of forming a chemical composition such as a chemical hydride is described and which includes the steps of selecting a composition having chemical bonds and which is capable of forming a chemical hydride; providing a source of hydrogen; and exposing the selected composition to an amount of ionizing radiation to encourage the changing of the chemical bonds of the selected composition, and chemically reacting the selected composition with the source of hydrogen to facilitate the formation of a chemical hydride.

  10. Non-planar chemical preconcentrator

    DOE Patents [OSTI]

    Manginell, Ronald P.; Adkins, Douglas R.; Sokolowski, Sara S.; Lewis, Patrick R.

    2006-10-10

    A non-planar chemical preconcentrator comprises a high-surface area, low mass, three-dimensional, flow-through sorption support structure that can be coated or packed with a sorptive material. The sorptive material can collect and concentrate a chemical analyte from a fluid stream and rapidly release it as a very narrow temporal plug for improved separations in a microanalytical system. The non-planar chemical preconcentrator retains most of the thermal and fabrication benefits of a planar preconcentrator, but has improved ruggedness and uptake, while reducing sorptive coating concerns and extending the range of collectible analytes.

  11. Chemical microreactor and method thereof

    DOE Patents [OSTI]

    Morse, Jeffrey D.; Jankowski, Alan

    2011-08-09

    A method for forming a chemical microreactor includes forming at least one capillary microchannel in a substrate having at least one inlet and at least one outlet, integrating at least one heater into the chemical microreactor, interfacing the capillary microchannel with a liquid chemical reservoir at the inlet of the capillary microchannel, and interfacing the capillary microchannel with a porous membrane near the outlet of the capillary microchannel, the porous membrane being positioned beyond the outlet of the capillary microchannel, wherein the porous membrane has at least one catalyst material imbedded therein.

  12. Mass-sensitive chemical preconcentrator

    DOE Patents [OSTI]

    Manginell, Ronald P.; Adkins, Douglas R.; Lewis, Patrick R.

    2007-01-30

    A microfabricated mass-sensitive chemical preconcentrator actively measures the mass of a sample on an acoustic microbalance during the collection process. The microbalance comprises a chemically sensitive interface for collecting the sample thereon and an acoustic-based physical transducer that provides an electrical output that is proportional to the mass of the collected sample. The acoustic microbalance preferably comprises a pivot plate resonator. A resistive heating element can be disposed on the chemically sensitive interface to rapidly heat and release the collected sample for further analysis. Therefore, the mass-sensitive chemical preconcentrator can optimize the sample collection time prior to release to enable the rapid and accurate analysis of analytes by a microanalytical system.

  13. Chemical Science | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Chemical Science Chemical Science Plant fatty acids are used in a vast range of products, from polymers to plastics and soaps to industrial feed stocks -- making up an estimated $150 billion market annually. A new discovery of inserting double bonds in the fatty acids could show the way to the designer production of plant fatty acids, and, in turn, to new industrial applications and new products. <a href

  14. Coatings with controlled porosity and chemical properties

    DOE Patents [OSTI]

    Frye, Gregory C.; Brinker, C. Jeffrey; Doughty, Daniel H.; Bein, Thomas; Moller, Karin

    1996-01-01

    Coatings and sensors having both steric and chemical selectivity. Controlled porosity provides the steric selectivity, whereas chemically tailored film properties, using controlled composition or modification by coupling agents, chemical species replacement, or chemical species within pores, provide the chemical selectivity. Single or multiple layers may be provided.

  15. Coatings with controlled porosity and chemical properties

    DOE Patents [OSTI]

    Frye, G.C.; Brinker, C.J.; Doughty, D.H.; Bein, T.; Moller, K.

    1996-12-31

    Coatings and sensors are disclosed having both steric and chemical selectivity. Controlled porosity provides the steric selectivity, whereas chemically tailored film properties, using controlled composition or modification by coupling agents, chemical species replacement, or chemical species within pores, provide the chemical selectivity. Single or multiple layers may be provided. 7 figs.

  16. Coatings with controlled porosity and chemical properties

    DOE Patents [OSTI]

    Frye, G.C.; Brinker, C.J.; Doughty, D.H.; Bein, T.; Moller, K.

    1993-07-06

    Coatings and sensors are described having both steric and chemical selectivity. Controlled porosity provides the steric selectivity, whereas chemically tailored film properties, using controlled composition or modification by coupling agents, chemical species replacement, or chemical species within pores, provide the chemical selectivity. Single or multiple layers may be provided.

  17. Coatings with controlled porosity and chemical properties

    DOE Patents [OSTI]

    Frye, Gregory C.; Brinker, C. Jeffrey; Doughty, Daniel H.; Bein, Thomas; Moller, Karin

    1993-01-01

    Coatings and sensors having both steric and chemical selectivity. Controlled porosity provides the steric selectivity, whereas chemically tailored film properties, using controlled composition or modification by coupling agents, chemical species replacement, or chemical species within pores, provide the chemical selectivity. Single or multiple layers may be provided.

  18. Integrated Chemical Geothermometry System for Geothermal Exploration |

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Department of Energy Chemical Geothermometry System for Geothermal Exploration Integrated Chemical Geothermometry System for Geothermal Exploration DOE Geothermal Peer Review 2010 - Presentation. Develop practical and reliable system to predict geothermal reservoir temperatures from integrated chemical analyses of spring and well fluids. tracers_spycher_integrated_chemical.pdf (272.32 KB) More Documents & Publications Integrated Chemical Geothermometry System for Geothermal Exploration

  19. Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    | Argonne Leadership Computing Facility Computationally Efficient Multiconfigurational Reactive Molecular Dynamics Authors: Takefumi Yamashita, Yuxing Peng, Chris Knight, Gregory A. Voth It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to initial

  20. Molecular beam studies of reaction dynamics

    SciTech Connect (OSTI)

    Lee, Y.T.

    1993-12-01

    The major thrust of this research project is to elucidate detailed dynamics of simple elementary reactions that are theoretically important and to unravel the mechanism of complex chemical reactions or photochemical processes that play important roles in many macroscopic processes. Molecular beams of reactants are used to study individual reactive encounters between molecules or to monitor photodissociation events in a collision-free environment. Most of the information is derived from measurement of the product fragment energy, angular, and state distributions. Recent activities are centered on the mechanisms of elementary chemical reactions involving oxygen atoms with unsaturated hydrocarbons, the dynamics of endothermic substitution reactions, the dependence of the chemical reactivity of electronically excited atoms on the alignment of excited orbitals, the primary photochemical processes of polyatomic molecules, intramolecular energy transfer of chemically activated and locally excited molecules, the energetics of free radicals that are important to combustion processes, the infrared-absorption spectra of carbonium ions and hydrated hydronium ions, and bond-selective photodissociation through electric excitation.

  1. Ultrafast Core-Hole Induced Dynamics in Water

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Core-Hole Induced Dynamics in Water Print A thorough understanding of the chemical processes that are initiated when radiation interacts with aqueous systems is essential for many diverse fields, from condensed matter physics to medicine to environmental science. An incoming photon with enough energy to produce a core hole in a water molecule sets off motions that can affect bonding configurations, which in turn affect subsequent chemical-reaction pathways. However, it is a fundamental

  2. Ultrafast Core-Hole Induced Dynamics in Water

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Core-Hole Induced Dynamics in Water Print A thorough understanding of the chemical processes that are initiated when radiation interacts with aqueous systems is essential for many diverse fields, from condensed matter physics to medicine to environmental science. An incoming photon with enough energy to produce a core hole in a water molecule sets off motions that can affect bonding configurations, which in turn affect subsequent chemical-reaction pathways. However, it is a fundamental

  3. Ultrafast Core-Hole Induced Dynamics in Water

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Core-Hole Induced Dynamics in Water Print A thorough understanding of the chemical processes that are initiated when radiation interacts with aqueous systems is essential for many diverse fields, from condensed matter physics to medicine to environmental science. An incoming photon with enough energy to produce a core hole in a water molecule sets off motions that can affect bonding configurations, which in turn affect subsequent chemical-reaction pathways. However, it is a fundamental

  4. Ultrafast Core-Hole Induced Dynamics in Water

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Core-Hole Induced Dynamics in Water Print A thorough understanding of the chemical processes that are initiated when radiation interacts with aqueous systems is essential for many diverse fields, from condensed matter physics to medicine to environmental science. An incoming photon with enough energy to produce a core hole in a water molecule sets off motions that can affect bonding configurations, which in turn affect subsequent chemical-reaction pathways. However, it is a fundamental

  5. Ultrafast Core-Hole Induced Dynamics in Water

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Core-Hole Induced Dynamics in Water Print A thorough understanding of the chemical processes that are initiated when radiation interacts with aqueous systems is essential for many diverse fields, from condensed matter physics to medicine to environmental science. An incoming photon with enough energy to produce a core hole in a water molecule sets off motions that can affect bonding configurations, which in turn affect subsequent chemical-reaction pathways. However, it is a fundamental

  6. Hanwha Chemical Corp | Open Energy Information

    Open Energy Info (EERE)

    Chemical Corp Jump to: navigation, search Name: Hanwha Chemical Corp Place: Seoul, Seoul, Korea (Republic) Zip: 100-797 Product: Korea-based manufacturer of synthetic resins and...

  7. Silicon Chemical Corp SCC | Open Energy Information

    Open Energy Info (EERE)

    Corp SCC Jump to: navigation, search Name: Silicon Chemical Corp (SCC) Place: Vancouver, Washington State Zip: 98687 Product: US manufacturer of polysilicon and silicon chemical...

  8. Heilongjiang Fengrui Chemical Group | Open Energy Information

    Open Energy Info (EERE)

    Fengrui Chemical Group Jump to: navigation, search Name: Heilongjiang Fengrui Chemical Group Place: Shuangyashan, Heilongjiang Province, China Product: A Chinese bioethanol...

  9. Chemical incident economic impact analysis methodology. (Technical...

    Office of Scientific and Technical Information (OSTI)

    Chemical incident economic impact analysis methodology. Citation Details In-Document Search Title: Chemical incident economic impact analysis methodology. You are accessing a ...

  10. Dainippon Ink Chemicals Inc | Open Energy Information

    Open Energy Info (EERE)

    Jump to: navigation, search Name: Dainippon Ink & Chemicals Inc Place: Tokyo, Tokyo, Japan Zip: 103-8233 Product: Japanese diversified chemical company that primarily...

  11. Mitsui Chemicals Inc | Open Energy Information

    Open Energy Info (EERE)

    Inc Jump to: navigation, search Name: Mitsui Chemicals Inc Place: Tokyo, Tokyo, Japan Zip: 105-7117 Sector: Solar Product: Chemicals maker including plastics, industrial...

  12. MECS 2006 - Chemicals | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    documents Manufacturing Energy and Carbon Footprint Chemicals (121.71 KB) More Documents & Publications Chemicals (2010 MECS) MECS 2006 - Alumina and Aluminum MECS 2006 - Cement

  13. Fuels and Chemicals from Lignocellulosic Biomass: Valorization...

    Office of Scientific and Technical Information (OSTI)

    Fuels and Chemicals from Lignocellulosic Biomass: Valorization of Lignin. Citation Details In-Document Search Title: Fuels and Chemicals from Lignocellulosic Biomass: Valorization ...

  14. Nanoscale Chemical Imaging of a Working Catalyst

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nanoscale Chemical Imaging of a Working Catalyst Print The heterogeneous catalysts used in most chemical processes typically consist of nanoscale metal or metal oxide particles ...

  15. Nanoscale Chemical Imaging of a Working Catalyst

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nanoscale Chemical Imaging of a Working Catalyst Nanoscale Chemical Imaging of a Working Catalyst Print Wednesday, 28 January 2009 00:00 The heterogeneous catalysts used in most ...

  16. Thomas selected as American Chemical Society Fellow

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Thomas selected as ACS Fellow Thomas selected as American Chemical Society Fellow Kimberly ... first Los Alamos researcher to be named a Fellow of the American Chemical Society (ACS). ...

  17. Nanomechanical Sensor Detects and Identifies Chemical Analytes...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nanomechanical Sensor Detects and Identifies Chemical Analytes Oak Ridge National ... It can also quickly identify a potentially harmful chemical. The invention's sensitivity ...

  18. Mr. Robert Muller, Manager General Chemical Corporation

    Office of Legacy Management (LM)

    S 1997 Mr. Robert Muller, Manager General Chemical Corporation 6300 Philadelphia Pike ... Mr. D. T. Murphy of Allied Chemical Corporation, Delaware Valley Works in Marcus Hook, was ...

  19. Plutonium-238 Production Chemical Processing Evaluations (Conference...

    Office of Scientific and Technical Information (OSTI)

    Conference: Plutonium-238 Production Chemical Processing Evaluations Citation Details In-Document Search Title: Plutonium-238 Production Chemical Processing Evaluations Authors: ...

  20. Keeping Tabs on the World's Dangerous Chemicals

    Broader source: Energy.gov [DOE]

    Sandia chemical engineer Nancy Jackson has worked in laboratories around the world to help ensure that chemicals are used safely and kept secure.

  1. Chemical Safety Program | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    For Additional Information Contact: Bill R. McArthur Chemical Management Tools Chemical Compatibility Material Safety Data Sheets Protective Action Criteria (PAC) with AEGLs, ...

  2. Nanoscale Chemical Imaging of a Working Catalyst

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    catalysts for maximum selectivity and efficiency in a wide range of chemical processes. ... The measurements generated chemical contour maps for the species present. Quantitative ...

  3. Dow Chemical Co | Open Energy Information

    Open Energy Info (EERE)

    search Name: Dow Chemical Co Place: Midland, Michigan Zip: 48674 Sector: Hydro, Hydrogen Product: Michigan-based global chemical, plastic and agricultural products maker,...

  4. Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence

    SciTech Connect (OSTI)

    Davtyan, Aram; Dama, James F.; Voth, Gregory A.; Andersen, Hans C.

    2015-04-21

    Coarse-grained (CG) models of molecular systems, with fewer mechanical degrees of freedom than an all-atom model, are used extensively in chemical physics. It is generally accepted that a coarse-grained model that accurately describes equilibrium structural properties (as a result of having a well constructed CG potential energy function) does not necessarily exhibit appropriate dynamical behavior when simulated using conservative Hamiltonian dynamics for the CG degrees of freedom on the CG potential energy surface. Attempts to develop accurate CG dynamic models usually focus on replacing Hamiltonian motion by stochastic but Markovian dynamics on that surface, such as Langevin or Brownian dynamics. However, depending on the nature of the system and the extent of the coarse-graining, a Markovian dynamics for the CG degrees of freedom may not be appropriate. In this paper, we consider the problem of constructing dynamic CG models within the context of the Multi-Scale Coarse-graining (MS-CG) method of Voth and coworkers. We propose a method of converting a MS-CG model into a dynamic CG model by adding degrees of freedom to it in the form of a small number of fictitious particles that interact with the CG degrees of freedom in simple ways and that are subject to Langevin forces. The dynamic models are members of a class of nonlinear systems interacting with special heat baths that were studied by Zwanzig [J. Stat. Phys. 9, 215 (1973)]. The properties of the fictitious particles can be inferred from analysis of the dynamics of all-atom simulations of the system of interest. This is analogous to the fact that the MS-CG method generates the CG potential from analysis of equilibrium structures observed in all-atom simulation data. The dynamic models generate a non-Markovian dynamics for the CG degrees of freedom, but they can be easily simulated using standard molecular dynamics programs. We present tests of this method on a series of simple examples that demonstrate that

  5. Shared and Dynamic Libraries

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Shared and Dynamic Libraries Shared and Dynamic Libraries The Edison system can support applications that use dynamic shared libraries (DSL) on the compute nodes. Some "out-of-the-box" applications require DSLs and some popular applications like Python use DSLs as well. Using System Shared and Dynamic Libraries "System" DSLs include those that support software packages found in "typical" Linux distributions, e.g. Python and Perl. To build an application that will

  6. Shared and Dynamic Libraries

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Shared and Dynamic Libraries Shared and Dynamic Libraries The Hopper system can support applications that use dynamic shared libraries (DSL) on the compute nodes. Some "out-of-the-box" applications require DSLs and some popular applications like Python use DSLs as well. Using System Shared and Dynamic Libraries "System" DSLs include those that support software packages found in "typical" Linux distributions, e.g. Python and Perl. To build an application that will

  7. The chemical industry, by country

    SciTech Connect (OSTI)

    Not Available

    1995-03-01

    Beijing will be the site for the third ACHEMASIA, international petrochemical and chemical exhibition and conference, May 15--20, 1995. In preparation for this conference, Hydrocarbon Processing contacted executives of petrochemical/chemical industries and trade associations, seeking views on the state of the industry. The Asia-Pacific region is the center of new construction and expanded capacity and also a mixture of mature, developing and emerging petrochemical industries. Established countries must mold and grow with emerging economies as the newcomers access natural resources and develop their own petrochemical infrastructures. The following nation reports focus on product supply/demand trends, economic forecasts, new construction, etc. Space limitations prohibit publishing commentaries from all countries that have petrochemical/chemical capacity. Reports are published from the following countries: Australia, China, Japan, Korea, Malaysia, Philippines, Thailand, and Vietnam.

  8. Chemical Hygiene and Safety Plan

    SciTech Connect (OSTI)

    Berkner, K.

    1992-08-01

    The objective of this Chemical Hygiene and Safety Plan (CHSP) is to provide specific guidance to all LBL employees and contractors who use hazardous chemicals. This Plan, when implemented, fulfills the requirements of both the Federal OSHA Laboratory Standard (29 CFR 1910.1450) for laboratory workers, and the Federal OSHA Hazard Communication Standard (29 CFR 1910.1200) for non-laboratory operations (e.g., shops). It sets forth safety procedures and describes how LBL employees are informed about the potential chemical hazards in their work areas so they can avoid harmful exposures and safeguard their health. Generally, communication of this Plan will occur through training and the Plan will serve as a the framework and reference guide for that training.

  9. Uncoated microcantilevers as chemical sensors

    DOE Patents [OSTI]

    Thundat, Thomas G.

    2001-01-01

    A method and device are provided for chemical sensing using cantilevers that do not use chemically deposited, chemically specific layers. This novel device utilizes the adsorption-induced variation in the surfaces states on a cantilever. The methodology involves exciting charge carriers into or out of the surface states with photons having increasing discrete levels of energy. The excitation energy is provided as discrete levels of photon energy by scanning the wavelength of an exciting source that is illuminating the cantilever surface. When the charge carriers are excited into or out of the surface states, the cantilever bending changes due to changes in surface stress. The amount of cantilever bending with respect to an identical cantilever as a function of excitation energy is used to determine the energy levels associated with adsorbates.

  10. Ultrafast Core-Hole Induced Dynamics in Water

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Ultrafast Core-Hole Induced Dynamics in Water Ultrafast Core-Hole Induced Dynamics in Water Print Wednesday, 22 February 2006 00:00 A thorough understanding of the chemical processes that are initiated when radiation interacts with aqueous systems is essential for many diverse fields, from condensed matter physics to medicine to environmental science. An incoming photon with enough energy to produce a core hole in a water molecule sets off motions that can affect bonding configurations, which in

  11. Intramolecular and nonlinear dynamics

    SciTech Connect (OSTI)

    Davis, M.J.

    1993-12-01

    Research in this program focuses on three interconnected areas. The first involves the study of intramolecular dynamics, particularly of highly excited systems. The second area involves the use of nonlinear dynamics as a tool for the study of molecular dynamics and complex kinetics. The third area is the study of the classical/quantum correspondence for highly excited systems, particularly systems exhibiting classical chaos.

  12. Method for producing chemical energy

    DOE Patents [OSTI]

    Jorgensen, Betty S.; Danen, Wayne C.

    2004-09-21

    Fluoroalkylsilane-coated metal particles having a central metal core, a buffer layer surrounding the core, and a fluoroalkylsilane layer attached to the buffer layer are prepared by combining a chemically reactive fluoroalkylsilane compound with an oxide coated metal particle having a hydroxylated surface. The resulting fluoroalkylsilane layer that coats the particles provides them with excellent resistance to aging. The particles can be blended with oxidant particles to form energetic powder that releases chemical energy when the buffer layer is physically disrupted so that the reductant metal core can react with the oxidant.

  13. Chemical Inventory | Sample Preparation Laboratories

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chemical Inventory Use the following dropdown menus to filter the results for chemical records. To reset the results clear the entries and click "update". Facility - Any - SSRL LCLS Building - Any - 120 131 999 Room - Any - 109 113 209 257 Storage Area Storage Category Apply Title Facility Building Room Storage Area Storage Category Available to All Qty. Size Units Responsible Person 1,3-cyclohexadiene SSRL 131 209 CI L No 1 25 milliliters (ml) Tsu-Chien Weng 1,4- dioxane SSRL 120 257

  14. Drama in Dynamics: Boom, Splash, and Speed

    SciTech Connect (OSTI)

    Heather Marie Netzloff

    2004-12-19

    The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics calculations allow the simulation of time-dependent phenomena. This facilitates both comparisons with experimental data and the prediction and interpretation of details not easily obtainable from experiments. Simulations thus provide a direct link between theory and experiment, between microscopic details of a system and macroscopic observed properties. Many types of dynamics calculations exist. The most important distinction between the methods and the decision of which method to use can be described in terms of the size and type of molecule/reaction under consideration and the type and level of accuracy required in the final properties of interest. These considerations must be balanced with available computational codes and resources as simulations to mimic ''real-life'' may require many time steps. As indicated in the title, the theme of this thesis is dynamics. The goal is to utilize the best type of dynamics for the system under study while trying to perform dynamics in the most accurate way possible. As a quantum chemist, this involves some level of first principles calculations by default. Very accurate calculations of small molecules and molecular systems are now possible with relatively high-level ab initio quantum chemistry. For example, a quantum chemical potential energy surface (PES) can be developed ''on-the-fly'' with dynamic reaction path (DRP) methods. In this way a classical trajectory is developed without prior knowledge of the PES. In order to treat solvation processes and the condensed phase, large numbers of molecules are required, especially in predicting bulk behavior. The Effective Fragment Potential (EFP) method for solvation decreases the cost of a fully quantum mechanical calculation by dividing a chemical system into an ab initio region that contains the solute and an ''effective fragment'' region that contains the remaining solvent

  15. THE RADIAL METALLICITY GRADIENTS IN THE MILKY WAY THICK DISK AS FOSSIL SIGNATURES OF A PRIMORDIAL CHEMICAL DISTRIBUTION

    SciTech Connect (OSTI)

    Curir, A.; Serra, A. L.; Spagna, A.; Lattanzi, M. G.; Re Fiorentin, P.; Diaferio, A.

    2014-04-01

    In this Letter we examine the evolution of the radial metallicity gradient induced by secular processes, in the disk of an N-body Milky Way-like galaxy. We assign a [Fe/H] value to each particle of the simulation according to an initial, cosmologically motivated, radial chemical distribution and let the disk dynamically evolve for ∼6 Gyr. This direct approach allows us to take into account only the effects of dynamical evolution and to gauge how and to what extent they affect the initial chemical conditions. The initial [Fe/H] distribution increases with R in the inner disk up to R ≈ 10 kpc and decreases for larger R. We find that the initial chemical profile does not undergo major transformations after ∼6 Gyr of dynamical evolution. The final radial chemical gradients predicted by the model in the solar neighborhood are positive and of the same order as those recently observed in the Milky Way thick disk. We conclude that (1) the spatial chemical imprint at the time of disk formation is not washed out by secular dynamical processes and (2) the observed radial gradient may be the dynamical relic of a thick disk originated from a stellar population showing a positive chemical radial gradient in the inner regions.

  16. Extended range chemical sensing apparatus

    DOE Patents [OSTI]

    Hughes, Robert C. (Albuquerque, NM); Schubert, W. Kent (Albuquerque, NM)

    1994-01-01

    An apparatus for sensing chemicals over extended range of concentrations. In particular, first and second sensors each having separate, but overlapping ranges for sensing concentrations of hydrogen are provided. Preferably, the first sensor is a MOS solid state device wherein the metal electrode or gate is a nickel alloy. The second sensor is a chemiresistor comprising a nickel alloy.

  17. High energy chemical laser system

    DOE Patents [OSTI]

    Gregg, D.W.; Pearson, R.K.

    1975-12-23

    A high energy chemical laser system is described wherein explosive gaseous mixtures of a reducing agent providing hydrogen isotopes and interhalogen compounds are uniformly ignited by means of an electrical discharge, flash- photolysis or an electron beam. The resulting chemical explosion pumps a lasing chemical species, hydrogen fluoride or deuterium fluoride which is formed in the chemical reaction. The generated lasing pulse has light frequencies in the 3- micron range. Suitable interhalogen compounds include bromine trifluoride (BrF$sub 3$), bromine pentafluoride (BrF$sub 5$), chlorine monofluoride (ClF), chlorine trifluoride (ClF$sub 3$), chlorine pentafluoride (ClF$sub 5$), iodine pentafluoride (IF$sub 5$), and iodine heptafluoride (IF$sub 7$); and suitable reducing agents include hydrogen (H$sub 2$), hydrocarbons such as methane (CH$sub 4$), deuterium (D$sub 2$), and diborane (B$sub 2$H$sub 6$), as well as combinations of the gaseous compound and/or molecular mixtures of the reducing agent.

  18. Extended range chemical sensing apparatus

    DOE Patents [OSTI]

    Hughes, R.C.; Schubert, W.K.

    1994-01-18

    An apparatus is described for sensing chemicals over extended range of concentrations. In particular, first and second sensors each having separate, but overlapping ranges for sensing concentrations of hydrogen are provided. Preferably, the first sensor is a MOS solid state device wherein the metal electrode or gate is a nickel alloy. The second sensor is a chemiresistor comprising a nickel alloy. 6 figures.

  19. Use of comparative genomics approaches to characterize interspecies differences in response to environmental chemicals: Challenges, opportunities, and research needs

    SciTech Connect (OSTI)

    Burgess-Herbert, Sarah L.; Euling, Susan Y.

    2013-09-15

    A critical challenge for environmental chemical risk assessment is the characterization and reduction of uncertainties introduced when extrapolating inferences from one species to another. The purpose of this article is to explore the challenges, opportunities, and research needs surrounding the issue of how genomics data and computational and systems level approaches can be applied to inform differences in response to environmental chemical exposure across species. We propose that the data, tools, and evolutionary framework of comparative genomics be adapted to inform interspecies differences in chemical mechanisms of action. We compare and contrast existing approaches, from disciplines as varied as evolutionary biology, systems biology, mathematics, and computer science, that can be used, modified, and combined in new ways to discover and characterize interspecies differences in chemical mechanism of action which, in turn, can be explored for application to risk assessment. We consider how genetic, protein, pathway, and network information can be interrogated from an evolutionary biology perspective to effectively characterize variations in biological processes of toxicological relevance among organisms. We conclude that comparative genomics approaches show promise for characterizing interspecies differences in mechanisms of action, and further, for improving our understanding of the uncertainties inherent in extrapolating inferences across species in both ecological and human health risk assessment. To achieve long-term relevance and consistent use in environmental chemical risk assessment, improved bioinformatics tools, computational methods robust to data gaps, and quantitative approaches for conducting extrapolations across species are critically needed. Specific areas ripe for research to address these needs are recommended.

  20. Method of producing a chemical hydride

    DOE Patents [OSTI]

    Klingler, Kerry M.; Zollinger, William T.; Wilding, Bruce M.; Bingham, Dennis N.; Wendt, Kraig M.

    2007-11-13

    A method of producing a chemical hydride is described and which includes selecting a composition having chemical bonds and which is capable of forming a chemical hydride; providing a source of a hydrocarbon; and reacting the composition with the source of the hydrocarbon to generate a chemical hydride.

  1. Chemicals (2010 MECS) | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Chemicals (2010 MECS) Chemicals (2010 MECS) Manufacturing Energy and Carbon Footprint for Chemicals Sector (NAICS 325) Energy use data source: 2010 EIA MECS (with adjustments) Footprint Last Revised: February 2014 View footprints for other sectors here. Manufacturing Energy and Carbon Footprint Chemicals (125.4 KB) More Documents & Publications All Manufacturing (2010 MECS) Cement (2010 MECS) Computers, Electronics and Electrical Equipment

  2. POISON SPIDER FIELD CHEMICAL FLOOD PROJECT, WYOMING

    SciTech Connect (OSTI)

    Douglas Arnell; Malcolm Pitts; Jie Qi

    2004-11-01

    -rock compatibility, polymer injectivity, dynamic chemical retention by rock, and recommended injected polymer concentration. Average initial oil saturation was 0.796 Vp. Produced water injection recovered 53% OOIP leaving an average residual oil saturation of 0.375 Vp. Poison Spider rock was strongly water-wet with a mobility ratio for produced water displacing the 280 cp crude oil of 8.6. Core was not sensitive to either alkali or surfactant injection. Injectivity increased 60 to 80% with alkali plus surfactant injection. Low and medium molecular weight polyacrylamide polymers (Flopaam 3330S and Flopaam 3430S) dissolved in either an alkaline-surfactant solution or softened produced water injected and flowed through Poison Spider rock. Recommended injected polyacrylamide concentration is 2,100 mg/L for both polymers for a unit mobility ratio. Radial corefloods were performed to evaluate oil recovery efficiency of different chemical solutions. Waterflood oil recovery averaged 46.4 OOIP and alkaline-surfactant-polymer flood oil recovery averaged an additional 18.1% OIP for a total of 64.6% OOIP. Oil cut change due to injection of a 1.5 wt% Na{sub 2}CO{sub 3} plus 0.05 wt% Petrostep B-100 plus 0.05 wt% Stepantan AS1216 plus 2100 mg/L Flopaam 3430S was from 2% to a peak of 23.5%. Additional study might determine the impact on oil recovery of a lower polymer concentration. An alkaline-surfactant-polymer flood field implementation outline report was written.

  3. Protein Dynamics and Biocatalysis

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the physical and chemical principles of statistical mechanics and quantum mechanics, and they are implemented in computational form using techniques from computational chemistry. ...

  4. Apparatus and methods for detecting chemical permeation

    DOE Patents [OSTI]

    Vo-Dinh, Tuan

    1994-01-01

    Apparatus and methods for detecting the permeation of hazardous or toxic chemicals through protective clothing are disclosed. The hazardous or toxic chemicals of interest do not possess the spectral characteristic of luminescence. The apparatus and methods utilize a spectrochemical modification technique to detect the luminescence quenching of an indicator compound which upon permeation of the chemical through the protective clothing, the indicator is exposed to the chemical, thus indicating chemical permeation.

  5. Reaction Dynamics and Spectroscopy of Hydrocarbons in Plasma

    SciTech Connect (OSTI)

    Braams, Bastiaan J.

    2014-03-24

    This grant supported research in theoretical and computational Chemical Physics that resulted in numerous publications on fitting ab initio potential energy surfaces and dipole moment surfaces of polyatomic molecules and cations. This work made use of novel fitting methods that ensures that these surfaces are invariant with respect to all permutations of like atoms. The surfaces were used in various dynamics calculations, ranging from quantum vibrational dynamics to(quasi)classical trajectory calculations of reaction dynamics. A number of these studies were done in collaboration with experimental groups where the theoretical analyses turned out to be essential to give a proper understanding of the experimental results.

  6. Glassy dynamics of hydrogen-bonded heteroditopic molecules

    SciTech Connect (OSTI)

    Lou, Nan; Wang, Yangyang; Li, Haixia; Sokolov, Alexei P; Xiong, Huiming

    2012-01-01

    A self-complementary heteroditopic molecule composed of thymine and diamidopyridine end groups and a flexible aliphatic interconnecting chain has been synthesized. The glassy dynamics of this hydrogen-bonded supramolecule have been investigated by using dielectric and rheological measurements, in combination with infra-red spectroscopy and solid-state 13C NMR experiments. Decoupling of main dielectric relaxation from viscosity has been found in the vicinity of the glass transition and the temperature dependence of viscosity appears to be stronger than that of dielectric relaxation. The unusual dynamic decoupling phenomenon is ascribed to the chemical/dynamic heterogeneity and formation of hydrogen bonds in the supramolecules.

  7. Chemical compositions, methods of making the chemical compositions, and structures made from the chemical compositions

    SciTech Connect (OSTI)

    Yang, Lei; Cheng, Zhe; Liu, Ze; Liu, Meilin

    2015-01-13

    Embodiments of the present disclosure include chemical compositions, structures, anodes, cathodes, electrolytes for solid oxide fuel cells, solid oxide fuel cells, fuel cells, fuel cell membranes, separation membranes, catalytic membranes, sensors, coatings for electrolytes, electrodes, membranes, and catalysts, and the like, are disclosed.

  8. Toward parallel, adaptive mesh refinement for chemically reacting flow simulations

    SciTech Connect (OSTI)

    Devine, K.D.; Shadid, J.N.; Salinger, A.G. Hutchinson, S.A.; Hennigan, G.L.

    1997-12-01

    Adaptive numerical methods offer greater efficiency than traditional numerical methods by concentrating computational effort in regions of the problem domain where the solution is difficult to obtain. In this paper, the authors describe progress toward adding mesh refinement to MPSalsa, a computer program developed at Sandia National laboratories to solve coupled three-dimensional fluid flow and detailed reaction chemistry systems for modeling chemically reacting flow on large-scale parallel computers. Data structures that support refinement and dynamic load-balancing are discussed. Results using uniform refinement with mesh sequencing to improve convergence to steady-state solutions are also presented. Three examples are presented: a lid driven cavity, a thermal convection flow, and a tilted chemical vapor deposition reactor.

  9. Hydrogen bond dynamics in bulk alcohols

    SciTech Connect (OSTI)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S.

    2015-06-07

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamicsquantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquidalcoholshas attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups.

  10. Analysis of the stochastic excitability in the flow chemical reactor

    SciTech Connect (OSTI)

    Bashkirtseva, Irina

    2015-11-30

    A dynamic model of the thermochemical process in the flow reactor is considered. We study an influence of the random disturbances on the stationary regime of this model. A phenomenon of noise-induced excitability is demonstrated. For the analysis of this phenomenon, a constructive technique based on the stochastic sensitivity functions and confidence domains is applied. It is shown how elaborated technique can be used for the probabilistic analysis of the generation of mixed-mode stochastic oscillations in the flow chemical reactor.