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Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
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We encourage you to perform a real-time search of NLEBeta
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1

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

The Molecular Foundry The Molecular Foundry Lawrence Berkeley National Laboratory One Cyclotron Road Building 67 Berkeley, CA 94720 Screen reader users: click here for plain HTML Go to Google Maps Home Molecular Foundry, Berkeley, CA Loading... Map Sat Ter Did you mean a different: Did you mean a different: Did you mean a different: Add Destination - Show options Hide options Get Directions Note: Public transit coverage may not be available in this area. Molecular Foundry, Berkeley, CA A Molecular Foundry 67 Cyclotron Rd, Berkeley, CA ‎ foundry.lbl.gov 3 reviews · "Berkeley Lab. About the Foundry. What is the Molecular Foundry? Research Themes; Foundry Careers; Media Gallery; Other User Facilities external link; Contact Us" - lbl.gov Directions Search nearby more See all 14 results for Molecular Foundry, Berkeley, CA

2

Molecular Foundry  

NLE Websites -- All DOE Office Websites

Berkeley Lab Berkeley Lab A-Z Index Phone Book Jobs Search DOE Berkeley Lab Berkeley Lab A-Z Index Phone Book Jobs Search DOE About the Foundry What is the Molecular Foundry? Research Themes Foundry Careers Media Gallery Other User Facilities external link Contact Us Go News & Highlights Users People Facilities Imaging and Manipulation Nanofabrication Theory Inorganic Biological Organic NCEM external link Seminars & Events Publications The Molecular Foundry is a Department of Energy-funded nanoscience research facility that provides users from around the world with access to cutting-edge expertise and instrumentation in a collaborative, multidisciplinary environment. Call for Proposals: The next deadline for standard proposals is Through March 31, 2014 Find out more information about becoming a Molecular Foundry facilities User. 2013 Annual User Meeting Postponed - Date TBD

3

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

See the Foundry's full equipment list See the Foundry's full equipment list Nanofabrication Capabilities & Tools Major Capabilities: Instruments and Labs Zeiss Crossbeam 1540 EsB The Molecular Foundry Zeiss Cross-beam is one of the most versatile lithographic and inspection tools allowing fabrication of complex prototypes for nanoelectronics, nano-optical antenna, modifying scanning probe tips, rapid electrical contacting and many other applications. The 1500XB Cross Beam combines the Gemini field emission column (FESEM) with the Orsay Physics focused ion beam (FIB). In addition, the instrument offers a multi-channel gas injection system to allow ion and electron beam induced deposition (IBID and EBID) and chemically assisted ion beam etching (CAIBE). The tool can be used for lithographic patterning of materials or

4

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

See the Foundry's full equipment list See the Foundry's full equipment list Organic and Macromolecular Synthesis Capabilities & Tools Major Instruments and Capabilities AB SCIEX TF4800 MALDI TOF-TOF Mass Spectrometer This instrument is the tandem time-of-flight mass spectrometer systems, providing the excellent level of molecular mass coverage in the range of molecular masses 500 and 150,000 Da, high throughput, and confidence in both qualitative and quantitative analyses. The analyzer combines all of the advantages of MALDI in a flexible, easy-to-use, ultra-high-performance mass spectrometer with all the advanced capabilities of software. On-axis laser provides high sensitivity to identify and quantitate low-abundance compounds in complex samples. High-resolution precursor ion selection lets

5

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

Theory of Nanostructured Materials Theory of Nanostructured Materials The Theory of Nanostructured Materials Facility at the Molecular Foundry is focused on expanding our understanding of materials at the nanoscale. Our research connects the structural and dynamical properties of materials to their functions, such as electrical conductivity and storage, light-harvesting for electricity and fuel, or gas separation and sequestration. We develop and employ a broad range of tools, including advanced electronic-structure theory, excited-state methods, model Hamiltonians, and statistical mechanical models. This combination of approaches reveals how materials behave at the nanoscale, in pursuit of materials and devices that meet global energy and sustainability needs. Electronic structure of complex materials and interfaces for energy

6

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

See the Foundry's full equipment list See the Foundry's full equipment list Inorganic Nanostructures Capabilities & Tools Major Capabilities, Instruments and Labs Horiba Jobin Yvon LabRAM ARAMIS automated scanning confocal Raman microscope This confocal Raman microscope acquires Raman (80-4000 wavenumbers) and photoluminescence spectra (500-1600 nm) at single points or over 2- and 3-dimensional volumes. Available lasers are 532, 785, and 1064 nm. Available objectives are 10, 50, and 100x. Typical acquisition times are 0.5 s/spectrum. Mapping resolution is 1 micron, and the maximum mapping volume with the piezo stage is 200 x 200 x 200 microns. The LabRAM also features a cuvette chamber, polarizers, a variable pinhole/aperture, auto-focus, and high-frequency scanning. Spectra for multiple samples on

7

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

See the Foundry's full equipment list See the Foundry's full equipment list Imaging Capabilities & Tools Major Capabilities: Instruments and Labs JEOL 2100-F 200 kV Field-Emission Analytical Transmission Electron Microscope This instrument is equipped with an analytical pole piece, a high solid-angle EDS (energy dispersive spectroscopy) system for elemental x-ray analysis, a Gatan Tridiem spectrometer for energy-filtered imaging and spatially-resolved EELS (electron energy loss spectroscopy), a HAADF (high-angle annular dark field) STEM detector, and several digital cameras. Single and double tilt sample holders and software for TEM tomography (3D image reconstruction). Zeiss Libra 120 Cryo-TEM Zeiss Gemini Ultra-55 Analytical Field Emission Scanning Electron Microscope This microscope is used for imaging and analysis of conducting and

8

MECS 2006- Foundries  

Energy.gov (U.S. Department of Energy (DOE))

Manufacturing Energy and Carbon Footprint for Foundries (NAICS 3315) Sector with Total Energy Input, October 2012 (MECS 2006)

9

Final Environmental Assessment for Construction and Operation of the Molecular Foundry  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Final Environmental Assessment for Final Environmental Assessment for Construction and Operation of The Molecular Foundry At Ernest Orlando Lawrence Berkeley National Laboratory Berkeley, California For the U. S. Department of Energy Office of Science Office of Basic Energy Sciences (SC-10) DOE/EA-1441 February 2003 Molecular Foundry Environmental Assessment i ESA / 202211 National Environmental Policy Act (NEPA) PREFACE The National Environmental Policy Act of 1969 (NEPA) requires that Federal agencies consider the environmental consequences of their proposed actions before decisions are made. In complying with NEPA, the U.S. Department of Energy follows the Council on Environmental Quality (CEQ) regulations (40 Code of Federal Regulations [CFR ] 1500 through 1508) and

10

Foundries (2010 MECS) | Department of Energy  

Energy Savers (EERE)

for other sectors here. Manufacturing Energy and Carbon Footprint Foundries More Documents & Publications MECS 2006 - Foundries Glass and Glass Products (2010 MECS) Machinery...

11

Reduced Energy Consumption for Melting in Foundries  

E-Print Network (OSTI)

Reduced Energy Consumption for Melting in Foundries Ph.D. Thesis by Søren Skov-Hansen Supervisor-melted, and hence reduce the energy consumption for melting in foundries. Traditional gating systems are known

12

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

Imaging and Manipulation of Nanostructures Imaging and Manipulation of Nanostructures This Facility's staff applies and develops techniques to characterize and manipulate a broad variety of nanostructures, from hard to very soft matter, including liquid structures. Imaging methods span electron, optical and scanning probe microscopy, including combined electron-scanning probe and near-field optical-scanning probe instruments. In situ experiments are performed by combining microscopy with manipulation tools and controlled environments. Nanostructure characterization tools include advanced optical spectro-microscopy (linear, non-linear, tip-enhanced and pump-probe) and Auger and x-ray photoemission for surface analysis. campanile Mapping Chemical and Optoelectronic Properties at Length Scales that Matter

13

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

Nanofabrication Nanofabrication Our facility strives to gain insight into fundamental nanofabrication processes, as well as the generation of structures that control light, electron, or energy flow, and how those, and other, nanoscale structures interact with light on ultrafast time scales. Measuring plasmonic structures High yield and performance optical transformers are fabricated by nanoimprint lithography for near-field probe and ultra-resolution sub-surface imaging (a). The new ultrafast laser lab uses second harmonic generation imaging to probe the plasmonic enhancement frequency response of these and other photonic and plasmonic structures. Integrating multi-modal optical devices A new analytical device has been developed that uses a fluidic channel to deliver a specific target to a plasmonic hot spot created by a nanoantenna

14

Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

Biological Nanostructures Biological Nanostructures This facility studies the synthesis, analysis and mimicry of biological nanostructures. Expertise and capabilities are available to develop new materials based on the folding and assembly of sequence-defined, bioinspired polymers (including peptides,,nucleic acids, and peptoids). New biocompatible imaging probes based on organic dyes and functionalized inorganic nanocrystals are being developed and are available to facilitate state-of-the-art bioimaging studies. Synthetic biology techniques are used to re-engineer organisms and create hybrid biomolecules to interface with devices. Additional capabilities include synthesis, purification and characterization of bio- and biomimetic polymers, bioconjugation, and combinatorial peptide and peptoid library synthesis and screening. Protein

15

Microsoft Word - FINAL Foundry Data Management Statement 6-4-13.docx  

NLE Websites -- All DOE Office Websites (Extended Search)

MOLECULAR MOLECULAR F OUNDRY: D ATA M ANAGEMENT S TATEMENT Current Data Management Resources, Practices and Policy at the Molecular Foundry If you propose to use facilities or resources at the Molecular Foundry, please be aware of the following information, either for inclusion in your Molecular Foundry User Proposal or an associated request for DOE funds leveraging Molecular Foundry resources, which will need to contain a Data Management Plan. Currently, all Molecular Foundry Users are responsible for their own Data Management associated with their approved and active User Projects. If you have questions regarding our Data Management policy, you are encouraged to contact the User Program Manager (foundry@lbl.gov) and/or your User Project's Assigned Staff Scientist.

16

DOE - Office of Legacy Management -- American Machine and Foundry...  

Office of Legacy Management (LM)

the former American Machine & Foundry Co. site; January 6, 1995 VA.06-3 - AEC Letter; Johnson to American Machine & Foundry Company; concerning Source Material License No. C-3635;...

17

Techniques for Foundry Identification James B. Wendt  

E-Print Network (OSTI)

costs required to build semiconductor fabri- cation plants are upwards of one billion US dollars monitoring. Our key idea is to use the manifestations of process vari- ation (PV) in integrated circuits, and unique to semicon- ductor fabrication plants, for the purpose of foundry profil- Permission to make

18

Jiangsu FAW Foundry Stock Co Ltd | Open Energy Information  

Open Energy Info (EERE)

Province, China Sector: Wind energy Product: Wuxi-based JV set up between Miracle Logistics and FAW Wuxi Foundry to manufacture wind turbine castings. Coordinates: 31.574011,...

19

BENEFICIAL UTILIZATION OF USED FOUNDRY SANDS AS CONSTRUCTION MATERIALS  

E-Print Network (OSTI)

and state environmental agencies began to pay increasing attention to industrial pollution, safety and wasteBENEFICIAL UTILIZATION OF USED FOUNDRY SANDS AS CONSTRUCTION MATERIALS By Tarun R. Naik Director - 6696 Fax: (414) 229 - 6958 #12;-2- Beneficial Utilization of Used Foundry Sands as Construction

Wisconsin-Milwaukee, University of

20

Photonic Device Layout Within the Foundry CMOS Design Environment  

E-Print Network (OSTI)

A design methodology to layout photonic devices within standard electronic complementary metal-oxide-semiconductor (CMOS) foundry data preparation flows is described. This platform has enabled the fabrication of designs ...

Orcutt, Jason Scott

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

Lignin as Both Fuel and Fusing Binder in Briquetted Anthracite Fines for Foundry Coke Substitute.  

E-Print Network (OSTI)

??Lignin that had been extracted from Kraft black liquor was investigated as a fusing binder in briquetted anthracite fines for a foundry coke substitute. Cupola (more)

Lumadue, Matthew

2012-01-01T23:59:59.000Z

22

E-Print Network 3.0 - automobile foundry workers Sample Search...  

NLE Websites -- All DOE Office Websites (Extended Search)

Search Powered by Explorit Topic List Advanced Search Sample search results for: automobile foundry workers Page: << < 1 2 3 4 5 > >> 1 TECHNICAL POLLUTION PREVENTION GUIDE For...

23

DOE - Office of Legacy Management -- American Machine and Foundry Co -  

NLE Websites -- All DOE Office Websites (Extended Search)

Buffalo - NY 63 Buffalo - NY 63 FUSRAP Considered Sites Site: American Machine and Foundry Co - Buffalo (NY.63 ) Eliminated from further consideration under FUSRAP Designated Name: Not Designated Alternate Name: AMF NY.63-1 Location: Buffalo , New York NY.63-1 Evaluation Year: 1990 NY.63-1 Site Operations: Design engineering for the development of electrical and mechanical controls. NY.63-1 Site Disposition: Eliminated - Potential for radioactive contamination considered remote. Radioactive material, if any was used at the site, would have been limited to test quantities. NY.63-2 Radioactive Materials Handled: None Indicated - test quantities, if any NY.63-1 Primary Radioactive Materials Handled: None Indicated, But Could Have Included Test Quantities of Finished Uranium Metal NY.63-1

24

DOE - Office of Legacy Management -- Birdsboro Steel and Foundry Co - PA 31  

Office of Legacy Management (LM)

Birdsboro Steel and Foundry Co - PA Birdsboro Steel and Foundry Co - PA 31 FUSRAP Considered Sites Site: Birdsboro Steel and Foundry Co. (PA.31 ) Eliminated from further consideration under FUSRAP Designated Name: Not Designated Alternate Name: Birdsboro Steel Foundry & Machine Company PA.31-1 Location: Birdsboro , Pennsylvania PA.31-1 Evaluation Year: 1987 PA.31-2 Site Operations: Designed and developed metal fabrication facilities installed at the AEC Feed Materials Production Center at Fernald, Ohio; no information on metal fabrication at Birdsboro, although the site received small quantities of uranium metal - presumably for testing purposes. PA.31-2 PA.31-3 Site Disposition: Eliminated - Limited scope of activities and quantity of radioactive material used at the site suggest that the potential for residual radioactive material at the site is remote PA.31-2

25

DOE - Office of Legacy Management -- U S Pipe and Foundry Co...  

Office of Legacy Management (LM)

Levine to File; Subject: Elimination Recommendation; U.S. Pipe and Foundry Co.; December 30, 1986 NJ.23-3 - Subcontract; Contract No. 7401-37-8 Research and Development;...

26

E-Print Network 3.0 - aluminium foundry workers Sample Search...  

NLE Websites -- All DOE Office Websites (Extended Search)

Summary: ash and iron-foundry baghouse dust in the manufacturing of economical self-compacting concrete... and long-term strength of the self- compacting concrete. Use of...

27

Cleanup under Airlock of an Old Uranium Foundry - 13273  

SciTech Connect

Since 2004, AREVA's subsidiary SICN has been conducting the cleanup and dismantling of an old uranium foundry located in the town of Annecy (France). The first operations consisted in the removal of the foundry's production equipment, producing more than 300 metric tons (MT) of waste. The second step consisted in performing the radiological characterization of the 1,600 m{sup 2} (17,200 ft{sup 2}) building, including underground trenches and galleries. The building was precisely inventoried, based on operations records and direct measurements. All sub-surfaces, which needed to be cleaned up were characterized, and a determination of the contamination migration was established, in particular with trenches and galleries. The wall thicknesses to be treated were empirically justified, knowing that the maximal migration depth inside concrete is 5 mm for a liquid transfer vector. All singularities such as cracks, anchoring points, etc. were spotted for a complete and systematic treatment. Building structures not laying directly on the soil, such as floor slabs, were not cleaned up but directly deconstructed and disposed of as waste. The facility was located within the town of Annecy. Therefore, in order to avoid the risk of dusts dispersion and public exposure during the building deconstruction and the soil treatment, a third of the building's surface was confined in a sliding airlock built from a metal structure capable of resisting to wind and snow, which are frequent in this area. This particular structure provided a static confinement over the half of the building which was covered and a dynamic confinement using a ventilation and high efficiency air filtration system, sized to provide 2.5 air changes per hour. The enclosure and its metallic structure is 33 m long (108 feet), 25 m wide (82 feet), and 13 m high (42 feet), for a volume of 10,000 m{sup 3} (353,000 ft{sup 3}). It was made up of a double skin envelope, allowing the recycling of its structure and outside envelope. After cleaning up and dismantling the first portion of the building, the enclosure was repositioned on the second and the last third of the building, by sliding it on support pads. Almost 7,000 m{sup 2} of concrete surface has been treated with no dust dispersion outside the enclosure. After treatment, all the remaining surfaces were controlled by an independent entity to verify their acceptability with regards to residual contamination (less than 0.4 Bq/cm{sup 2} (24 DPM) for alpha contamination and less than 1 Bq/g of total uranium). Approximately 1,900 MT of equipment and waste were generated in batches of 1m{sup 3}, in order to be staged on site, and then characterized and packaged in 20 foot containers for shipment to the final ANDRA repository. The package certification included the verification of the physical and chemical characteristics and the radiological characteristics (mass activity, dose rate, and residual outside surface contamination). Finally, after cleanup and dismantling of the foundry, a concrete slab was poured on the free surface as a clean base for implementation of new activities. (authors)

Thuillier, Daniel; Houee, Jean-Marie [AREVA D and D BU, Paris La Defense (France)] [AREVA D and D BU, Paris La Defense (France); Chambon, Frederic [AREVA FEDERAL SERVICES, Columbia MD (United States)] [AREVA FEDERAL SERVICES, Columbia MD (United States)

2013-07-01T23:59:59.000Z

28

Declining metal levels at Foundry Cove (Hudson River, New York): Response to localized dredging of contaminated sediments  

E-Print Network (OSTI)

a well-recognized case of heavy metal pollution at Foundry Cove (FC), Hudson River, New York. This tidal River. ? 2007 Elsevier Ltd. All rights reserved. Keywords: River pollution; Cadmium; Metal removalDeclining metal levels at Foundry Cove (Hudson River, New York): Response to localized dredging

Levinton, Jeffrey

29

A Split-Foundry Asynchronous FPGA Benjamin Hill, Robert Karmazin, Carlos Tadeo Ortega Otero, Jonathan Tse, and Rajit Manohar  

E-Print Network (OSTI)

manufacturing introduces additional complexity to the design process, such as FEOL/BEOL mask alignment the risks to IP or reducing production costs [4,5]. Split manufacturing separates a design into Front End foundry performs FEOL manufacturing, then ships wafers to a trusted foundry for BEOL fabrication. Split

Manohar, Rajit

30

DOE - Office of Legacy Management -- American Machine and Foundry Co - NY  

NLE Websites -- All DOE Office Websites (Extended Search)

Machine and Foundry Co - Machine and Foundry Co - NY 26 FUSRAP Considered Sites Site: American Machine and Foundry Co ( NY.26 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: Lutheran Medical Center NY.26-1 Location: Second Avenue and 56th Street , Brooklyn , New York NY.26-2 Evaluation Year: 1992 NY.26-1 Site Operations: 1951 - 1954 conducted metal fabrication operation on uranium and thorium metals. NY.26-3 NY.26-4 Site Disposition: Eliminated - Potential for contamination considered remote based on results of radiological monitoring and sampling and extensive renovation of the site NY.26-1 Radioactive Materials Handled: Yes Primary Radioactive Materials Handled: Uranium and Thorium metal NY.26-1 Radiological Survey(s): Yes NY.26-5

31

DOE - Office of Legacy Management -- American Steel Foundries Elmes-King  

Office of Legacy Management (LM)

Steel Foundries Elmes-King Steel Foundries Elmes-King Div - OH 36 FUSRAP Considered Sites Site: American Steel Foundries Elmes-King Div (OH.36 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Cincinnati , Ohio OH.36-1 Evaluation Year: 1994 OH.36-2 OH.36-3 Site Operations: Briquette operations on green salt/uranium oxide on a hydraulic press in the mid-1950s. OH.36-1 Site Disposition: Eliminated - Potential for contamination considered remote based on limited quantities of material handled OH.36-2 Radioactive Materials Handled: Yes Primary Radioactive Materials Handled: Uranium Oxide OH.36-1 Radiological Survey(s): Yes - health and safety monitoring during operations only OH.36-4 Site Status: Eliminated from consideration under FUSRAP

32

Energy efficiency and CO2 abatement in China township and village foundries  

Science Journals Connector (OSTI)

Township and Village Foundries (TVFs) are playing a more important role in the national foundry industry. The proportion of casting produced by TVFs has increased in the past two decades, taking about 65% of total national output. The average scale of TVFs is small. The integrated energy consumption of casting is about 700 kilogram coal equivalent per ton of casting. There is great potential for energy conservation. This paper applies a case study approach to analyse the barriers of energy conservation in TVFs and identify the approach to overcome the barriers.

Mingshan Su; Jing Deng; Jiankun He

2004-01-01T23:59:59.000Z

33

A recommended safety program for the Mabry Foundry and Machine Company and Iron Castings Incorporated of Beaumont, Texas  

E-Print Network (OSTI)

rates of the two companies, The problem has been approached as one including past accident analysis, plant and safety organ1aation, and rec- ommendations and. procedures dealing with safety in the two fcundriesh I. THE PROBLER ht te oht... for premium payments' It, is determined by comparing the compensa- tion andjor medical costs reported to the Texas Industrial Accident Board, for a particulax' foundry, with the costs ze- portsd by other foundries in ths stats ~ An average of 37, 5 psr...

Begnaud, Edward Marshall

2012-06-07T23:59:59.000Z

34

A survey of foundries that cast red brass products to ascertain an effective pouring rate of molten metal  

E-Print Network (OSTI)

A SURVEY OF FOUNDRIES THAT CAST RED BRASS PRODUCTS TO ASCERTAIN AN EFPECTIVE POURING RATE OF MOLTEN METAL A Thesis by RONALD KEE TOM Submitted to the Graduate College of Texas A&M University in partial fulfillment of the requirement... for the degree of MASTER OF SCIENCE May 1974 Major Subject: Industrial Technology A SURVEY OF FOUNDRIES THAT CAST RED BRASS PRODUCTS TO ASCERTAIN AN EFFECTIVE POURING RATE OF MOLTEN METAL A Thesis by RONALD KEE TOM Approved as to style and content by...

Tom, Ronald Kee

2012-06-07T23:59:59.000Z

35

Benefits of master alloy melt treatments in the aluminum foundry industry  

SciTech Connect

The general benefits of the master alloy approach to foundry melt treatment in terms of environmental and technical advantages are reviewed. New data on the environmental impact of master alloy treatments compared with other addition methods are provided. It is shown that use of master alloy grain refiners and modifiers can significantly reduce emissions from the foundry, thus reducing the need for capital investment in extraction or fume treatment equipment. New application areas for melt treatment are described with reference to strontium in gravity and high pressure die castings. The results of controlled trials on high pressure die cast A380 and gravity die cast A319 alloys are presented. It is shown that strontium offers benefits in terms of the redistribution of gross porosity and improvements to the consistency of casting properties as measured using Weibull statistics. Strontium modifies the microstructure, particularly of thicker section castings, virtually removing gross porosity leading to improved mechanical properties and a reduction in the variability of castings.

Cook, R.; Cooper, P.S.; Kearns, M.A. [London and Scandinavian Metallurgical Co. Ltd., Rotherham (United Kingdom)

1996-10-01T23:59:59.000Z

36

Alpha spectrometric characterization of process-related particle size distributions from active particle sampling at the Los Alamos National Laboratory uranium foundry  

SciTech Connect

Uranium particles within the respirable size range pose a significant hazard to the health and safety of workers. Significant differences in the deposition and incorporation patterns of aerosols within the respirable range can be identified and integrated into sophisticated health physics models. Data characterizing the uranium particle size distribution resulting from specific foundry-related processes are needed. Using personal air sampling cascade impactors, particles collected from several foundry processes were sorted by activity median aerodynamic diameter onto various Marple substrates. After an initial gravimetric assessment of each impactor stage, the substrates were analyzed by alpha spectrometry to determine the uranium content of each stage. Alpha spectrometry provides rapid nondestructive isotopic data that can distinguish process uranium from natural sources and the degree of uranium contribution to the total accumulated particle load. In addition, the particle size bins utilized by the impactors provide adequate resolution to determine if a process particle size distribution is: lognormal, bimodal, or trimodal. Data on process uranium particle size values and distributions facilitate the development of more sophisticated and accurate models for internal dosimetry, resulting in an improved understanding of foundry worker health and safety.

Plionis, Alexander A [Los Alamos National Laboratory; Peterson, Dominic S [Los Alamos National Laboratory; Tandon, Lav [Los Alamos National Laboratory; Lamont, Stephen P [Los Alamos National Laboratory

2009-01-01T23:59:59.000Z

37

Toyota Collaborates with the ALS and Molecular Foundry  

NLE Websites -- All DOE Office Websites (Extended Search)

6.3.1 to help them gain insight into the chemistry of electrolytes for use in magnesium-ion batteries. The hope is that the research eventually leads to a fully developed...

38

Conference on Foundry Steel Melting  

Science Journals Connector (OSTI)

... British Iron and Steel Research Association held, at Ashorne Hill, near Leamington Spa, a conference devoted to a consideration of recent scientific developments in melting steel in a manner and ... that of supplying bulk steel for ingot manufacture, and it was the object of this conference to discuss these differences with the view of guiding steel founders in the choice of ...

1949-10-22T23:59:59.000Z

39

The Molecular Foundry (MF) | U.S. DOE Office of Science (SC)  

Office of Science (SC) Website

(SUF) Division SUF Home About User Facilities User Facilities Dev X-Ray Light Sources Neutron Scattering Facilities Nanoscale Science Research Centers (NSRCs) Center for...

40

A study of the foundry industry dynamics/  

E-Print Network (OSTI)

In the process of industrial evolution, it is a general tendency that companies which specialize in a specific value chain have emerged. These companies should construct a business eco-system based on their own platform ...

Oh, Sang Jin

2010-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


41

EA-1441: Finding of No Significant Impact  

Energy.gov (U.S. Department of Energy (DOE))

Construction and Operation of the Molecular Foundry Lawrence Berkeley National Laboratory, California

42

Foundry Services for MEMS MOSIS: CMOS + post processing  

E-Print Network (OSTI)

-select, P-select, Poly, Silicide block, Contact, Metal1, Via, Metal2, Via2, Metal3, Glass SCN4M N, Metal3, Via3, Metal4, Glass (2 poly, 4 metal) SCN5M N-well, Active, N-select, P-select, Poly, Silicide poly, 5 metal) SCN6M N-well, Active, N-select, P-select, Poly, Silicide block, Contact, Metal1, Via

Leu, Tzong-Shyng "Jeremy"

43

TECHNICAL POLLUTION PREVENTION GUIDE For Foundries in the  

E-Print Network (OSTI)

Pollution Abatement Office. Environment Canada is not responsible for the content of this report but has Abatement Office of Environment Canada. The contractor for the study was Kent Engineering Ltd., which thanks Columbia Prepared for: Environment Canada Environmental Protection Fraser Pollution Abatement Office North

44

A comparison of time study standards and methods-time measurement standards for three foundry operations  

E-Print Network (OSTI)

, s. s= 'Ilsinu 't?-. o I?sn-. . z-jjschjj . ~(In+bod QF 'file sta?'y odscri7a'iloj1 I ?????in error bsi . Qsn 2j, . '?PL8 ojj "I ! o faedsce6?sto "-' t6B u jdy ~om this sosjz'cs. . . , jj 1 ~I?royoss'ox, 'o, ";Brs ~'~~Be. "s . t. ':?" Lc, izi 3oj... ~ ~ ~ o a a e a o o Figure 3 Blowing Sand Coree at Hmall Champion Core Blowing Machine ~ e 1 ~ a e a ~ e ~ o ~ 22 Figupe g Cox 8 M6LLxing Faguipment ~ a a ~ o o a a ~ 30 Figure 5 Grinding Malleablo Castings at the Gx. ind- ing Hheel e e o o o a o o o...

Bruckart, Richard F

2012-06-07T23:59:59.000Z

45

Identifying Iron Foundries as a New Source of Unintentional Polychlorinated Naphthalenes and Characterizing Their Emission Profiles  

Science Journals Connector (OSTI)

The emission factors of ?28PCNs to air in two case plants were 267 and 1472 ?g t1. ... It is widely recognized that the scale, raw materials, process technique, and air pollution control system (APCS) are important factors influencing the formation and emission of unintentional POPs during industrial thermal processes. ... Environmental Pollution (1998), 101 (1), 77-90 CODEN: ENPOEK; ISSN:0269-7491. ...

Guorui Liu; Pu Lv; Xiaoxu Jiang; Zhiqiang Nie; Minghui Zheng

2014-10-14T23:59:59.000Z

46

Center for Nanophase Materials Sciences (CNMS) - Past Events  

NLE Websites -- All DOE Office Websites (Extended Search)

National Laboratory - - September 19-20, 2011 Applications of Raman Microscopy to Nanoscience Workshop, Argonne National Laboratory - - October 22-23, 2010 Molecular Foundry &...

47

20100927MR fnd 2012Feb01 Page 1/4 September 27, 2010  

E-Print Network (OSTI)

Foundry Management Strategy certification (FoundryKey) 80% In production, staffed, and transition to FTW: Foundry Management Report ­ Week ending September 26, 2010 Copies: Foundry (All), Heidi Woodbury, Taylor Foundry Intake Process MOKR Training Management Report Training Monday Morning Meetings Preparing

Linhardt, Robert J.

48

Rice Hull Silica, A Silicon Carbide Precursor For Collagen, Lignin And Silicon Metal Powder Bindered Anthracite Briquettes.  

E-Print Network (OSTI)

??Foundry coke is currently the primary energy source of U.S. iron foundries employing cupolas to produce iron. The availability, cost and environmental impact of this (more)

Jiles, Allura

2013-01-01T23:59:59.000Z

49

Summer Series 2012 - Conversation with Omar Yaghi  

ScienceCinema (OSTI)

Jeff Miller, head of Public Affairs, sat down in conversation with Omar Yaghi, director of the Molecular Foundry, in the first of a series of "powerpoint-free" talks on July 11th 2012, at Berkeley Lab.

Omar Yaghi

2013-06-24T23:59:59.000Z

50

Nanomachines: How Viruses Work, and How We Can Stop Them  

ScienceCinema (OSTI)

Nature's Nasty Nanomachines: How Viruses Work, and How We Can Stop Them. Carolyn Bertozzi, director of Berkeley Lab's Molecular Foundry, discusses this topic at a Feb. 21, 2009 Nano*High talk.

Carolyn Bertozzi

2010-01-08T23:59:59.000Z

51

Brand Guidelines  

NLE Websites -- All DOE Office Websites (Extended Search)

july 2012 molecular foundry brand guidelines Vision Our vision defines why we are here. We're here to provide support to researchers from around the world whose work can benefit from or contribute to nanoscience. Mission Our mission is the support that holds up our vision. Through unparalleled access to state-of-the-art instruments, materials, technical expertise, and training, the Molecular Foundry provides researchers with the tools to enhance the development and understanding of the synthesis, characterization, and theory of nanoscale materials. Values Our values are what we believe in. They define our success. People / Research / Collaboration / Enthusiasm Signature molecular foundry brand guidelines Signature :: 5 Signature :: Introduction The Molecular Foundry signature consists of the logotype in a fixed

52

TH E N A N O W I R E Cambridge NanoTech Inc.  

E-Print Network (OSTI)

, pioneered by Prof. George Whitesides of Harvard University and his group. The Soft Lithography Foundry (SLF

53

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Foundry User Wins "Genius Award" Foundry User Wins "Genius Award" Courtesy of John D. and Catherine T. MacArthur Foundation Molecular Foundry User, Craig Fennie, received one of this year's 24 MacArthur Fellowship Awards - commonly known as "Genius Awards" - for his research on the material properties of new nanostructures. Fennie, assistant professor of applied and engineering physics at Weill Cornell Medical College, has designed new materials with electrical, optical and magnetic properties needed for electronics and communication technology. At the Foundry, he has worked with staff and Users in the Theory of Nanostructured Materials Facility to engineer transition metal oxide thin films to access energetically useful optical properties of photoelectrochemistry. Read the story from the MacArthur Foundation.

54

Sponsors of CIEEDAC: Natural Resources Canada, Environment Canada, Aluminium Industry Association, Canadian Chemical Producers' Association, Canadian Foundry Association, Canadian Gas Association, Canadian Petroleum  

E-Print Network (OSTI)

Petroleum Products Institute, Canadian Portland Cement Association, Canadian Pulp and Paper Association des ressources naturelles, Québec. Ministry of Energy Mines and Petroleum Resource, BC. CIEEDAC-0019 15 Canadian Council of Ministers of the Environment / I-0070 65 Canadian Association of Petroleum

56

News Item  

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Neaton Neaton Jeff Neaton Director, Molecular Foundry Senior Faculty Scientist, Theory of Nanostructured Materials jbneaton@lbl.gov 510.486.4527 personal website Biography Jeffrey B. Neaton is the Director of the Molecular Foundry, where he also serves as a Senior Faculty Scientist in the Theory of Nanostructured Materials Facility. Dr. Neaton received a B.S. in Physics and Astrophysics from the University of Minnesota and a Ph.D. in Physics from Cornell University. He was a Departmental Postdoctoral Associate in Physics at Rutgers University prior to joining the Molecular Foundry, first as a postdoc and then as a staff member. In 2009 he was award the Presidential Early Career Award for Scientists and Engineers, and 2010 he was an National Academy of Sciences Kavli Fellow. Since 2012, he has been Division

57

News Item  

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Foundry User Alveo Energy Receives $4M from ARPA-E Foundry User Alveo Energy Receives $4M from ARPA-E Alveo Energy-a Bay Area start-up company and Molecular Foundry user-has been awarded $4 million by ARPA-E for their project, "Open Framework Electrode Batteries for Cost-Effective Energy Storage." This venture seeks to develop a new class of batteries based on the pigment Prussian Blue to provide efficient, cost-effective support of renewable energy sources. "This ARPA-E award is an enormous opportunity for Alveo." says Colin Wessells, CEO and lead researcher for Alveo Energy. "It will allow us to rapidly push our battery technology from the final stages of lab R&D through initial pilot-scale production. " The new batteries use a family of electrode materials based on a common and

58

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Alison Hatt to Direct User Program Alison Hatt to Direct User Program Alison Hatt has been chosen to head the Molecular Foundry's User Program. She is succeeding David Bunzow, who is retiring this month. As User Program Director, Alison will be responsible for overseeing the Foundry's scientific proposal process, including administration associated with User proposal submissions, peer reviews, and scheduling approved projects; working with scientific staff to reach out to and grow new diverse, engaged and productive User communities; liaising with User Executive Committee leadership; and supervising the User Program Office staff. As a former Foundry postdoctoral scientist, Alison brings a diverse skill set and unique experience to the position. Since 2011, she has served as Public Affairs Specialist for the Materials Sciences Division (MSD) where

59

Omar Yaghi on Chemistry and Metal Organic Frameworks  

ScienceCinema (OSTI)

In this edited version of the hour long talk, Omar Yaghi, director of the Molecular Foundry, sat down in conversation with Jeff Miller, head of Public Affairs, on July 11th, 2012 to discuss his fascination with the hidden world of chemistry and his work on Metal Organic Frameworks.

Omar Yaghi

2013-06-24T23:59:59.000Z

60

Illinois: EERE-Sponsored Clean Energy Competition Launches 2012 a Competitors Success, Company Receives Investment from New Funding Opportunity  

Office of Energy Efficiency and Renewable Energy (EERE)

Competitor in EEREs National Clean Energy Business Plan receives funds from Illinois Energy Foundry. Company employee is recognized by Forbes Magazine as Energy 30 under 30.

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

National Metal Casting Research Institute final report. Volume 1, Sand reclamation  

SciTech Connect

A mobile thermal foundry sand reclamation unit was designed and constructed. This unit consisted of thermal and mechanical sand reclamation equipment installed on the bed of a 50 foot low-boy trailer. It was transported to a number of Midwest foundries for on-site demonstration of the sand reclamation process. This allowed participating foundries to have their own refuse sand (10-100 tons) processed and then reused in production for evaluation. The purpose for building the unit was to demonstrate to foundries through ``hands on`` experience that refuse sands can be reclaimed and successfully reused particularly in regard to product quality. Most of the participating foundries indicated a high level of satisfaction with the reclaimed sand. Laboratory testing of samples of the used sand, before and after processing by the demonstration unit, verified the usability of the reclaimed sand. One of the foundries participating was a brass foundry, the sand from this foundry contained lead and is classified as a hazardous material. After reclamation the sand was no longer hazardous and could also be reused in the foundry.

Vondra, L.F.; Burningham, J.S. [University of Northern Iowa, Cedar Falls, IA (United States). Dept. of Industrial Technology

1995-08-01T23:59:59.000Z

62

E-Print Network 3.0 - authority cleveland ohio Sample Search...  

NLE Websites -- All DOE Office Websites (Extended Search)

, Cleveland, Ohio. 12;CLASSIFIED LIST OF CUTS. PAGE. Birds 295 Buggy 307 Boots and Shoes '5 Card Logotypes... Cleveland Type Foundry, 12 Cleveland, ... Source:...

63

Global Energy Futures: With International Futures (IFs)  

SciTech Connect

Dr. Hughes presents and discusses the results of simulations on alternative energy futures composed in collaboration with SNL's Sustainability Innovation Foundry.

Hughes, Barry

2013-03-20T23:59:59.000Z

64

Nonroutine tasks in international trade  

E-Print Network (OSTI)

Footwear 37 Beverages 76 Seafood* 38 Motor vehicle parts 77packaging Sawmill & wood Seafood Apparel Apparel accessoriesOther nonferrous (571) Seafood (2112) 0.80* Foundries (204)

Oldenski, Lindsay

2009-01-01T23:59:59.000Z

65

E-Print Network 3.0 - antarctica 137cs 40k Sample Search Results  

NLE Websites -- All DOE Office Websites (Extended Search)

6 MARSAME Appendix C C. EXAMPLES OF COMMON RADIONUCLIDES Summary: Ra and progeny Depleted uranium collimators Metal Foundry 40 K 60 Co 137 Cs Thorium series... Manufacturing...

66

S002 STATEMENT OF CONSIDERATIONS ADVANCE WAIVER TO MODIFY THE STANDARD PROPRIETARY USER  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

5/04 MON 14:48 FAX 301 903 9513 DMS 5/04 MON 14:48 FAX 301 903 9513 DMS "003 S002 STATEMENT OF CONSIDERATIONS ADVANCE WAIVER TO MODIFY THE STANDARD PROPRIETARY USER AGREEMENT BETWEEN INTEL CORPORATION AND LAWRENCE BERKELEY NATIONAL LABORATORY DOE WAIVER NO. W(A)-04-060 Lawrence Berkeley National Laboratory (LBNL) has designated the Molecular Foundry as a User Facility. There is present interest in further designating it as also a Proprietary User Facility, which is being considered by DOE Program. LBNL is planning on entering into a modified Proprietary User Facility Agreement with Intel Corporation (Intel User Agreement). Since an official apprcval from DOE Program for pre-approved types of user agreements to be used at this Molecular Foundry may take several months, LBNL requests a waiver on behalf of

67

Your Density Isn't Your Destiny: The Future of Bad Cholesterol |  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Your Density Isn't Your Destiny: The Future of Bad Cholesterol Your Density Isn't Your Destiny: The Future of Bad Cholesterol Your Density Isn't Your Destiny: The Future of Bad Cholesterol April 2, 2012 - 10:46am Addthis Gang Ren and Lei Zhang at Berkeley Lab's Molecular Foundry were part of a team that found new evidence to explain how cholesterol is moved from HDLs to LDLs. | Photo by Roy Kaltschmidt, Berkeley Lab Gang Ren and Lei Zhang at Berkeley Lab's Molecular Foundry were part of a team that found new evidence to explain how cholesterol is moved from HDLs to LDLs. | Photo by Roy Kaltschmidt, Berkeley Lab Charles Rousseaux Charles Rousseaux Senior Writer, Office of Science What are the key facts? Low density lipoproteins (LDLs) are thought of as "bad" cholesterol. High density lipoproteins (HDLs) are called "good" cholesterol.

68

EA-1441: Environmental Assessment | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

EA-1441: Environmental Assessment EA-1441: Environmental Assessment EA-1441: Environmental Assessment Construction and Operation of the Molecular Foundry at Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, California Lawrence Berkeley National Laboratory (LBNL) proposes to build a six-story, approximately 86,500 gross square foot (gsf) Molecular Foundry building; and an adjacent 8,000 gsf, partly below-grade Central Utility Plant building (for a combined 94,500 gsf), to be funded and operated by the U.S. Department of Energy's Office of Basic Energy Sciences. The buildings would be located on an approximately 21⁄2-acre site in the southeastern portion of the LBNL facility in the Oakland-Berkeley hills (see Figures 1 and 2). The site is on mostly undeveloped slopes between Building 72, which

69

In Conversation with Jim Schuck: Nano-optics  

ScienceCinema (OSTI)

Sponsored by Berkeley Lab's Materials Sciences Division (MSD), "In Conversation with" is a next generation science seminar series. Host Alice Egan is the assistant to MSD Director Miquel Salmeron. Alice conducts a fun and informative interview, touching on the lives and work of the guest. The first In Conversation With took place July 9 with Jim Schuck, a staff scientist in the Molecular Foundry's Imaging and Manipulation Facility as our first guest. He discussed the world of Nano-optics.

Jim Schuck and Alice Egan

2010-01-08T23:59:59.000Z

70

Sustainable Scientists  

Science Journals Connector (OSTI)

Figure 2. The Molecular Foundry nanotechnology research facility at LBNL achieved a Leadership in Energy and Environmental Design (LEED) Gold Rating, thanks to extensive green and energy-efficient features and renewable power purchases (20). ... For example, mini-clean environments can isolate the sensitive process to a small and more easily controlled space. ... IT manufacturers have formed the Green Grid alliance to address efficiency and sustainability issues (40). ...

Evan Mills

2009-02-12T23:59:59.000Z

71

ICSICSICSICS http://cc.ee.ntu.edu.tw/~thlin/  

E-Print Network (OSTI)

(duplexer; RF passive device)· SWr GMD44 (duplexer; RF passive device) · Invensense MPU3050 MPU3050 Triple software ICS 15 #12;ICSICS IC d ig h IC design house Start-up company Design service company FoundryFoundry System house ... Pain is inevitable; suffering is optional. 16 #12;

Hung, Shih-Hao

72

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Frank Ogletree Frank Ogletree Ogletree Staff Engineer, Imaging and Manipulation of Nanostructures dfogletree@lbl.gov 510.486.4862 Biography Education Postdoctoral Research Fellow with Miquel Salmeron developing ultra-high vacuum scanning tunneling microscopy in the Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, 1987 - 1988. Ph.D. in Experimental Solid State Physics, 1986, University of California, Berkeley, California. Thesis title: "Extending the Range of Low Energy Electron Diffraction (LEED) Surface Structure Determination", advisor Prof. G. A. Somorjai, Department of Chemistry. A.B. with honors in Physics, 1977, College of the University of Chicago, Chicago, Illinois. Previous Professional Positions Staff Engineer/Physicist and acting Lead Scientist, Molecular Foundry

73

California | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

February 28, 2003 February 28, 2003 EA-1426: Finding of No Significant Impact Linac Coherent Light Source Project, Stanford Linear Accelerator Center, Menlo Park, California February 3, 2003 EA-1441: Environmental Assessment Construction and Operation of the Molecular Foundry at Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, California January 1, 2003 EA-1422: Final Site-wide Environmental Assessment Sandia National Laboratories December 2, 2002 EA-1426: Final Environmental Assessment Linac Coherent Light Source Experimental Facility December 2, 2002 EA-1442: Final Environmental Assessment Proposed Construction and Operation of a Biosafety Level 3 Facility at Lawrence Livermore National Laboratory, Livermore, CA November 1, 2002 EIS-0323: Final Environmental Impact Statement

74

IMPACTS: Industrial Technologies Program, Summary of Program Results for CY2009, Appendix 1: ITP-Sponsored Technologies Commercially Available  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

15 DOE Industrial Technologies Program 15 DOE Industrial Technologies Program Appendix 1: ITP-Sponsored Technologies Commercially Available Aluminum ........................................................................................................................................... 19 u Aluminum Reclaimer for Foundry Applications .................................................................................................................................. 20 u Isothermal Melting................................................................................................................................................................................ 21 Chemicals........................................................................................................................................... 23

75

Breast Cancer Risk and Exposure in Early Life to Polycyclic Aromatic Hydrocarbons Using Total Suspended Particulates as a Proxy Measure  

Science Journals Connector (OSTI)

...Important sources of PAHs include cigarette smoke, steel mills, foundries, automobiles, coal combustion for electricity...45-degree angle to account for the prevailing southwesterly winds and limited the exposure estimation for each address to the...

Matthew R. Bonner; Daikwon Han; Jing Nie; Peter Rogerson; John E. Vena; Paola Muti; Maurizio Trevisan; Stephen B. Edge; and Jo L. Freudenheim

2005-01-01T23:59:59.000Z

76

T H E C O N T R O L OF A I R P O L L U T I O N  

E-Print Network (OSTI)

frequently at night, carried by an even slower land wind. Detailed meteorological studies at ground level of metal dusts from foundries and steel mills are largely controlled. Public burning dumps have been

Goddard III, William A.

77

E-Print Network 3.0 - ash dosage du Sample Search Results  

NLE Websites -- All DOE Office Websites (Extended Search)

Summary: ash and iron-foundry baghouse dust in the manufacturing of economical self-compacting concrete... . CONCLUSIONS: The limestone-quarry fines and Class C fly ash showed...

78

E-Print Network 3.0 - ash quality characterization Sample Search...  

NLE Websites -- All DOE Office Websites (Extended Search)

Summary: ash and iron-foundry baghouse dust in the manufacturing of economical self-compacting concrete... . CONCLUSIONS: The limestone-quarry fines and Class C fly ash showed...

79

DfM at 28 nm and Beyond  

Science Journals Connector (OSTI)

The flow is a key collaborative component of OIP that accelerates time-to-market, improves return ... Reference Flow, offering advanced design methodologies for risk reduction and easy adoption of foundry process...

Artur Balasinski

2014-01-01T23:59:59.000Z

80

DATE:  

Office of Legacy Management (LM)

(w 39 fusrap6 I FROM: Ed Mitchellzm SUBJECT: Elimination Recommendation for American Machine and Foundry in New York City The purpose of this note is to provide the following...

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

Improving the manufacturing yield of investment cast turbine blades through robust design  

E-Print Network (OSTI)

The manufacturing of turbine blades is often outsourced to investment casting foundries by aerospace companies that design and build jet engines. Aerospace companies have found that casting defects are an important cost ...

Margetts, David (David Lawrence)

2008-01-01T23:59:59.000Z

82

Breast Cancer Risk and Exposure in Early Life to Polycyclic Aromatic Hydrocarbons Using Total Suspended Particulates as a Proxy Measure  

Science Journals Connector (OSTI)

...steel mills, foundries, automobiles, coal combustion for electricity production and many other industrial and nonindustrial processes...provided information regarding medical history, diet, alcohol consumption, smoking history, lifetime passive smoke exposure, occupational...

Matthew R. Bonner; Daikwon Han; Jing Nie; Peter Rogerson; John E. Vena; Paola Muti; Maurizio Trevisan; Stephen B. Edge; and Jo L. Freudenheim

2005-01-01T23:59:59.000Z

83

Is Cadmium a Cause of Human Pancreatic Cancer?  

Science Journals Connector (OSTI)

...Biological monitoring of the general population for cadmium...construction equipment and diesel engine manufacturing plant...study of foundry and engine plant workers. Am...mortality at two automobile engine manufacturing plants...

Gary G. Schwartz and Isildinha M. Reis

2000-02-01T23:59:59.000Z

84

ANL-FF-262i  

Office of Legacy Management (LM)

from our foundry's graphite-melted uranium is remote because of the metalIs high carbon content. High purity metal isto be considered a possible solution of many of the...

85

Chemical and mechanical analysis of tribofilms formed from fully formulated oils  

E-Print Network (OSTI)

components in automobile engines. Benefits of the replacement to the car industries include reduction Research and Development Foundry (Warren, MI) and were cut with a wire electric discharge machine 1

Gilbert, Pupa Gelsomina De Stasio

86

NERSC Helps Researchers Discover a Potential On-Off Switch for  

NLE Websites -- All DOE Office Websites (Extended Search)

Helps Helps Researchers Discover a Potential On-Off Switch for Nanoelectronics NERSC Helps Researchers Discover a Potential On-Off Switch for Nanoelectronics December 22, 2009 Researchers at the Lawrence Berkeley National Laboratory's (Berkeley Lab) Molecular Foundry and Columbia University found that electrical resistance through a molecular junction-a nanometer scale circuit element consisting of a single molecule contacted with gold wires-can be turned on and off by simply pushing and pulling the junction. Experts believe that this newly demonstrated molecular-scale control could be leveraged for future nanoscale electronic devices. The switching phenomenon was initially discovered in experiments conducted by a team of researchers led by Latha Venkataraman of Columbia University.

87

(1) Practical Microscopical Metallography (2) The Alloys of Iron and Molybdenum (3) Special Steels: a Concise Treatise on the Constitution, Manufacture, Working, Heat Treatment and Applications of Alloy Steels; for Students, Operators and Users of Special Steels; chiefly founded on the Researches regarding Alloy Steels of Sir Robert Hadfield (4) Elementary Metallurgy for Engineers (5) Foundry work and Metallurgy: a Practical and Authoritative Guide for Moulders, Pattern Makers and Apprentices  

Science Journals Connector (OSTI)

... such steels are liable, and this combination has proved particularly useful in engineering practice. Resistance to creep at high temperatures, and suitability to nitriding are other purposes for which ... task, but it has been essayed by many writers. Mr. Gordon's book is elementary and clear in its presentation, but it suffers from a lack of first-hand ...

1934-10-06T23:59:59.000Z

88

Clean Metal Casting  

SciTech Connect

The objective of this project is to develop a technology for clean metal processing that is capable of consistently providing a metal cleanliness level that is fit for a given application. The program has five tasks: Development of melt cleanliness assessment technology, development of melt contamination avoidance technology, development of high temperature phase separation technology, establishment of a correlation between the level of melt cleanliness and as cast mechanical properties, and transfer of technology to the industrial sector. Within the context of the first task, WPI has developed a standardized Reduced Pressure Test that has been endorsed by AFS as a recommended practice. In addition, within the context of task1, WPI has developed a melt cleanliness sensor based on the principles of electromagnetic separation. An industrial partner is commercializing the sensor. Within the context of the second task, WPI has developed environmentally friendly fluxes that do not contain fluorine. Within the context of the third task, WPI modeled the process of rotary degassing and verified the model predictions with experimental data. This model may be used to optimize the performance of industrial rotary degassers. Within the context of the fourth task, WPI has correlated the level of melt cleanliness at various foundries, including a sand casting foundry, a permanent mold casting foundry, and a die casting foundry, to the casting process and the resultant mechanical properties. This is useful in tailoring the melt cleansing operations at foundries to the particular casting process and the desired properties of cast components.

Makhlouf M. Makhlouf; Diran Apelian

2002-02-05T23:59:59.000Z

89

Molecular biochemistry  

Science Journals Connector (OSTI)

... THIS text forms a very readable handbook which outlines the ... which outlines the fundamentals of electrostatic and dielectric theory on the one hand and of chemical bonding and molecular ...

B. Jennings

1978-09-07T23:59:59.000Z

90

Colloquium 2010 - Argonne National Laboratories, Materials Sicence Division  

NLE Websites -- All DOE Office Websites (Extended Search)

0 0 Materials Science 2010 Colloquium Archive 21-January-2010 Prof. Cheol Seong Hwang, Seol National University Identification and formation mechanism of conducting nano-filaments in TiO2 resistive switching thin film 28-January-2010 Dr. Haifeng Ding, Nanjing University 11-February-2010 Dr. John Schlueter, Materials Science Division Molecular Architectures for Control of Electron Spin and Its Transport, 16-April-2010 Prof. Albrecht Jander, Oregon State University Nanostructured Magentic Materails for Inductors 29-April-2010 Prof. Aldo Romero, CINVESTAV-Unidad Queretaro, Mexico 06-May-2010 Dr. Alex Zayak, UC Berkeley/Molecular Foundry, LBNL 20-May-2010 Dr. Matthew J. Highland, Materials Science Division 27-May-2010 Dr. Mark Stiles, National Institute of Standards and Technology

91

On  

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importance importance of nuclear quantum motions in near edge x-ray absorption fine structure spectroscopy of molecules Craig P. Schwartz, 1 Janel S. Uejio, 1 Richard J. Saykally, 1 and David Prendergast 2,a͒ 1 Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA 2 Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA ͑Received 26 February 2009; accepted 6 April 2009; published online 13 May 2009͒ We report the effects of sampling nuclear quantum motion with path integral molecular dynamics ͑PIMD͒ on calculations of the nitrogen K-edge spectra of two isolated organic molecules. s-triazine, a prototypical aromatic molecule occupying primarily its vibrational ground state at room temperature, exhibits

92

untitled  

NLE Websites -- All DOE Office Websites (Extended Search)

Energy Energy Levels of Weakly Coupled Nanostructures: C 60 -Metal Interfaces Jay D. Sau, 1,2, * J. B. Neaton, 3 Hyoung Joon Choi, 4 Steven G. Louie, 1,2 and Marvin L. Cohen 1,2 1 Department of Physics, University of California, Berkeley, California 94720, USA 2 Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA 3 Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA 4 Department of Physics and IPAP, Yonsei University, Seoul, 120-749, Korea (Received 7 March 2008; published 10 July 2008) A new approach based on density functional theory and the Anderson impurity model is developed to calculate charging energies and quasiparticle energy gaps of molecular systems weakly coupled to an environment. The approach is applied to C 60 adsorbed on Au(111) and Ag(100) surfaces, resulting in electronic structures

93

Energy Saving Melting and Revert Reduction Technology (E-SMARRT): Melting Efficiency Improvement  

SciTech Connect

Steel foundries melt recycled scrap in electric furnaces and typically consume 35-100% excess energy from the theoretical energy requirement required to pour metal castings. This excess melting energy is multiplied by yield losses during casting and finishing operations resulting in the embodied energy in a cast product typically being three to six times the theoretical energy requirement. The purpose of this research project was to study steel foundry melting operations to understand energy use and requirements for casting operations, define variations in energy consumption, determine technologies and practices that are successful in reducing melting energy and develop new melting techniques and tools to improve the energy efficiency of melting in steel foundry operations.

Principal Investigator Kent Peaslee; Co-PIƒ ƒ ‚ ¢ƒ ‚ ‚ € ƒ ‚ ‚ ™ s: Von Richards, Jeffrey Smith

2012-07-31T23:59:59.000Z

94

Molecular nanostructure and nanotechnology  

Science Journals Connector (OSTI)

...Molecular nanostructure and nanotechnology compiled and edited by Chunli...Molecular nanostructure and nanotechnology Chunli Bai 1 Chen Wang 2...Molecular nanostructure and nanotechnology . This Theme Issue exemplifies...

2013-01-01T23:59:59.000Z

95

Molecular Science Computing | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

Scientific Capabilities Molecular Science Computing Overview Cell Isolation and Systems Analysis Deposition and Microfabrication Mass Spectrometry Microscopy Molecular Science...

96

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Enhancing Electron Photoemission with Nanopillar Array Enhancing Electron Photoemission with Nanopillar Array Figures: An array of nano-sized gold pillars, (a), creates a plasmonic surface resonance. (B), photoelectron kinetic energy spectrum for electrons ejected from the nanopillar array, showing significant increases compared to a flat gold surface. Working with the Molecular Foundry's Bruce Harteneck, researchers in the Lab's Ultrafast Materials and Chemical Sciences programs have verified and measured a boost in photoemitted-electron energies when assisted by the plasmonic field of a gold nanopillar array. Such enhancement provides a way to investigate plasmon dynamics, important for possible coupling to active electronics. Groups of electrons on a metal surface can oscillate coherently, a phenomenon known as a surface plasmon resonance. When excited by ultrafast

97

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Delia Milliron Delia Milliron Milliron Staff Scientist, Inorganic Nanostructures Synthesis dmilliron@lbl.gov 510.486.6723 personal website Biography Delia J. Milliron is a Staff Scientist at Lawrence Berkeley National Laboratory's Molecular Foundry, a research center and user facility for nanoscience supported by the U. S. Department of Energy. She received her PhD in Chemistry from the University of California, Berkeley, in 2004. From 2004 to 2008 she worked for IBM's research division, initially as a postdoctoral researcher and subsequently as a member of the research staff. Her research is motivated by the potential for nanomaterials to introduce new functionality to and reduce manufacturing costs of energy technologies. Her group's activities span from the fundamental chemistry of nanomaterials

98

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Yi Liu Yi Liu Liu Staff Scientist, Organic and Macromolecular Synthesis YLiu@lbl.gov 510.486.6287 personal website Biography Yi Liu is a Staff Scientist in the Organic and Macromolecular Synthesis Facility. He obtained a Ph.D. in Chemistry in 2004 from the University of California, Los Angeles under the direction of Sir. J. Fraser Stoddart. After his postdoctoral research with Professor K. Barry Sharpless at the Scripps Research Institute, San Diego, he joined the Foundry in 2006 as an independent Principle Investigator and was promoted to the career Staff Scientist in 2011. Research Interests Dr. Liu's research aims to achieve coherent control of functionality and properties across different scales through molecular level design and synthesis. With the developed materials chemistry, Dr. Liu has not only

99

Microsoft Word - Nanocrystal-in-glass-composites bh  

NLE Websites -- All DOE Office Websites (Extended Search)

October 2013 October 2013 Figure 1: ITO nanocrystals covalently linked to amorphous NbO x . [NbO 6 ] octahedral units are shown in green, ITO nanocrystals in blue. In the inset, the niobium atoms are located at the center of the green octahedra, oxygen atoms are red and indium atoms are blue. Tunable Transmittance of Near-infrared and Visible Light in Reconstructed Nanocrystal-in-Glass Composite Films The bonding arrangement in amorphous materials plays a dominant role in determining their electrochemical, optical and transport properties. However, it remains a challenge to manipulate amorphous structures in a controlled manner. Recently, scientists at the Molecular Foundry at Lawrence Berkeley National Laboratory (LBNL) developed synthetic protocols for incorporating well-defined nanocrystals into amorphous materials [1,2]. This

100

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Holistic Cell Design by Berkeley Lab Scientists Leads to High-Performance, Holistic Cell Design by Berkeley Lab Scientists Leads to High-Performance, Long Cycle-Life Lithium-Sulfur Battery Researchers at Berkeley Lab, including the Molecular Foundry, have demonstrated in the laboratory a lithium-sulfur (Li/S) battery that has more than twice the specific energy of lithium-ion batteries, and that lasts for more than 1,500 cycles of charge-discharge with minimal decay of the battery's capacity. This is the longest cycle life reported so far for any lithium-sulfur battery. Demand for high-performance batteries for electric and hybrid electric vehicles capable of matching the range and power of the combustion engine encourages scientists to develop new battery chemistries that could deliver more power and energy than lithium-ion batteries, currently the best

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While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
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101

News Item  

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Porous Semiconducting Films Tailored for Future Energy Storage and Porous Semiconducting Films Tailored for Future Energy Storage and Conversion Devices Mesoporous films switch composition from CdSe to PbSe, Cu2Se, and Ag2Se through cation exchange: The architecture of these porous films remained intact and the chemical transformations were demonstrated to be reversible. This robustness is promising for various applications as it suggests that electronic and mechanical properties can be maintained through multiple processing and transformation stages. Scientific Achievement Molecular Foundry researchers have developed a method to create and control mesoporous architecture in metal chalcogenides (a class of semiconductors used in light- and energy-harvesting devices) that was maintained during reversible chemical transformations.

102

Tunable Transmittance of Near-infrared and Visible Light in Reconstructed  

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Tunable Transmittance of Near-infrared and Visible Light in Reconstructed Tunable Transmittance of Near-infrared and Visible Light in Reconstructed Nanocrystal-in-Glass Composite Films Thursday, October 31, 2013 The bonding arrangement in amorphous materials plays a dominant role in determining their electrochemical, optical and transport properties. However, it remains a challenge to manipulate amorphous structures in a controlled manner. Recently, scientists at the Molecular Foundry at Lawrence Berkeley National Laboratory (LBNL) developed synthetic protocols for incorporating well-defined nanocrystals into amorphous materials [1,2]. This "nanocrystal-in-glass" approach not only allows combining two functional components in one material, but it could also provide a handle, by virtue of the interfacial covalent bond, for manipulating the glass

103

Untitled-1  

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Synergism Synergism in binary nanocrystal superlattices leads to enhanced p-type conductivity in self-assembled PbTe/Ag 2 Te thin films JEFFREY J. URBAN 1 *, DMITRI V. TALAPIN 2 , ELENA V. SHEVCHENKO 2 , CHERIE R. KAGAN 1 AND CHRISTOPHER B. MURRAY 1 1 I.B.M. T. J. Watson Research Center, Nanoscale Materials and Devices Group, 1101 Kitchawan Road, Yorktown Heights, New York 10598, USA 2 The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA * e-mail: urban@post.harvard.edu Published online: 21 January 2007; doi:10.1038/nmat1826 The ordered cocrystallization of nanoparticles into binary superlattices enables close contact of nanocrystals with distinct physical properties, providing a route to 'metamaterials' design. Here we present the first electronic measurements of multicomponent nanocrystal solids composed of PbTe and Ag 2 Te, demonstrating

104

News Item  

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Frantisek Svec Frantisek Svec Svec Facility Director, Organic and Macromolecular Synthesis fsvec@lbl.gov 510.486.7964 personal website Biography Frantisek (Frank) received both degrees B.S. in chemistry and Ph.D. in polymer chemistry from the Institute of Chemical Technology, Prague (Czech Republic) in 1965 and 1969, respectively. In 1976 he joined the Institute of Macromolecular Chemistry of the Czechoslovak Academy of Sciences where he was promoted through the ranks to the Head of Department and the Scientific Secretary of the Institute. He accepted an offer and joined faculty at Cornell University in 1992. Since 1997, he is appointed at the University of California, Berkeley. He currently works as Facility Director in the Molecular Foundry of the Lawrence Berkeley National Laboratory. Dr.

105

News Item  

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Combinatorial Nanoscience Shines in Pure Colors Combinatorial Nanoscience Shines in Pure Colors Green/red purity vs. total intensity, observed in the various lanthanide ion combinations. The Molecular Foundry's Delia Milliron and colleagues have employed a powerful combinatorial approach to synthesize nanocrystals that glow in bright, pure colors when excited with near infrared light. - a process known as upconversion. These nanocrystals may allow for biological imaging with less harmful radiation than current methods, and can be more easily tracked and quantified due to their single color emission. Milliron's team used a wide-sweeping approach to identify promising lanthanide ion combinations, using the automatic synthesis robot, WANDA, able to perform 96 different reactions in parallel. Ultimately four

106

DNA  

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directed directed assembly of nanoparticle linear structure for nanophotonics Baoquan Ding, a͒ Stefano Cabrini, b͒ Ronald N. Zuckermann, and Jeffrey Bokor Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Rd., Berkeley, California 94720 ͑Received 17 June 2008; accepted 22 December 2008; published 2 February 2009͒ Assemblies of metal nanospheres have shown interesting properties for nanophotonics. Here the authors describe a method to use robust DNA multicrossover molecules to organize Au nanoparticles with different sizes to form well controlled linear chain structures with desired distance below 10 nm between the particles. Au particles with only one piece of DNA attached are purified individually. Three different sizes DNA-Au conjugates then hybridize with five other DNA strands to form the stiff triple crossover ͑TX͒ motif. The linkage position

107

Page not found | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

41 - 5650 of 28,560 results. 41 - 5650 of 28,560 results. Download EIS-0265-SA-72: Supplement Analysis Watershed Management Program - Yakima Basin Side Channels Project, Scatter Creek/Plum Creek Land Acquisition Phase II http://energy.gov/nepa/downloads/eis-0265-sa-72-supplement-analysis Download CX-008704: Categorical Exclusion Determination Grand Coulee-Bell No. 3 Double Circuit 230 Kilovolt Transmission Line Reconductoring Project CX(s) Applied: B1.3 Date: 05/31/2012 Location(s): Washington, Washington, Washington Offices(s): Bonneville Power Administration http://energy.gov/nepa/downloads/cx-008704-categorical-exclusion-determination Download EA-1441: Environmental Assessment Construction and Operation of the Molecular Foundry at Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, California

108

News Item  

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3, 2013 3, 2013 Time: 11:00 am Speaker: Alex Weber-Bargioni, The Molecular Foundry Title: Investigating the Propagation of Optically Excited States and Optoelectronic Processes in Nano Building Block Assemblies Location: 67-3111 Chemla room Controlling individual excited states and their deliberate movement through a material is one of the ultimate goals that will provide material scientist with a complete new freedom to develop novel material functionalities. Realizing such a control would enable to direct energy to specific sites in a material where specific work can be performed. Nano materials have in principle the potential to realize this vision since the material property determining electronic structure can be tuned via geometry, material composition, interfaces and environment. However, we are

109

Laboratories for the 21st Century Case Studies | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Case Studies Case Studies Laboratories for the 21st Century Case Studies October 8, 2013 - 10:51am Addthis These case studies feature examples of energy-efficient laboratories for the 21st century. The Featured Concepts Table outlines technologies covered in each case study. Fume Hood Sash Stickers Increases Laboratory Safety and Efficiency at Minimal Cost Molecular Foundry at Lawrence Berkeley National Laboratory Science and Technology Facility at the National Renewable Energy Laboratory Robert S. Kerr Environmental Research Center Process and Environmental Technology Laboratory at Sandia National Laboratories Louis Stokes Laboratories Building 50 National Vehicle and Fuel Emissions Laboratory Georgia Public Health Laboratory Marian E. Koshland Integrated Natural Science Center at Haverford

110

Microsoft PowerPoint - 16.1045_Peer Reviews Panel_Lehman Workshop Briefing w-headings  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Science Science Peer Reviews 101 Daniel R. Lehman, Director Office of Project Assessment Office of Project Assessment Office of Science Peer Review 101 Panel Members Mr. Daniel Lehman, Director, Office of Project Assessment Office of Science Mr. Hanley Lee, Deputy Manager, SLAC Site Office (formerly SC Federal Project Director for the LCLS Project) Mr. James Krupnick, Associate Lab. Director/Chief Operating Officer Lawrence Berkeley National Laboratory (formerly Project Director for the Molecular Foundry Project) Mr. Scott Samuelson, PMP Acting Director, NNSA Office of Major Systems Acquisitions (formerly NNSA Federal Project Director for the NIF Project) Office of Science Peer Reviews 101 (formerly NNSA Federal Project Director for the NIF Project) 2 Office of Science Peer Reviews 101

111

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Revealing nanorod formation with liquid-cell TEM Revealing nanorod formation with liquid-cell TEM Sequential TEM images show Pt3Fe nanorods forming by first making a kinked chain which then straightens out. On right, High-resolution STEM images reveal changes in crystal orientation as the chains relax. Materials Science Division researcher Haimei Zheng, the Molecular Foundry's Stephen Whitelam, and colleagues have imaged iron-platinum nanoparticle forming from solution, helping resolve a decades-long debate about growth dynamics. By understanding how nanoparticles grow, researchers can better tailor their properties for cheap, efficient energy-related technologies. Researchers have long assumed that nanoparticles grow in solution as molecules gradually attach to a nanoparticle nucleus, but recently they

112

In situ photoelectron spectroscopy study of water adsorption on model biomaterial surfaces  

NLE Websites -- All DOE Office Websites (Extended Search)

184024 184024 (7pp) doi:10.1088/0953-8984/20/18/184024 In situ photoelectron spectroscopy study of water adsorption on model biomaterial surfaces G Ketteler 1 , P Ashby 2 , B S Mun 3,4 , I Ratera 5 , H Bluhm 6 , B Kasemo 1 and M Salmeron 2,5 1 Chalmers University of Technology, Department of Applied Physics, 41296 Gothenburg, Sweden 2 Molecular Foundry, Lawrence Berkeley National Laboratories, Berkeley, CA 94720, USA 3 Advanced Light Source, Lawrence Berkeley National Laboratories, Berkeley, CA 94720, USA 4 Department of Applied Physics, Hanyang University, Ansan, Kyunggi-Do 426-791, Korea 5 Materials Science Division, Lawrence Berkeley National Laboratories, Berkeley, CA 94720, USA 6 Chemical Sciences Division, Lawrence Berkeley National Laboratories, Berkeley, CA 94720, USA Received 10 July 2007, in final form 13 September 2007 Published 17 April 2008 Online at stacks.iop.org/JPhysCM/20/184024

113

MEMORANDUM OF UNDERSTANDING  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

OF OF UNDERSTANDING for Implementation of a Standardized Approach to User Agreements at the U.S. Department of Energy's Nanoscale Science Research Centers By and Among The U.S. Department of Energy Office of Basic Energy Sciences and The U.S. Department of Energy National Nuclear Security Administration and The Center for Nanoscale Materials at Argonne National Laboratory as operated by the University of Chicago under its U.S. Department of Energy Contract and The Center for Functional Nanomaterials at Brookhaven National Laboratory as operated by Brookhaven Science Associates, LLC under its U.S. Department of Energy Contract and The Molecular Foundry at Lawrence Berkeley National Laboratory as operated by the Regents of the University of California under its U.S. Department of Energy Contract and The Center for Integrated Nanotechnologies at Los Alamos National Laboratory

114

Dancing in the Dark: Berkeley Lab Scientists Computing at NERSC Shed New  

NLE Websites -- All DOE Office Websites (Extended Search)

Dancing in the Dark Dancing in the Dark Dancing in the Dark Berkeley Lab scientists computing at NERSC shed new light on protein-salt interactions August 11, 2010 Contact: John Hules, JAHules@lbl.gov , +1 510 486 6008 To study nanostructures in real environments, Berkeley Lab scientists have combined theoretical and experimental approaches to glimpse into a protein's interaction with simple salts in water. Enabled by x-ray absorption simulation software developed at Berkeley Lab's Molecular Foundry, these findings shed new light on how salts impact protein structure at the atomic level. Simulation of the interaction between triglycine and dissolved sodium sulfite in water shows the long chain-like triglycine molecule (center) interacting directly with sulfite anions (tripods of yellow and red atoms)

115

Argonne CNM Highlight: NSTI 2007  

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DOE Nanoscale Centers Meet at NSTI 2007 DOE Nanoscale Centers Meet at NSTI 2007 Representatives of the five U.S. Department of Energy Office of Basic Energy Science (DOE-BES) Nanoscale Science Research Centers came together on May 22 and 23, 2007, at the 10th Annual Nanoscience and Technology Institute (NSTI) meeting in Santa Clara, California. An exhibitor booth was staffed by Jim Bustillo of the Molecular Foundry at Lawrence Berkeley National Laboratory, Katie Carrado and Carrie Clark of the Center for Nanoscale Materials at Argonne National Laboratory, Tony Haynes of the Center for Nanophase Materials Sciences at Oak Ridge National Laboratory, and Neal Shinn of the Center for Integrated Nanotechnologies at Sandia National Laboratories Representatives of DOE Nanoscience Centers at NSTI 2007

116

Biomimetic Nanostructures: Creating  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomimetic Biomimetic Nanostructures: Creating a High-Affinity Zinc-Binding Site in a Folded Nonbiological Polymer Byoung-Chul Lee, †,‡ Tammy K. Chu, † Ken A. Dill,* ,‡ and Ronald N. Zuckermann* ,† Biological Nanostructures Facility, The Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, Graduate group in Biophysics and Department of Pharmaceutical Chemistry, 600 16th Street, UniVersity of CaliforniasSan Francisco, San Francisco, California 94143 Received March 21, 2008; E-mail: dill@maxwell.compbio.ucsf.edu; rnzuckermann@lbl.gov Abstract: One of the long-term goals in developing advanced biomaterials is to generate protein-like nanostructures and functions from a completely nonnatural polymer. Toward that end, we introduced a high-affinity zinc-binding function into a peptoid (N-substituted glycine

117

Special Presentation: Key Findings from the Barrier Immune Radio  

NLE Websites -- All DOE Office Websites (Extended Search)

Special Presentation: Key Findings from the Barrier Immune Radio Special Presentation: Key Findings from the Barrier Immune Radio Communications Project Speaker(s): Francis Rubinstein Girish Ghatikar Peter Haugen Date: November 29, 2007 - 12:00pm Location: 90-3122 The Barrier Immune Radio Communications (BIRC) Project was established in January 2007 by the Demand Response Emerging Technologies Program (DRETD) to identify radio frequency technologies that could enable the widespread deployment of Demand Response strategies in buildings. Researchers from Lawrence Berkeley National Laboratory and Lawrence Livermore National Laboratory will present the key findings from this project in a one-hour presentation. Researchers found that several of the RF technologies tested at LBNL's Molecular Foundry building were able to provide sufficiently

118

Molecular Science Computing | EMSL  

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Molecular Science Computing Overview Cell Isolation and Systems Analysis Deposition and Microfabrication Mass Spectrometry Microscopy Molecular Science Computing NMR and EPR...

119

SCIENTIFIC NOTES AND NEWS  

Science Journals Connector (OSTI)

...went as far as Honanfu by rail; thence traveling by Chinese carts, pack animals, mule chairs, etc., the party proceeded...and are equipped for testing all kinds of steam, gas, hydraulic and electrical machinery. The iron foundry is being equipped...

1910-02-11T23:59:59.000Z

120

Actinic imaging of native and programmed defects on a full-field mask , K. A. Goldberga  

E-Print Network (OSTI)

c Global Foundries Dresden Module One. KG Wilschdorfer Landstr. 101, 01109 Dresden, Germany technology node. This is especially true for EUV lithography where the mask, the absorber pattern presented previously [3] separated the defects into the following categories: cleaning residue, particle

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

By-Products Utilization  

E-Print Network (OSTI)

) coal-ash and by replacing up to 9% of aggregates with wet-collected, low-lime, coarse coal-ash. Cast of coal fly ash, coal bottom ash, and used foundry sand in concrete and cast-concrete productsCenter for By-Products Utilization PROPERTIES OF CAST-CONCRETE PRODUCTS MADE WITH FBC ASH

Wisconsin-Milwaukee, University of

122

By-Products Utilization  

E-Print Network (OSTI)

interests include the use of coal fly ash, coal bottom ash, and used foundry sand in concrete and masonry led to high resistance to freezing and thawing. Ash slurry made with ASTM Class C fly ash can set too rapidly. In addition, ash slurry and sandy slurry made with Class C fly ash can develop a very high long

Wisconsin-Milwaukee, University of

123

Microwave Photonic Integrated Circuits for Millimeter-Wave Wireless Communications  

E-Print Network (OSTI)

transmission system," Opt. Express 20, pp. 1769- 1774 (2012) [12] M. Smit, X. Leijtens, E. Bente, J. van der Tol, H. Ambrosius, D. Robbins, M. Wale, N. Grote, M. Schell, "Generic foundry model for InP-based photonics," IET Optoelectronics, vol.5, no.5, pp...

Carpintero, G.; Balakier, K.; Yang, Z.; Guzmn, R.C.; Corradi, A.; Jimenez, A.; Kervella, G.; Fice, M.J.; Lamponi, M.; Chitoui, M.; van Dijk, F.; Renaud, C. C.; Wonfor, A.; Bente, E.A.J.M.; Penty, R.V.; White, I.H.; Seeds, A. J.

2014-05-06T23:59:59.000Z

124

Unique composition niobium-silicide alloy, plasma melted for the Air Force as part of  

E-Print Network (OSTI)

numerically controlled/ electric discharge machining (CNC/EDM); casting, rolling and forging; hydroforming to improve production quality and efficiencies. Our unique machining capabilities are routinely used Team, the Foundry-Machining Team, the Welding and Joining Team, and the Corrosion and Electrochemistry

125

MARSAME Appendix C C. EXAMPLES OF COMMON RADIONUCLIDES  

E-Print Network (OSTI)

Ra and progeny Depleted uranium collimators Metal Foundry 40 K 60 Co 137 Cs Thorium series control devices) 226 Ra and progeny Depleted uranium January 2009 C-1 NUREG-1575, Supp. 1 #12;Appendix C-thorium alloys Nickel-thorium alloys 147 Pm (lighted dials and gauges) 226 Ra and progeny (radium dials) Depleted

126

IEEE TRANSACTIONS ON INFORMATION FORENSICS AND SECURITY, VOL. 7, NO. 1, FEBRUARY 2012 51 Provably Secure Active IC Metering Techniques for  

E-Print Network (OSTI)

plant), outsourcing their fabrication to third-party providers. Several design com- panies that have of their fabrication offshore to third-party providers. In the earlier vertical market model, inhouse fabrication to is exacerbated by contracting the offshore foundries to lower

127

Seasonal and Regional Contributors of 1-Hydroxypyrene among Children near a Steel Mill  

Science Journals Connector (OSTI)

...in Table 1 Table 1. General characteristics of study...at a foundry and two engine plants. Am J Ind Med...Kinney PL, et al. Diesel exhaust exposure among...occupationally exposed to diesel exhaust. Int J Hyg Environ...epoxide-hemoglobin adducts in the general population. Cancer Epidemiol...

Mi-Sun Lee; Ki-Do Eum; Kiyoung Lee; Ho Kim; and Domyung Paek

2009-01-01T23:59:59.000Z

128

MICROFLUIDICS-BASED STRATEGIES FOR PROTEIN CRYSTALLOGRAPHY  

E-Print Network (OSTI)

MICROFLUIDICS-BASED STRATEGIES FOR PROTEIN CRYSTALLOGRAPHY Thesis by Megan J. Anderson In Partial of this project. #12;iv I would also like to thank all of the microfluidic foundry technicians who provided me laboratories to produce high-quality protein crystals, the use of microfluidic technology for structural

Quake, Stephen R.

129

An hybrid CP/MILP method for scheduling with energy costs  

E-Print Network (OSTI)

.artigues@laas.fr Abstract This paper deals with energy-related job scheduling for a foundry, in order to minimizeAn hybrid CP/MILP method for scheduling with energy costs Alain Ha¨it1 Christian Artigues2,3 1 the electricity bill. Accounting for energy and hu- man resource constraints leads to better solutions in terms

Paris-Sud XI, Université de

130

EMSL - Molecular Science Computing  

NLE Websites -- All DOE Office Websites (Extended Search)

computing Resources and Techniques Molecular Science Computing - Sophisticated and integrated computational capabilities, including scientific consultants, software, Cascade...

131

Molecular vibration demonstrations  

Science Journals Connector (OSTI)

Molecular vibration demonstrations ... Two dynamic models that illustrate the normal-mode vibrations of the water and benzene molecules. ...

George Turrell; Robert Demol

1987-01-01T23:59:59.000Z

132

Engineering Molecular Transformations  

NLE Websites -- All DOE Office Websites (Extended Search)

Engineering Molecular Transformations for Sustainable Energy Conversion Matthew Neurock* Departments of Chemical Engineering and Chemistry, UniVersity of Virginia, CharlottesVille,...

133

Accelerated Molecular Dynamics Methods  

Energy.gov (U.S. Department of Energy (DOE))

This presentation on Accelerated Molecular Dynamics Methods was given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006.

134

Molecular Science Computing Policies | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

and Microfabrication Mass Spectrometry Microscopy Molecular Science Computing NMR and EPR Spectroscopy and Diffraction Subsurface Flow and Transport Molecular Science Computing...

135

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Vibration Electron Trapping by Molecular Vibration Print Wednesday, 27 April 2005 00:00 In photoelectron spectroscopy experiments performed at the...

136

Molecular heat pump  

E-Print Network (OSTI)

We propose a novel molecular device that pumps heat against a thermal gradient. The system consists of a molecular element connecting two thermal reservoirs that are characterized by different spectral properties. The pumping action is achieved by applying an external force that periodically modulates molecular levels. This modulation affects periodic oscillations of the internal temperature of the molecule and the strength of its coupling to each reservoir resulting in a net heat flow in the desired direction. The heat flow is examined in the slow and fast modulation limits and for different modulation waveforms, thus making it possible to optimize the device performance.

Dvira Segal; Abraham Nitzan

2005-10-11T23:59:59.000Z

137

Structural Molecular Biology, SSRL  

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Biological Small Angle X-ray Scattering Workshop The SSRL Structural Molecular Biology Group hosted a 3-day comprehensive workshop on the use of non-crystalline small-angle...

138

Theory of Molecular Machines. I. Channel Capacity of Molecular Machines  

E-Print Network (OSTI)

Theory of Molecular Machines. I. Channel Capacity of Molecular Machines running title: Channel Capacity of Molecular Machines Thomas D. Schneider version = 5.76 of ccmm.tex 2004 Feb 3 Version 5.67 was submitted 1990 December 5 Schneider, T. D. (1991). Theory of molecular machines. I. Channel capacity

Schneider, Thomas D.

139

HNCO in molecular clouds  

SciTech Connect

In a survey of 18 molecular clouds, HNCO J/sub K/-1K1..-->..J'/sub K/'-1K'1 = 5/sub 05/..-->..4/sub 05/ and 4/sub 04/..-->..3/sub 03/ emission was etected in seven clouds, and possibly in one other. Emission in these transitions originates in high-density regions (n> or approx. =10/sup 6/ cm/sup -3/). The molecule's excitation requirements allow us to derive limits to excitation temperatures an optical depths. We discuss the possibility of clumping with respect to the beam and compare our results with data from other molecular species. The HNCO emission from Sgr A is an ordder of magnitude larger than the other detected sources as is the ratio ..delta..T +- /sub A/(HNCO 5/sub 05/..-->..4/sub 04/)/..delta..T +- /sub A/(C/sup 18/O 1..-->..0). HNCO is probably a constituent of most molecular clouds.

Jackson, J.M.; Armstrong, J.T.; Barrett, A.H.

1984-05-15T23:59:59.000Z

140

The molecular universe  

Science Journals Connector (OSTI)

......astrochemistry. Molecules play a fundamental role in many regions...astronomical chemical engine would simply grind to...the difference between diesel and petrol engines...need a vast supply of fundamental data on atomic, molecular...come. Molecules play a fundamental role in many regions......

Helen J Fraser; Martin R S McCoustra; David A Williams

2002-04-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

POLYMERSYNTHESIS& MOLECULAR/SOLUTION  

E-Print Network (OSTI)

/POSTDOC 404 GRAD/POSTDOC 405 GRAD 406 DARKENEDROOM 419A MOLECULAR BIOLOGY 419 HOTLAB 422BA MICROBIOLOGY 422B memory Sachin Mali and Eric Ouellette, Ph.D. students (Gilbert Lab): Demo of Instron and research explanation Shiril Sivan, Ph.D. student (Gilbert Lab): Demonstration of Hirox microscope, and imaging

Mather, Patrick T.

142

DATE:  

Office of Legacy Management (LM)

-RL5- DATE: September 13, 1990 TO: Alexander Williams (w 39 fusrap6 I FROM: Ed Mitchellzm SUBJECT: Elimination Recommendation for American Machine and Foundry in New York City The purpose of this note is to provide the following with respect to the former American Machine and Foundry Company (AMF) in New York City, New York--FUSRAP Considered Site Recommendation (g/13/90). 1 he recommendation is to eliminate the AMF New York City sites. If you agree, then please return an "approved" and dated copy of this note. Upon receipt of it, we will update the Considered-Sites Data Base for FUSRAP of DOE's intent to eliminate the site. Please call me at 353-1281 if you have +ny questions. cc: J. Wagoner D. Tonkay file FUSRAP NY.59 -------------------------------~---------------------------

143

Electrorefining cell evaluation  

SciTech Connect

Operational characteristics of the LANL electrorefining cell, a modified LANL electrorefining cell, and an advanced electrorefining cell (known as the CRAC cell) were determined. Average process yields achieved were: 75% for the LANL cell, 82% for the modified LANL cell, and 86% for the CRAC cell. All product metal from the LANL and modified LANL cells was within foundry specifications. Metal from one run in the CRAC cell exceeded foundry specifications for tantalum. The LANL and modified LANL cells were simple in design and operation, but product separation was more labor intensive than with the CRAC cell. The CRAC cell was more complicated in design but remained relatively simple in operation. A decision analysis concluded that the modified LANL cell was the preferred cell. It was recommended that the modified LANL cell be implemented by the Plutonium Recovery Project at Rocky Flats and that development of the CRAC cell continue. 8 refs., 22 figs., 12 tabs.

Bronson, M.C.; Thomas, R.L. (ed.)

1989-04-14T23:59:59.000Z

144

Molecular Squares as Molecular Sieves: Size-Selective Transport Through  

E-Print Network (OSTI)

Molecular Squares as Molecular Sieves: Size-Selective Transport Through Porous-Membrane squaresº: cyclic structures typically featuring metal-ion cor- ners and difunctional bridging ligands processes: size-selective molecular transport from a guest-containing solution to one initially free

145

Molecular Gas in Early-type Galaxies  

E-Print Network (OSTI)

toward the center (first seen in the molecular gas in A+3.4 Molecular Gas Mass . . . . . . .of the molecular gas . . . . . . . . . . 2.4.3 Mass of

Alatalo, Katherine Anne

2012-01-01T23:59:59.000Z

146

LINKER-FREE MOLECULAR WIRES  

Science Journals Connector (OSTI)

STRINGING CONJUGATED organic compounds between two electrodes via direct metal-carbon bonds rather than via linking groups will likely change the way molecular electronic circuits are wired. Although circuits made of molecular building blocks are not ...

LAUREN WOLF

2011-10-17T23:59:59.000Z

147

Viscosity-average molecular weight  

Science Journals Connector (OSTI)

n .... An averaged molecular weight for high polymers that relates most closely to measurements of dilute-solution viscosities ...

2007-01-01T23:59:59.000Z

148

Skipping toward Personalized Molecular Medicine  

Science Journals Connector (OSTI)

"Personalized molecular medicine." As with other catchy terms for big ideas, such as "reversing global warming" and "renewable energy," the concept of personalized molecular medicine is certainly important, but the path to achieving it is far from clear. When such phrases are considered, definitions... Personalized molecular medicine. As with other catchy terms for big ideas, such as reversing global warming and renewable energy, the concept of personalized molecular medicine is certainly important, but the path to achieving it is far from clear. ...

Hoffman E.P.

2007-12-27T23:59:59.000Z

149

System and process for the abatement of casting pollution, reclaiming resin bonded sand, and/or recovering a low BTU fuel from castings  

DOE Patents (OSTI)

Air is caused to flow through the resin bonded mold to aid combustion of the resin binder to form a low BTU gas fuel. Casting heat is recovered for use in a waste heat boiler or other heat abstraction equipment. Foundry air pollution is reduced, the burned portion of the molding sand is recovered for immediate reuse and savings in fuel and other energy is achieved.

Scheffer, Karl D. (121 Governor Dr., Scotia, NY 12302)

1984-07-03T23:59:59.000Z

150

Gasification of Mixed Plastic Wastes in a Moving-Grate Gasifier and Application of the Producer Gas to a Power Generation Engine  

Science Journals Connector (OSTI)

Due to the flame-assisted tar reforming with oxy-combustion of natural gas, the hydrogen content was significantly increased, resulting in an increase in the syngas caloric value and a decrease in the gas cleaning load downstream. ... An auxiliary burner was installed in front of each stage for preheating the inside of the gasifier. ... Such waste products include discarded tires, plastic, glass, steel, burnt foundry sand, and coal combustion byproducts (CCBs). ...

Jeung Woo Lee; Tae U Yu; Jae Wook Lee; Ji Hong Moon; Hyo Jae Jeong; Sang Shin Park; Won Yang; Uen Do Lee

2013-03-15T23:59:59.000Z

151

The environmental management of a ship channel-harbor complex  

E-Print Network (OSTI)

they don't respond well to most waste treatment processes. Heavy metals may come originally from corro- sion of in-plant process equipment, certain coatings, metal smelting, metal foundries, metal fabrication, and petrochemical by-products. The real... On Water Wastewater Characterization, Shrimp Processing and Canning EPA Crab and Shrimp Waste Treatment Definitions Average Effluent Values for 12 Shrimp Processors at the Port of Brownsville Fishing Harbor Pollution Sources for Selected Texas...

Reavis, Marvin William

2012-06-07T23:59:59.000Z

152

4/2/2014 www.scienceworldreport.com/home/news/services/print.php?article_id=12131 http://www.scienceworldreport.com/home/news/services/print.php?article_id=12131 1/2  

E-Print Network (OSTI)

4/2/2014 www.scienceworldreport.com/home/news/services/print.php?article_id=12131 http://www.scienceworldreport.com/home/news/services/print.php fabrication foundry that took an initial interest #12;4/2/2014 www.scienceworldreport.com/home/news/services/print.php?article_id=12131 http://www.scienceworldreport.com/home/news/services/print.php?article_id=12131 2/2 in Rao's work

Chiao, Jung-Chih

153

Big Thinking: The Power of Nanoscience (LBNL Science at the Theater)  

SciTech Connect

Science at the Theater, June 6th, 2011: Berkeley Lab scientists reveal how nanoscience will bring us cleaner energy, faster computers, and improved medicine. Alex Weber-Bargioni: How can we see things at the nanoscale? Alex is pioneering new methods that provide unprecedented insight into nanoscale materials and molecular interactions. The goal is to create rules for building nanoscale materials. Babak Sanii: Nature is an expert at making nanoscale devices such as proteins. Babak is developing ways to see these biological widgets, which could help scientists develop synthetic devices that mimic the best that nature has to offer. Ting Xu: How are we going to make nanoscale devices? A future in which materials and devices are able to assemble themselves may not be that far down the road. Ting is finding ways to induce a wide range of nanoscopic building blocks to assemble into complex structures. Delia Milliron: The dividends of nanoscience could reshape the way we live, from smart windows and solar cells to artificial photosynthesis and improved medical diagnosis. Delia is at the forefront of converting fundamental research into nanotechnology. Moderated by Jim DeYoreo, interim director of the Molecular Foundry, a facility located at Berkeley Lab where scientists from around the world address the myriad challenges in nanoscience.

Milliron, Delia; Sanili, Babak; Weber-Bargioni, Alex; Xu, Ting

2011-06-06T23:59:59.000Z

154

NEWTON's Molecular Biology References  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Biology References Molecular Biology References Do you have a great reference link? Please click our Ideas page. Featured Reference Links: The Vitual Museum of Bacteria The Vitual Museum of Bacteria Visit the virtual museum of bacteria to learn more about bacteria and germs! This site brings together many links on bacteria, bacteriology, and related topics available on the web. It also provides crystal-clear information about many aspects of bacteria. The American Society of Cell Biology Cell Biology Educational Resources This site, sponsered by the American Society of Cell Biology, provides additional web links to everything from, general educational sites, to biology course materials, to teaching tools and more. National Center for Biotechnology Information National Center for Biotechnology Information

155

Molecular-beam scattering  

SciTech Connect

The molecular-beam technique has been used in three different experimental arrangements to study a wide range of inter-atomic and molecular forces. Chapter 1 reports results of a low-energy (0.2 kcal/mole) elastic-scattering study of the He-Ar pair potential. The purpose of the study was to accurately characterize the shape of the potential in the well region, by scattering slow He atoms produced by expanding a mixture of He in N/sub 2/ from a cooled nozzle. Chapter 2 contains measurements of the vibrational predissociation spectra and product translational energy for clusters of water, benzene, and ammonia. The experiments show that most of the product energy remains in the internal molecular motions. Chapter 3 presents measurements of the reaction Na + HCl ..-->.. NaCl + H at collision energies of 5.38 and 19.4 kcal/mole. This is the first study to resolve both scattering angle and velocity for the reaction of a short lived (16 nsec) electronic excited state. Descriptions are given of computer programs written to analyze molecular-beam expansions to extract information characterizing their velocity distributions, and to calculate accurate laboratory elastic-scattering differential cross sections accounting for the finite apparatus resolution. Experimental results which attempted to determine the efficiency of optically pumping the Li(2/sup 2/P/sub 3/2/) and Na(3/sup 2/P/sub 3/2/) excited states are given. A simple three-level model for predicting the steady-state fraction of atoms in the excited state is included.

Vernon, M.F.

1983-07-01T23:59:59.000Z

156

A compact molecular beam machine  

SciTech Connect

We have developed a compact, low cost, modular, crossed molecular beam machine. The new apparatus utilizes several technological advancements in molecular beams valves, ion detection, and vacuum pumping to reduce the size, cost, and complexity of a molecular beam apparatus. We apply these simplifications to construct a linear molecular beam machine as well as a crossed-atomic and molecular beam machine. The new apparatus measures almost 50 cm in length, with a total laboratory footprint less than 0.25 m{sup 2} for the crossed-atomic and molecular beam machine. We demonstrate the performance of the apparatus by measuring the rotational temperature of nitric oxide from three common molecular beam valves and by observing collisional energy transfer in nitric oxide from a collision with argon.

Jansen, Paul [Vrije Universiteit, 1081 HV Amsterdam (Netherlands); Chandler, David W.; Strecker, Kevin E. [Sandia National Laboratories, Livermore, California 94551 (United States)

2009-08-15T23:59:59.000Z

157

12.2 Coke Production 12.2.1 General  

E-Print Network (OSTI)

Metallurgical coke is produced by the destructive distillation of coal in coke ovens. Prepared coal is heated in an oxygen-free atmosphere (coked) until most volatile components in the coal are removed. The material remaining is a carbon mass called coke. Metallurgical coke is used in iron and steel industry processes (primarily in blast furnaces) to reduce iron ore to iron. Over 90 percent of the total coke production is dedicated to blast furnace operations. Foundry coke comprises most of the balance and is used by foundries in furnaces for melting metal and in the preparation of molds. Foundry coke production uses a different blend of coking coals, longer coking times, and lower coking temperatures relative to those used for metallurgical coke. Most coke plants are collocated with iron and steel production facilities, and the demand for coke generally corresponds with the production of iron and steel. There has been a steady decline in the number of coke plants over the past several years for many reasons, including a decline in the demand for iron/steel, increased production of steel by mini-mills (electric arc furnaces that do not use coke), and the lowering of the coke:iron ratio used in the blast furnace (e. g., increased use of pulverized coal injection). There were 18 coke plants operating in the U. S. in 2007.

unknown authors

158

Traffic of Molecular Motors  

E-Print Network (OSTI)

Molecular motors perform active movements along cytoskeletal filaments and drive the traffic of organelles and other cargo particles in cells. In contrast to the macroscopic traffic of cars, however, the traffic of molecular motors is characterized by a finite walking distance (or run length) after which a motor unbinds from the filament along which it moves. Unbound motors perform Brownian motion in the surrounding aqueous solution until they rebind to a filament. We use variants of driven lattice gas models to describe the interplay of their active movements, the unbound diffusion, and the binding/unbinding dynamics. If the motor concentration is large, motor-motor interactions become important and lead to a variety of cooperative traffic phenomena such as traffic jams on the filaments, boundary-induced phase transitions, and spontaneous symmetry breaking in systems with two species of motors. If the filament is surrounded by a large reservoir of motors, the jam length, i.e., the extension of the traffic jams is of the order of the walking distance. Much longer jams can be found in confined geometries such as tube-like compartments.

Stefan Klumpp; Melanie J. I. Mller; Reinhard Lipowsky

2005-12-06T23:59:59.000Z

159

Mysteries of 'molecular machines' revealed  

NLE Websites -- All DOE Office Websites (Extended Search)

companies and researchers to see the detailed inner workings of molecular machines. January 15, 2015 A picture of a membrane protein called cysZ determined with Phenix...

160

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Vibration Print In photoelectron spectroscopy experiments performed at the ALS, a group of researchers has found that electronic transitions normally...

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

Optical Modulation of Molecular Conductance  

NLE Websites -- All DOE Office Websites (Extended Search)

Optical Modulation of Molecular Conductance Authors: Battacharyya, S., Kibel, A., Kodis, G., Liddell, P. A., Gervaldo, M., Gust, D., and Lindsay, S. Title: Optical Modulation of...

162

REVIEW ARTICLE Taming molecular beams  

E-Print Network (OSTI)

REVIEW ARTICLE Taming molecular beams The motion of neutral molecules in a beam can be manipulated time-varying fields can be used to decelerate or accelerate beams of molecules to any desired velocity. We review the possibilities that this molecular-beam technology offers, ranging from ultrahigh

Loss, Daniel

163

OECM  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

S . D E P A R T ME N T OF S . D E P A R T ME N T OF R oot Ca u s e A na l y s i s C o nt r a c t a nd P r o j e c t Ma na g e me nt A p r i l 2 0 0 8 Cover Photo: Winner of the "DOE 2007 Excellence Award in Project Management," Office of Science's Lawrence Berkeley National Laboratory, "Molecular Foundry Project"; an $85 million LEED "Gold" certified facility completed within cost and schedule. U . S . D E P A R T ME N T OF R oot Ca u s e A na l y s i s C o nt r a c t a nd P r o j e c t Ma na g e me nt A p r i l 2 0 0 8 iii Root Cause Analysis: Contract and Project Management APRIL 2008 Executive Summary The U.S. Department of Energy (hereafter referred to as DOE or the Department and inclusive of the National Nuclear Security Administration) dedicates substan-

164

Accelerated Molecular Dynamics Simulation of Thermal Desorption.  

E-Print Network (OSTI)

??Desorption is a process ubiquitous in phenomena involving surfaces. However, it has rarely been simulated on the molecular level. Molecular dynamics simulation can provide the (more)

Becker, Kelly

2008-01-01T23:59:59.000Z

165

Molecular Modeling at Plastic Recycling  

Science Journals Connector (OSTI)

The possibility to model the new materials from recycled post industrial polymer rejects by molecular modeling methods was investigated by comparison of the results obtained from the simulation process and the experiments.

Laura Martinelli; Sabino Sinesi; Alessio Baron Toaldo; Maurizio Fermeglia; Paola Posocco; Tomasz Szczurek; Marek Kozlowski

2007-01-01T23:59:59.000Z

166

Molecular Imaging Applications in Nanomedicine  

Science Journals Connector (OSTI)

The purpose of this article is to explore how molecular imaging techniques can be used as useful adjunts in the development of nanomedicine and in personalizing treatment of patients....

King C.P. Li; Sunil D. Pandit; Samira Guccione

2004-06-01T23:59:59.000Z

167

Steric effects in molecular adsorption  

SciTech Connect

The results of a molecular beam surface scattering experiment with preferentially orientated NO on Ag(111) are given. In adsorption molecules oriented with the O end towards the surface have a larger trapping probability.

Tenner, M.G.; Kuipers, E.W.; Kleyn, A.W.; Stolte, S.

1988-11-15T23:59:59.000Z

168

Molecular handling of photosynthetic proteins for molecular assembly construction  

Science Journals Connector (OSTI)

Methods of constructing proteins were examined with special reference to the molecular assembly using photosynthetic \\{RCs\\} as membrane proteins. Molecular assemblies at the interfaces were studied by LB films, adsorption to the surface and reconstitution into liposomes and bilayer lipid membranes. The applications of biological specific ligands (recognition and binding), combinatorial chemical method, 2-D and 3-D order array assemblies and modification of protein molecules to make fusion proteins, as well as physical methods of manipulation of molecules by AFM tips and electric fields were reviewed.

Jun Miyake; Masayuki Hara

1997-01-01T23:59:59.000Z

169

Modeling Molecular Dynamics from Simulations  

SciTech Connect

Many important processes in biology occur at the molecular scale. A detailed understanding of these processes can lead to significant advances in the medical and life sciences. For example, many diseases are caused by protein aggregation or misfolding. One approach to studying these systems is to use physically-based computational simulations to model the interactions and movement of the molecules. While molecular simulations are computationally expensive, it is now possible to simulate many independent molecular dynamics trajectories in a parallel fashion by using super- or distributed- computing methods such as Folding@Home or Blue Gene. The analysis of these large, high-dimensional data sets presents new computational challenges. In this seminar, I will discuss a novel approach to analyzing large ensembles of molecular dynamics trajectories to generate a compact model of the dynamics. This model groups conformations into discrete states and describes the dynamics as Markovian, or history-independent, transitions between the states. I will discuss why the Markovian state model (MSM) is suitable for macromolecular dynamics, and how it can be used to answer many interesting and relevant questions about the molecular system. I will also discuss many of the computational and statistical challenges in building such a model, such as how to appropriately cluster conformations, determine the statistical reliability, and efficiently design new simulations.

Hinrichs, Nina Singhal (University of Chicago) [University of Chicago

2009-01-28T23:59:59.000Z

170

The Entire Molecular Biology Archive  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Biology Archives Molecular Biology Archives Molecular Biology, Since May 2000 Table of Contents: Blood pH and Oxygen DNA Extraction Flesh Eating Bacteria Amino Acid Differences Lyme Disease Effects Vinegar and Alcohol Mosquito and Blood Caffeine and Smoking Bread Mold and pH Hemocyanin and Hemerythrin Hodospin Man-made Bacteria Pregnancy Tips mRNA Killing Bacteria Gram Stain Milk Bacteria Denatured Protein Pseudmands Bacteria Nucleotide Order Bacteria Resistance Albinism Genes DNA Healing Re-constitution of Proteins H. pylori and Multiple sclerosis Smallest Organism Sugars and Fats Bacteria Systematics Slow Regeneration Media Cultures Butter and Bacteria AIDS and Survival in Air Cell Intelligence Giardia gingivalis Meat Bacteria Pus and Immune Cells Chalones Culture of T. ferrooxisans Amphibian E. coli

171

Gas-Phase Molecular Dynamics  

NLE Websites -- All DOE Office Websites (Extended Search)

Gas-Phase Molecular Dynamics Gas-Phase Molecular Dynamics The Gas-Phase Molecular Dynamics Group is dedicated to developing and applying spectroscopic and theoretical tools to challenging problems in chemical physics related to reactivity, structure, dynamics and kinetics of transient species. Recent theoretical work has included advances in exact variational solution of vibrational quantum dynamics, suitable for up to five atoms in systems where large amplitude motion or multiple strongly coupled modes make simpler approximations inadequate. Other theoretical work, illustrated below, applied direct dynamics, quantum force trajectory calculations to investigate a series of reactions of the HOCO radical. The potential energy surface for the OH + CO/ H + CO2 reaction, showing two barriers (TS1 and TS2) and the deep HOCO well along the minimum energy pathway. The inset figure shows the experimental and calculated reactivity of HOCO with selected collision partners. See J.S. Francisco, J.T. Muckerman and H.-G. Yu, "HOCO radical chemistry,"

172

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Vibration Print Electron Trapping by Molecular Vibration Print In photoelectron spectroscopy experiments performed at the ALS, a group of researchers has found that electronic transitions normally thought to be forbidden can in fact be excited in conjunction with certain types of molecular vibrations. Specifically, they found that when the symmetry of a linear triatomic molecule is broken by asymmetric vibrational modes, photoelectrons can become temporarily trapped by the molecule before ultimately escaping, giving rise to a broad feature in the photoelectron spectrum known as a shape resonance. This process represents a novel type of symmetry-breaking phenomenon that has not been observed previously but appears to be widespread. Such coupling between electronic motion and nuclear motion becomes increasingly important as scientists learn more about the geometry and dynamics of novel chemical structures such as those found in nanodevices and transient chemical species, and the results have implications for studies that use photoelectron spectroscopy as a diagnostic tool.

173

Atomic, Molecular & Optical Sciences  

NLE Websites -- All DOE Office Websites (Extended Search)

Atomic, Molecular and Optical Sciences Atomic, Molecular and Optical Sciences The goal of the program is to understand the structure and dynamics of atoms and molecules using photons and ions as probes. The current program is focussed on studying inner-shell photo-ionization and photo-excitation of atoms and molecules, molecular orientation effects in slow collisions, slowing and cooling molecules, and X-ray photo-excitation of laser-dressed atoms. The experimental and theoretical efforts are designed to break new ground and to provide basic knowledge that is central to the programmatic goals of the Department of Energy (DOE). Unique LBNL facilities such as the Advanced Light Source (ALS), the ECR ion sources at the 88-inch cyclotron, and the National Energy Research Scientific Computing Center (NERSC) are

174

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Vibration Print Electron Trapping by Molecular Vibration Print In photoelectron spectroscopy experiments performed at the ALS, a group of researchers has found that electronic transitions normally thought to be forbidden can in fact be excited in conjunction with certain types of molecular vibrations. Specifically, they found that when the symmetry of a linear triatomic molecule is broken by asymmetric vibrational modes, photoelectrons can become temporarily trapped by the molecule before ultimately escaping, giving rise to a broad feature in the photoelectron spectrum known as a shape resonance. This process represents a novel type of symmetry-breaking phenomenon that has not been observed previously but appears to be widespread. Such coupling between electronic motion and nuclear motion becomes increasingly important as scientists learn more about the geometry and dynamics of novel chemical structures such as those found in nanodevices and transient chemical species, and the results have implications for studies that use photoelectron spectroscopy as a diagnostic tool.

175

Symmetry and dynamics of molecular rotors in amphidynamic molecular crystals  

Science Journals Connector (OSTI)

...axial symmetry order Cn represented with a heavy line with the enclosure formed by their close...Nano & Molecular Medicine, University of Missouri-Columbia...20 g of a 60% dispersion in mineral oil) in 500 mL of 1,2-dimethoxyethane...

Steven D. Karlen; Horacio Reyes; R. E. Taylor; Saeed I. Khan; M. Frederick Hawthorne; Miguel A. Garcia-Garibay

2010-01-01T23:59:59.000Z

176

Electron Trapping by Molecular Vibration  

NLE Websites -- All DOE Office Websites (Extended Search)

Electron Trapping by Molecular Electron Trapping by Molecular Vibration Electron Trapping by Molecular Vibration Print Wednesday, 27 April 2005 00:00 In photoelectron spectroscopy experiments performed at the ALS, a group of researchers has found that electronic transitions normally thought to be forbidden can in fact be excited in conjunction with certain types of molecular vibrations. Specifically, they found that when the symmetry of a linear triatomic molecule is broken by asymmetric vibrational modes, photoelectrons can become temporarily trapped by the molecule before ultimately escaping, giving rise to a broad feature in the photoelectron spectrum known as a shape resonance. This process represents a novel type of symmetry-breaking phenomenon that has not been observed previously but appears to be widespread. Such coupling between electronic motion and nuclear motion becomes increasingly important as scientists learn more about the geometry and dynamics of novel chemical structures such as those found in nanodevices and transient chemical species, and the results have implications for studies that use photoelectron spectroscopy as a diagnostic tool.

177

BE.442 Molecular Structure of Biological Materials, Fall 2005  

E-Print Network (OSTI)

Basic molecular structural principles of biological materials. Molecular structures of various materials of biological origin, including collagen, silk, bone, protein adhesives, GFP, self-assembling peptides. Molecular ...

Zhang, Shuguang, Dr.

178

Institute for Molecular Engineering | Argonne National Laboratory  

NLE Websites -- All DOE Office Websites (Extended Search)

Learn more about the Institute for Molecular Engineering. Learn more about the Institute for Molecular Engineering. When completed in early 2015, the William Eckhardt Research Center at the University of Chicago will be the home of the Institute of Molecular Engineering. Institute for Molecular Engineering The new Institute for Molecular Engineering explores innovative technologies that address fundamental societal problems through advances in nanoscale manipulation and design at a molecular scale. Addressing Societal Problems with Molecular Science With renowned scientists from around the world, the Institute for Molecular Engineering is defining a nascent field of study that has the potential to address fundamental problems of societal import. The Institute was created in partnership with the University of Chicago and builds on the tradition

179

How to Calculate Molecular Column Density  

E-Print Network (OSTI)

The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we describe the basic physics behind the radiative and collisional excitation of molecules and the radiative transfer of their emission, we derive a general expression for the molecular column density. As the calculation of the molecular column density involves a knowledge of the molecular energy level degeneracies, rotational partition functions, dipole moment matrix elements, and line strengths, we include generalized derivations of these molecule-specific quantities. Given that approximations to the column density equation are often useful, we explore the optically thin, optically thick, and low-frequency limits to our derived general molecular column density relation. We also evaluate the limitations of the common assumption that the molecular excitation temperature is con...

Mangum, Jeffrey G

2015-01-01T23:59:59.000Z

180

14th international symposium on molecular beams  

SciTech Connect

This report discusses research being conducted with molecular beams. The general topic areas are as follows: Clusters I; reaction dynamics; atomic and molecular spectroscopy; clusters II; new techniques; photodissociation dynamics; and surfaces.

Not Available

1992-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


181

14th international symposium on molecular beams  

SciTech Connect

This report discusses research being conducted with molecular beams. The general topic areas are as follows: Clusters I; reaction dynamics; atomic and molecular spectroscopy; clusters II; new techniques; photodissociation & dynamics; and surfaces.

Not Available

1992-09-01T23:59:59.000Z

182

Challenges for molecular neuroimaging with MRI  

E-Print Network (OSTI)

Magnetic resonance (MRI)-based molecular imaging methods are beginning to have impact in neuroscience. A growing number of molecular imaging agents have been synthesized and tested in vitro, but so far relatively few have ...

Lelyveld, Victor S.

183

Single molecule measurements and molecular motors  

Science Journals Connector (OSTI)

...Hideyuki Okano and Atsushi Iriki Single molecule measurements and molecular motors...Suita, Osaka 565-0871, Japan Single molecule imaging and manipulation are...machines like molecular motors. The single molecule measurements allow a dynamic...

2008-01-01T23:59:59.000Z

184

Phaser.MRage: automated molecular replacement  

Science Journals Connector (OSTI)

The functionality of the molecular-replacement pipeline phaser.MRage is introduced and illustrated with examples.

Bunk?czi, G.

2013-10-18T23:59:59.000Z

185

Energy dissipation in bio molecular machines  

E-Print Network (OSTI)

Energy dissipation in bio molecular machines Thesis for the degree of Philosophiae Doctor Trondheim applied to molecular machines and energy trans- duction and dissipation in these. The main result to include heat effects. This framework is general and can be applied to other molecular machines as well

Kjelstrup, Signe

186

Molecular Ecology NCGR May 2003 Physiology and Molecular Ecology of Synechococcus WH8102  

E-Print Network (OSTI)

Molecular Ecology NCGR May 2003 1 Physiology and Molecular Ecology of Synechococcus WH8102 DOE is to provide a summary of the literature on the physiology and molecular ecology of bacteria and in particular to be a comprehensive review. Excellent current detailed reviews are available on the physiology and molecular ecology

187

Molecular Science Computing: 2010 Greenbook  

SciTech Connect

This 2010 Greenbook outlines the science drivers for performing integrated computational environmental molecular research at EMSL and defines the next-generation HPC capabilities that must be developed at the MSC to address this critical research. The EMSL MSC Science Panel used EMSLs vision and science focus and white papers from current and potential future EMSL scientific user communities to define the scientific direction and resulting HPC resource requirements presented in this 2010 Greenbook.

De Jong, Wibe A.; Cowley, David E.; Dunning, Thom H.; Vorpagel, Erich R.

2010-04-02T23:59:59.000Z

188

Molecular Fundamentals of Enzyme Nanogels  

Science Journals Connector (OSTI)

Molecular Fundamentals of Enzyme Nanogels ... In addition to the H-bond, a static electronic force or hydrophobic interactions may also be anticipated to create a monomer?enzyme assembly and fabricate various enzyme nanogels and thus merit further efforts. ... Combinatorial approaches are increasingly applied in the design of robust immobilized enzymes by rational combination of fundamental immobilization techniques (i.e., non-covalent adsorption, covalent binding, entrapment, and encapsulation) or with other relevant technologies. ...

Jun Ge; Diannan Lu; Jun Wang; Ming Yan; Yunfeng Lu; Zheng Liu

2008-10-21T23:59:59.000Z

189

Molecular potentials and relaxation dynamics  

SciTech Connect

The use of empirical pseudopotentials, in evaluating interatomic potentials, provides an inexpensive and convenient method for obtaining highly accurate potential curves and permits the modeling of core-valence correlation, and the inclusion of relativistic effects when these are significant. Recent calculations of the X/sup 1/..sigma../sup +/ and a/sup 3/..sigma../sup +/ states of LiH, NaH, KH, RbH, and CsH and the X/sup 2/..sigma../sup +/ states of their anions are discussed. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, and this has been coupled with the development of compact, higly-optimized basis sets for the corresponding one- and two-electron atoms. Comparisons of the neutral potential curves with experiment and other ab initio calculations show good agreement (within 1000 cm/sup -1/ over most of the potential curves) with the difference curves being considerably more accurate. In the method of computer molecular dynamics, the force acting on each particle is the resultant of all interactions with other atoms in the neighborhood and is obtained as the derivative of an effective many-body potential. Exploiting the pseudopotential approach, in obtaining the appropriate potentials may be very fruitful in the future. In the molecular dynamics example considered here, the conventional sum-of-pairwise-interatomic-potentials (SPP) approximation is used with the potentials derived either from experimental spectroscopic data or from Hartree-Fock calculations. The problem is the collisional de-excitation of vibrationally excited molecular hydrogen at an Fe surface. The calculations have been carried out for an initial vibrotational state v = 8, J = 1 and a translational temperature corresponding to a gas temperature of 500/sup 0/K. Different angles of approach and different initial random impact points on the surface have been selected. For any given collision with the wall, the molecule may pick up or lose vibrotatonal and translational energy.

Karo, A.M.

1981-05-18T23:59:59.000Z

190

Molecular Design of Crosslinked Copolymers  

E-Print Network (OSTI)

is also shown to be an e ective optimization method. iii Acknowledgements This project was funded by NIH grants R13-DK069504-03 and NIH/NIDCR grant DE014392 (PI: Spencer). I would like to thank Dr. Spencer, Dr. Ye, and Dr. Park for helping me understand... polymer network makes devel- opment of quantitative structure property relations (QSPRs) di cult. Much of the current molecular design research focuses on relatively simple molecules, for which de- terministic optimization algorithms can be applied...

Eslick, John

2009-01-01T23:59:59.000Z

191

Fundamental Vibration of Molecular Hydrogen  

Science Journals Connector (OSTI)

The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 210-4??cm-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is derived from the combination difference between electronic excitation from the X1?g+, v=0, and v=1 levels to a common EF1?g+, v=0 level. Agreement within 1? between the experimental result and a full abinitio calculation provides a stringent test of quantum electrodynamics in a chemically bound system.

G. D. Dickenson; M. L. Niu; E. J. Salumbides; J. Komasa; K. S. E. Eikema; K. Pachucki; W. Ubachs

2013-05-08T23:59:59.000Z

192

Molecular Components of Catalytic Selectivity  

SciTech Connect

Selectivity, that is, to produce one molecule out of many other thermodynamically feasible product molecules, is the key concept to develop 'clean manufacturing' processes that do not produce byproducts (green chemistry). Small differences in potential energy barriers for elementary reaction steps control which reaction channel is more likely to yield the desired product molecule (selectivity), instead of the overall activation energy for the reaction that controls turnover rates (activity). Recent studies have demonstrated the atomic- or molecular-level tailoring of parameters such as the surface structures of active sites that give rise to nanoparticle size and shape dependence of turnover rates and reaction selectivities. Here, we highlight seven molecular components that influence reaction selectivities. These include: surface structure, adsorbate-induced restructuring, adsorbate mobility, reaction intermediates, surface composition, charge transport, and oxidation states for model metal single crystal and colloid nanoparticle catalysts. We show examples of their functioning and describe in-situ instruments that permit us to investigate their roles in surface reactions.

Somorjai, Gabor A.; Park, Jeong Y.

2008-07-02T23:59:59.000Z

193

Radiation in molecular dynamic simulations  

SciTech Connect

Hot dense radiative (HDR) plasmas common to Inertial Confinement Fusion (ICF) and stellar interiors have high temperature (a few hundred eV to tens of keV), high density (tens to hundreds of g/cc) and high pressure (hundreds of Megabars to thousands of Gigabars). Typically, such plasmas undergo collisional, radiative, atomic and possibly thermonuclear processes. In order to describe HDR plasmas, computational physicists in ICF and astrophysics use atomic-scale microphysical models implemented in various simulation codes. Experimental validation of the models used to describe HDR plasmas are difficult to perform. Direct Numerical Simulation (DNS) of the many-body interactions of plasmas is a promising approach to model validation but, previous work either relies on the collisionless approximation or ignores radiation. We present a new numerical simulation technique to address a currently unsolved problem: the extension of molecular dynamics to collisional plasmas including emission and absorption of radiation. The new technique passes a key test: it relaxes to a blackbody spectrum for a plasma in local thermodynamic equilibrium. This new tool also provides a method for assessing the accuracy of energy and momentum exchange models in hot dense plasmas. As an example, we simulate the evolution of non-equilibrium electron, ion, and radiation temperatures for a hydrogen plasma using the new molecular dynamics simulation capability.

Glosli, J; Graziani, F; More, R; Murillo, M; Streitz, F; Surh, M

2008-10-13T23:59:59.000Z

194

Molecular Hydrogen in Infrared Cirrus  

E-Print Network (OSTI)

We combine data from our recent FUSE survey of interstellar molecular hydrogen absorption toward 50 high-latitude AGN with COBE-corrected IRAS 100 micron emission maps to study the correlation of infrared cirrus with H2. A plot of the H2 column density vs. IR cirrus intensity shows the same transition in molecular fraction, f_H2, as seen with total hydrogen column density, N_H. This transition is usually attributed to H2 self-shielding, and it suggests that many diffuse cirrus clouds contain H2 in significant fractions, f_H2 = 1-30%. These clouds cover approximately 50% of the northern sky at latitudes b > 30 degrees, at temperature-corrected 100 micron intensities D_100 > 1.5 MJy/sr. The sheetlike cirrus clouds, with hydrogen densities n_H > 30 cm^-3, may be compressed by dynamical processes at the disk-halo interface, and they are conducive to H2 formation on grain surfaces. Exploiting the correlation between N(H2) and 100 micron intensity, we estimate that cirrus clouds at b > 30 contain approximately 3000 M_sun in H2. Extrapolated over the inner Milky Way, the cirrus may contain 10^7 M_sun of H2 and 10^8 M_sun in total gas mass. If elevated to 100 pc, their gravitational potential energy is ~10^53 erg.

Kristen Gillmon; J. Michael Shull

2005-07-25T23:59:59.000Z

195

Molecular ingredients of heterogeneous catalysis  

SciTech Connect

The purpose of this paper is to present a review and status report to those in theoretical chemistry of the rapidly developing surface science of heterogeneous catalysis. The art of catalysis is developing into science. This profound change provides one with opportunities not only to understand the molecular ingredients of important catalytic systems but also to develop new and improved catalyst. The participation of theorists to find answers to important questions is sorely needed for the sound development of the field. It is the authors hope that some of the outstanding problems of heterogeneous catalysis that are identified in this paper will be investigated. For this purpose the paper is divided into several sections. The brief Introduction to the methodology and recent results of the surface science of heterogeneous catalysis is followed by a review of the concepts of heterogeneous catalysis. Then, the experimental results that identified the three molecular ingredients of catalysis, structure, carbonaceous deposit and the oxidation state of surface atoms are described. Each section is closed with a summary and a list of problems that require theoretical and experimental scrutiny. Finally attempts to build new catalyst systems and the theoretical and experimental problems that appeared in the course of this research are described.

Somorjai, G.A.

1982-06-01T23:59:59.000Z

196

A Synthetic DNA Walker for Molecular Transport  

Science Journals Connector (OSTI)

A Synthetic DNA Walker for Molecular Transport ... The authors report the incrementally staged design, synthesis, characterization, and operation of a mol. ...

Jong-Shik Shin; Niles A. Pierce

2004-08-17T23:59:59.000Z

197

June 2014 The Molecular Bond | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

sense and respond to their environment on the molecular to cellular scale. EMSL Scientist James Evans will lead the multi-institutional project team. Read more. SCIENCE HIGHLIGHTS...

198

Carbon Nanohoops: Molecular Templates for Precision Nanotube...  

NLE Websites -- All DOE Office Websites (Extended Search)

build carbon-ring "nanohoops," molecular building blocks for the formation of carbon nanotubes. Carbon nanohoops might serve as seeds, or templates, for the efficient and...

199

Molecular architecture and functionalization of graphene surface...  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular architecture and functionalization of graphene surface; Synthesis and characterization Wednesday, November 12, 2014 - 3:00pm SLAC, Redtail Hawk Conference Room 108A...

200

PNNL: Center for Molecular Electrocatalysis About Us  

NLE Websites -- All DOE Office Websites (Extended Search)

cells and solar energy storage, the Center for Molecular Electrocatalysis seeks to transform our ability to design electrocatalysts that convert electrical energy into the...

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

Molecular Characterization of Biomass Burning Aerosols Using...  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomass Burning Aerosols Using High Resolution Mass Spectrometry. Molecular Characterization of Biomass Burning Aerosols Using High Resolution Mass Spectrometry. Abstract: Chemical...

202

Iris Visoly-Fisher Molecular Optoelectronics  

E-Print Network (OSTI)

Iris Visoly-Fisher Molecular Optoelectronics Organic semiconductors are excellent candidates single molecules in order to develop better design criteria for photovoltaic energy conversion and opto-electronic

Vardi, Amichay

203

Molecular Beam Epitaxy, Multi-source | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

fundamental insight into water splitting for hydrogen... Self-corrected Sensors Based On Atomic Absorption Spectroscopy For Atom Flux Measurements In Molecular Beam Epitaxy. A...

204

Molecular Beam Epitaxy, Multi-source | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

beam epitaxy, is examined using a combination... Self-corrected Sensors Based On Atomic Absorption Spectroscopy For Atom Flux Measurements In Molecular Beam Epitaxy. A...

205

MOLECULAR DYNAMICS SIMULATIONS OF NANOPARTICLE INTERACTIONS.  

E-Print Network (OSTI)

??Molecular dynamics simulations using the Embedded Atom Method were performed to describe the interparticle behavior of two single crystal spherical nickel nanoparticles during compaction based (more)

Stone, Tonya Williams

2006-01-01T23:59:59.000Z

206

Yuan T. Lee and Molecular Beam Studies  

Office of Scientific and Technical Information (OSTI)

rapidly became a mecca for studies of collision processes. Later, lasers and molecular beams were combined to understand various primary photochemical processes and the...

207

Molecular dynamics simulation studies of electrolytes andelectrolyte...  

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

Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. es40smith.pdf More Documents & Publications Molecular Dynamics Simulation Studies of...

208

Molecular Designs Toward Improving Organic Photovoltaics.  

E-Print Network (OSTI)

??Organic photovoltaics (OPVs) that have been studied to date have poor power conversion efficiencies. This dissertation focuses on various molecular designs that could lead to (more)

Nantalaksakul, Arpornrat

2009-01-01T23:59:59.000Z

209

Climate VISION: Private Sector Initiatives: Semiconductors: Resources and  

Office of Scientific and Technical Information (OSTI)

Technical Information Technical Information Download Acrobat Reader Modeling China's Semiconductor Industry Fluorinated Compound Emissions and Drafting a Roadmap for Climate Protection. (PDF 101 KB) 14th Annual International Semiconductor Environment Safety & Health (ISESH) Conference in Jeju, Korea (June 2007) presentation by Scott Bartos, U.S. EPA. Estimating the Impact of Migration to Asian Foundry Production on Attaining the WSC 2010 PFC Reduction Goal. (PDF 458 KB) 11th Annual ISESH Conference in Makuhari, Japan (July 2004) presentation by Scott Bartos, U.S. EPA. Guidelines for Environmental Characterization of Semiconductor Equipment (PDF 361 KB) This document provides guidelines for suppliers of semiconductor processing and abatement equipment to characterize their equipment to meet

210

Heat Recovery From Arc Furnaces Using Water Cooled Panels  

E-Print Network (OSTI)

to maintain a constant cooling water supply temperature in the cold well. The cooling tower fans can be manually reversed on slow speed for de-icing the cooling tower in winter to remove ice buildup on the slats. Level controller LL-2 shuts down pumps PI...HEAT RECOVERY FROM ARC FURNACES USING WATER COOLED PANELS D. F. Darby Deere & Company Moline, Illinois ABSTRACT In 1980-81, the John Deere Foundry at East Moline underwent an expansion program that in creased its capacity by over 60...

Darby, D. F.

211

A Common Sense Approach to Energy Issues in Industry  

E-Print Network (OSTI)

that the best place to start is to develop a power-use inventory. POWER-USE INVENTORY This is fairly easy on the electric side of power, since equipment nameplate data or tong ammeter checks provide relevant data for compilation. With gas or oil... to equally important, but more urgent production and people problems. A common sense approach to plant energy issues is illustrated by a case study of an industrial foundry, and includes the following: ? Power-use inventory ? Rate issues ? Process...

Richards, F. J.

212

Monolithically Integrated Selectable Repetition-Rate Laser Diode Source of Picosecond Optical Pulses  

E-Print Network (OSTI)

of standardized components using generic from which more complex circuits can be built. Recently however InP generic foundries have used a selection of basic optoelectronic components to assemble Application Specific Photonic Integrated Circuits (ASPICs) [15... (2007). 14. P. K. Tien, Rev. Mod. Phys. 49, 361-420 (1977). 15. M. Smit, X. Leijtens, E. Bente, J. van der Tol, H. Ambrosius, D. Robbins, M. Wale, N. Grote, and M. Schell, Optoelectronics, IET 5, 187-194 (2011). 16. M. Kuramoto, N. Kitajima, H. Guo...

Guo, Xuhan; Olle, Vojtech; Quarterman, Adrian; Wonfor, Adrian; Penty, Richard; White, Ian

2014-06-15T23:59:59.000Z

213

New designs in the reconstruction of coke-sorting systems  

SciTech Connect

In recent Giprokoks designs for the reconstruction of coke-sorting systems, high-productivity vibrational-inertial screens have been employed. This permits single-stage screening and reduction in capital and especially operating expenditures, without loss of coke quality. In two-stage screening, >80 mm coke (for foundry needs) is additionally separated, with significant improvement in quality of the metallurgical coke (25-80 mm). New designs for the reconstruction of coke-sorting systems employ mechanical treatment of the coke outside the furnace, which offers new scope for stabilization of coke quality and permits considerable improvement in mechanical strength and granulometric composition of the coke by mechanical crushing.

A.S. Larin; V.V. Demenko; V.L. Voitanik [Giprokoks, the State Institute for the Design of Coke-Industry Enterprises, Kharkov (Ukraine)

2009-07-15T23:59:59.000Z

214

MOLECULAR PHARMACOLOGY, 24:443-448 Ab Initio Molecular Orbital Calculations of Electron Distribution in  

E-Print Network (OSTI)

MOLECULAR PHARMACOLOGY, 24:443-448 443 Ab Initio Molecular Orbital Calculations of Electron molecular orbital calculations of electron distribution in tetramethylammoniurn ion and its uncharged for interaction with anions have been explored by calculations of the interaction energy of fluoride ion

Clore, G. Marius

215

Enzymes with Molecular Tunnels FRANK M. RAUSHEL,*,  

E-Print Network (OSTI)

Enzymes with Molecular Tunnels FRANK M. RAUSHEL,*, JAMES B. THODEN, AND HAZEL M. HOLDEN become feasible to examine complicated protein structures at high resolution. For those enzymes understanding of molecular tunnels ob- served in various enzyme systems. Introduction A revolution in biological

Holden, Hazel

216

Molecular Computing with DNA Self-Assembly  

E-Print Network (OSTI)

Molecular Computing with DNA Self-Assembly Urmi Majumder #12;Self-Assembly in Nature #12;Key to DNA for Molecular Computing with DNA Self-Assembly Compact: Small library of assembly primitives Complex: Capable in Tiling Assembly: vitroation tural DNA self-assembly has powerful echanisms for error correction

Reif, John H.

217

Connecting the Molecular and the Continuum Scales  

NLE Websites -- All DOE Office Websites (Extended Search)

Connecting the Connecting the Molecular and the Continuum Scales Connecting the Molecular and the Continuum Scales Key Challenges: A molecular-scale understanding of structure and surface chemistry of clay mineral surface nanoparticles. Why it Matters: With a ubiquitous presence in natural materials and strong surface reactions, nanoparticles figure importantly in a broad range of phenomena, from climate change to contaminant remediation. Accomplishments: Used molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients of water tracers and representative cations (Na+,Cs+,Sr2+) in Smectite and found a simple way to accurately relate this to bulk, pore-scale diffusion. The result is that a remarkably simple expression relates Dinterlayer to the pore-scale

218

Yuan T. Lee's Crossed Molecular Beam Experiment  

NLE Websites -- All DOE Office Websites (Extended Search)

Yuan T. Lee's Crossed Molecular Beam Experiment Yuan T. Lee's Crossed Molecular Beam Experiment Home | Staff | Search | Advisory Committee | User Facilities | Laboratories | Congress | Budget Yuan T. Lee's Crossed Molecular Beam Experiment http://web.archive.org/web/20000902074635/www.er.doe.gov/production/bes/YuanLee_Exp.html (1 of 4)4/7/2006 2:46:13 PM Yuan T. Lee's Crossed Molecular Beam Experiment The above illustration was drawn by Professor Yuan T. Lee, who shared the 1986 Nobel Prize in Chemistry. It shows the design for his crossed molecular beam experiment described in the story beginning on page 27 of "Basic Energy Sciences: Summary of Accomplishments" (DOE/ER-0455P, May 1990); the story is also copied below. The purpose of this experiment was to study the chemical reaction of sodium atoms with oxygen molecules. In the experiment, a beam of sodium atoms (green,

219

Reactions of small molecular systems  

SciTech Connect

This DOE program remains focused on small molecular systems relevant to combustion. Though a number of experimental approaches and machines are available for this research, the authors` activities are centered around the high-n Rydberg time-of-flight (HRTOF) apparatus in this laboratory. One student and one postdoc carry out experiments with this machine and also engage in small intra-group collaborations involving shared equipment. This past year was more productive than the previous two, due to the uninterrupted operation of the HRTOF apparatus. Results were obtained with CH{sub 3}OH, CH{sub 3}SH, Rg-HX complexes, HCOOH, and their deuterated analogs where appropriate. One paper is in print, three have been accepted for publication, and one is under review. Many preliminary results that augur well for the future were obtained with other systems such as HNO{sub 3}, HBr-HI complexes, toluene, etc. Highlights from the past year are presented below that display some of the features of this program.

Wittig, C. [Univ. of Southern California, Los Angeles, CA (United States)

1993-12-01T23:59:59.000Z

220

Synthesis and CO2 Adsorption Properties of Molecularly Imprinted Adsorbents  

Science Journals Connector (OSTI)

Synthesis and CO2 Adsorption Properties of Molecularly Imprinted Adsorbents ... Adsorption Separation of Carbon Dioxide from Flue Gas by a Molecularly Imprinted Adsorbent ...

Yi Zhao; Yanmei Shen; Lu Bai; Rongjie Hao; Liyan Dong

2012-01-12T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

Functionalized Graphene Sheets as Molecular Templates for Controlled...  

NLE Websites -- All DOE Office Websites (Extended Search)

as Molecular Templates for Controlled Nucleation and Self-Assembly of Metal Oxide-Graphene Functionalized Graphene Sheets as Molecular Templates for Controlled Nucleation and...

222

Minor Groove Deformability of DNA: A Molecular Dynamics Free...  

NLE Websites -- All DOE Office Websites (Extended Search)

Minor Groove Deformability of DNA: A Molecular Dynamics Free EnergySimulation Study. Minor Groove Deformability of DNA: A Molecular Dynamics Free EnergySimulation Study. Abstract:...

223

The influence of molecular orientation on organic bulk heterojunction...  

NLE Websites -- All DOE Office Websites (Extended Search)

The influence of molecular orientation on organic bulk heterojunction solar cells The influence of molecular orientation on organic bulk heterojunction solar cells Print Monday, 28...

224

Control of hydrogen release and uptake in amine borane molecular...  

NLE Websites -- All DOE Office Websites (Extended Search)

hydrogen release and uptake in amine borane molecular complexes: Thermodynamics of ammonia borane, ammonium Control of hydrogen release and uptake in amine borane molecular...

225

Electron-Stimulated Production of Molecular Oxygen in Amorphous...  

NLE Websites -- All DOE Office Websites (Extended Search)

Water. Electron-Stimulated Production of Molecular Oxygen in Amorphous Solid Water. Abstract: The low-energy, electron-stimulated production of molecular oxygen from pure amorphous...

226

Natural Oxidation of Black Carbon in Soils: Changes in Molecular...  

NLE Websites -- All DOE Office Websites (Extended Search)

Carbon in Soils: Changes in Molecular Form and Surface Charge along a Climosequence. Abstract: The aim of this work was to investigate changes in molecular form and surface...

227

Probing Molecular Associations of Field-Collected and Laboratory...  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Associations of Field-Collected and Laboratory-Generated SOA with Nano-DESI High-Resolution Mass Spectrometry. Probing Molecular Associations of Field-Collected and...

228

Combined Quantum Mechanical and Molecular Mechanics Studies of...  

NLE Websites -- All DOE Office Websites (Extended Search)

Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Combined Quantum Mechanical and Molecular Mechanics Studies of the...

229

Rapid molecular theranostics in infectious diseases  

Science Journals Connector (OSTI)

The increasing availability of rapid and sensitive nucleic acid testing assays for infectious diseases will revolutionize the practice of medicine by gradually reducing the need for standard culture-based microbiological methods that take at least two days. Molecular theranostics in infectious diseases is an emerging concept in which molecular biology tools are used to provide rapid and accurate diagnostic assays to enable better initial management of patients and more efficient use of antimicrobials. Essential conditions and the quality control required for the development and validation of such molecular theranostic assays are reviewed.

Franois J Picard; Michel G Bergeron

2002-01-01T23:59:59.000Z

230

A molecular mechanics force field for lignin  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular Molecular Mechanics Force Field for Lignin LOUKAS PETRIDIS, JEREMY C. SMITH Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 Received 14 February 2008; Revised 8 May 2008; Accepted 12 June 2008 DOI 10.1002/jcc.21075 Published online 1 August 2008 in Wiley InterScience (www.interscience.wiley.com). Abstract: A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene:water interactions. Dihedral parameters are optimized by fitting to critical rotational potentials and bonded parameters are obtained by optimizing vibrational frequencies and normal modes. Finally, the force field is validated

231

Molecularly Imprinted Polymeric Adsorbents for Byproduct Removal  

Science Journals Connector (OSTI)

In this study, both diastereo- and enantioselective adsorbents for a dipeptide derivative were prepared using a molecular imprinting technique. The diastereo- and enantioisomers for the dipeptide derivative N-(benzyloxycarbonyl)aspartylphenylalanine ...

Lei Ye; Olof Ramstrm; Klaus Mosbach

1998-05-28T23:59:59.000Z

232

Carbon Adsorbents with Molecular Sieve Properties  

Science Journals Connector (OSTI)

... for cyclohexane molecules1. It can therefore be concluded that the molecular sieve properties of carbon adsorbents on the basis of 'Saran' charcoal are caused by narrowing of the openings of ...

M. M. DUBININ; O. KADLEC; A. ZUKAL

1965-07-03T23:59:59.000Z

233

Combinatorial molecular optimization of cement hydrates  

E-Print Network (OSTI)

Despite its ubiquitous presence in the built environment, concretes molecular-level properties are only recently being explored using experimental and simulation studies. Increasing societal concerns about concretes ...

Abdolhosseini Qomi, Mohammad

234

Intra-molecular refrigeration in enzymes  

E-Print Network (OSTI)

We present a simple mechanism for intra-molecular refrigeration, where parts of a molecule are actively cooled below the environmental temperature. We discuss the potential role and applications of such a mechanism in biology, in particular in enzymatic reactions.

Hans J. Briegel; Sandu Popescu

2009-12-14T23:59:59.000Z

235

Faculty of Science: BIOCHEMISTRY AND MOLECULAR BIOLOGY  

E-Print Network (OSTI)

Research Assistant Water Quality Inspector Biological Researcher Biochemist Biochemistry Teacher Food Molecular Scientist Quality Control Technician Medical Illustrator Animal Care Technician Toxicologist Geneticist Biomedical Engineer Pharmaceutical Sales Representative http://www.biochem.dal.ca Professional

Brownstone, Rob

236

Towards reproducible, scalable lateral molecular electronic devices  

E-Print Network (OSTI)

1 Towards reproducible, scalable lateral molecular electronic devices Colm Durkan1,* & Qian Zhang 1: Nanoscience Centre, University of Cambridge, 9 JJ Thomson Avenue, Cambridge CB3 0FA, United Kingdom *: email: cd229@eng.cam.ac.uk (Dated...

Durkan, Colm; Zhang, Qian

2014-08-26T23:59:59.000Z

237

Statistics of Molecular Ensemble Blinking Fluorescence  

Science Journals Connector (OSTI)

Statistics of Molecular Ensemble Blinking Fluorescence ... Theoretical expressions suitable for statistical analysis of fluorescence of M molecules are derived. ... Therefore the probability of finding two photons at the same time equals zero. ...

I. S. Osadko; A. L. Shchukina

2010-05-19T23:59:59.000Z

238

BALBES: a molecular-replacement pipeline  

Science Journals Connector (OSTI)

The fully automated pipeline, BALBES, integrates a redesigned hierarchical database of protein structures with their domains and multimeric organization, and solves molecular-replacement problems using only input X-ray and sequence data.

Long, F.

2007-12-04T23:59:59.000Z

239

Molecular Dynamics Simulations of Protein Folding  

Science Journals Connector (OSTI)

I illustrate the use of the replica exchange molecular dynamics (REMD) algorithm to study the folding of a small (57 amino acids) protein that folds into a three-helix bundle, protein A. The REMD is a triviall...

Angel E. Garcia

2008-01-01T23:59:59.000Z

240

Optoelectronic switching of addressable molecular crossbar junctions  

E-Print Network (OSTI)

This letter reports on the observation of optoelectronic switching in addressable molecular crossbar junctions fabricated using polymer stamp-printing method. The active medium in the junction is a molecular self-assembled monolayer softly sandwiched between gold electrodes. The molecular junctions are investigated through currentvoltage measurements at varied temperature (from 95 to 300 K) in high vacuum condition. The junctions show reversible optoelectronic switching with the highest on/off ratio of 3 orders of magnitude at 95 K. The switching behavior is independent of both optical wavelength and molecular structure, while it strongly depends on the temperature. Initial analysis indicates that the distinct binding nature of the molecule/electrode interfaces play a dominant role in the switching performance.

J. C. Li

2006-11-22T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

Non-Born?Oppenheimer Molecular Dynamics  

Science Journals Connector (OSTI)

Non-Born?Oppenheimer Molecular Dynamics ... Electronically nonadiabatic or non-Born?Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. ...

Ahren W. Jasper; Shikha Nangia; Chaoyuan Zhu; Donald G. Truhlar

2005-08-17T23:59:59.000Z

242

Molecular Cell Genome-wide Consequences  

E-Print Network (OSTI)

,2 Margaret Dayhoff-Brannigan,3 Wen-Chih Cheng,2 Catherine E. Gilbert,1,2 Cierra N. Sing,2 Nicola L. Diny,2, Baltimore, MD 21205, USA 2W. Harry Feinstone Department of Molecular Microbiology and Immunology, Johns

Dunham, Maitreya

243

dMCS: distributed molecular communication simulator  

Science Journals Connector (OSTI)

Nanonetworking is a new research field in which nanotechnology and communication engineering disciplines are employed to explore the possible communication mechanisms at nanoscale. Inspired by living organisms, molecular communication is one of the alternatives ...

Ali Akkaya; Tuna Tugcu

2013-09-01T23:59:59.000Z

244

Molecular Weight Dependent Antimicrobial Activity by Chitosan  

Science Journals Connector (OSTI)

Chitosan oligomers of average molecular weight 9300(P9300)...Escherichia coli, P2200 was not growth inhibitor but growth accelerator. The stacking of P9300...E. coli...was confirmed by the use of FITC(Fluorescein...

Seiichi Tokura; Keisuke Ueno

1996-01-01T23:59:59.000Z

245

SECTION IV: ATOMIC, MOLECULAR AND MATERIALS SCIENCE  

NLE Websites -- All DOE Office Websites (Extended Search)

ATOMIC, MOLECULAR AND MATERIALS SCIENCE A semiempirical scaling law for target K x-ray production in heavy ion collisions... IV-1 R. L. Watson, Y. Peng, V. Horvat, and A....

246

Computational Molecular Design Using Tabu Search  

E-Print Network (OSTI)

The focus of this project is the use of computational molecular design (CMD) in the design of novel crosslinked polymers. A design example was completed for a dimethacrylate as part of a comonomer used in dental restoration, ...

Hacker, Joseph

2012-05-31T23:59:59.000Z

247

Rotating fiber array molecular driver and molecular momentum transfer device constructed therewith  

DOE Patents (OSTI)

A rotating fiber array molecular driver is disclosed which includes a magnetically suspended and rotated central hub to which is attached a plurality of elongated fibers extending radially therefrom. The hub is rotated so as to straighten and axially extend the fibers and to provide the fibers with a tip speed which exceeds the average molecular velocity of fluid molecules entering between the fibers. Molecules colliding with the sides of the rotating fibers are accelerated to the tip speed of the fiber and given a momentum having a directional orientation within a relatively narrow distribution angle at a point radially outward of the hub, which is centered and peaks at the normal to the fiber sides in the direction of fiber rotation. The rotating fiber array may be used with other like fiber arrays or with other stationary structures to form molecular momentum transfer devices such as vacuum pumps, molecular separators, molecular coaters, or molecular reactors.

Milleron, Norman (1854 San Juan, Berkeley, CA 94707)

1983-01-01T23:59:59.000Z

248

Nanoarchitectonics of Molecular Aggregates: Science and Technology  

SciTech Connect

The field of making, studying and using molecular aggregates, in which the individual molecules (monomers) are arranged in a regular fashion, has come a long way. Taking control over the aggregation of small molecules and polymers in bulk, on surfaces and at interfaces pose a considerable challenge for their utilization in modern high tech applications. In this review we provide a detailed insight into recent trends in molecular aggregates from the perspectives of nanoarchitectonics.

Ramanathan, Nathan Muruganathan [ORNL] [ORNL; Hong, Kunlun [ORNL] [ORNL; Ji, Dr. Qingmin [National Institute for Materials Science, Tsukuba, Japan] [National Institute for Materials Science, Tsukuba, Japan; Hill, Dr. Jonathan P [National Institute for Materials Science, Tsukuba, Japan] [National Institute for Materials Science, Tsukuba, Japan; Ariga, Katsuhiko [National Institute for Materials Science, Tsukuba, Japan] [National Institute for Materials Science, Tsukuba, Japan; Yusuke, Yonamine [National Institute for Materials Science, Tsukuba, Japan] [National Institute for Materials Science, Tsukuba, Japan

2014-01-01T23:59:59.000Z

249

Statistics of correlation functions from molecular dynamics  

Science Journals Connector (OSTI)

The statistical uncertainty in the calculation of velocity autocorrelation functions and self-diffusion coefficients from molecular dynamics is empirically determined from the spread of the molecular-dynamics results for an ensemble of macroscopically identical systems. The experimental uncertainties of the velocity-autocorrelation-function values at equilibrium and in the presence of flow agree well with theoretical predictions. The uncertainty of the self-diffusion coefficient is found to decrease as the inverse square root of the averaging time.

I. Bitsanis; M. Tirrell; H. Ted Davis

1987-07-15T23:59:59.000Z

250

Isothermal reactivating Whiplash PCR for locally programmable molecular computation  

E-Print Network (OSTI)

devices at the molecular scale using synthetic materials, such as synthetic DNA, has gone from theoretical

Reif, John H.

251

Isothermal reactivating Whiplash PCR for locally programmable molecular computation  

E-Print Network (OSTI)

, such as synthetic DNA, has gone from theoretical concept to experimental reality. One such autonomous molecular

Reif, John H.

252

Data Clustering 1 MOLECULAR BIOTECHNOLOGY Volume 31, 2005  

E-Print Network (OSTI)

Data Clustering 1 MOLECULAR BIOTECHNOLOGY Volume 31, 2005 Job: Molecular Biotechnology Operator: SV Chapter: Karypis/MB05-0033 Date: 6/05 Pub Date: 2005 Revision: 1st Pass REVIEW 1 Molecular Biotechnology algorithms developed over the years, #12;Job: Molecular Biotechnology Operator: SV Chapter: Karypis/MB05

Karypis, George

253

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation  

Science Journals Connector (OSTI)

Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, Missouri 63110 ...

Pengyu Ren; Jay W. Ponder

2003-05-24T23:59:59.000Z

254

Ernst Klenk Symposium in Molecular Medicine of the Center for Molecular Medicine Cologne (CMMC)  

E-Print Network (OSTI)

) DNA Damage Response and Repair Mechanisms in Aging and Disease Sept. 21 ­ 23, 2014 Program Scientific30th Ernst Klenk Symposium in Molecular Medicine of the Center for Molecular Medicine Cologne (CMMC Klenk Symposium Board 2014 Björn Schumacher (Chair) - Thomas Benzing - Michael Hallek - Thorsten Hoppe

Lübeck, Universität zu

255

ENHANCED HYDROGEN ECONOMICS VIA COPRODUCTION OF FUELS AND CARBON PRODUCTS  

SciTech Connect

This Department of Energy National Energy Technology Laboratory sponsored research effort to develop environmentally cleaner projects as a spin-off of the FutureGen project, which seeks to reduce or eliminate emissions from plants that utilize coal for power or hydrogen production. New clean coal conversion processes were designed and tested for coproducing clean pitches and cokes used in the metals industry as well as a heavy crude oil. These new processes were based on direct liquefaction and pyrolysis techniques that liberate volatile liquids from coal without the need for high pressure or on-site gaseous hydrogen. As a result of the research, a commercial scale plant for the production of synthetic foundry coke has broken ground near Wise, Virginia under the auspices of Carbonite Inc. This plant will produce foundry coke by pyrolyzing a blend of steam coal feedstocks. A second plant is planned by Quantex Energy Inc (in Texas) which will use solvent extraction to coproduce a coke residue as well as crude oil. A third plant is being actively considered for Kingsport, Tennessee, pending a favorable resolution of regulatory issues.

Kennel, Elliot B; Bhagavatula, Abhijit; Dadyburjor, Dady; Dixit, Santhoshi; Garlapalli, Ravinder; Magean, Liviu; Mukkha, Mayuri; Olajide, Olufemi A; Stiller, Alfred H; Yurchick, Christopher L

2011-03-31T23:59:59.000Z

256

Risk management in complex changeovers through CFMEA: an empirical investigation  

Science Journals Connector (OSTI)

The aim of this paper is to uncover the significance of generally ignored quick changeovers (set-ups) in complex, make-to-order, die casting foundry environments, and it discusses various bottlenecks in the way of acquiring shorter set-ups. This paper dwells with a case study in medium-scale, non-ferrous piston foundry to generate an integrated set-up reduction approach, which is utilising respective industrial engineering tools under the flag of changeover failure modes and effects analysis (FMEA), for faster set-ups. Then at last, it did the empirical analysis of the financial/non-financial benefits incurred from set-up reductions. Single minute exchange of die, define-measure-analyse-improve-control and design for changeover rules are some of the methodologies being used to recommend suitable improvements for various activities of changeovers. FMEA has already been implemented fruitfully for system, design and service sector management, but it is hard to find its application in the field of set-ups or changeover activities, which are acting as necessary evil for almost every product, process and service industry.

Bikram Jit Singh; Dinesh Khanduja

2012-01-01T23:59:59.000Z

257

Machinability of clean thin-wall gray and ductile iron castings. Final report  

SciTech Connect

First phase was to develop a laboratory technique for evaluating the machinability of gray and ductile iron; longer term goal is to learn how to modify the foundry process to produce castings meeting all specified mechanical properties while providing improved machining behavior. Microcarbides present in the irons were found to dominate the machinability of iron. Pearlitic irons with acceptable machinability contain 8.9 to 10.5 wt% microcarbides. The weight fraction microcarbides in the iron is influenced by carbide forming element concentrations, presence of elements that retard carbon diffusion, and cooling rate from the eutectic through the eutectoid temperature range. Tool wear rate increased at higher surface machining speeds and fraction microcarbides; all irons containing above 11.5% microcarbides had poor machinability. Graphite size, shape, distribution, etc. had a lesser effect on machinability. Reducing the addition of a foundry grade Ca and Al bearing 75% FeSi inoculant from 0.5 to 0.2% increased the tool life 100%. Inoculation test castings were also poured in a class 40 gray iron; laboratory analysis is currently underway. Exploratory studies were conducted to determine if tool force could be used to predict tool life: torque and feed forces were found to correlate with machinability.

Bates, C.E.; Littleton, H.E.; Eleftheriou, E.; Griffin, R.D.; Dwyer, Z.B.; DelSorbo, C.; Sprague, J.

1997-02-01T23:59:59.000Z

258

CSMB | Center for Structural Molecular Biology | ORNL  

NLE Websites -- All DOE Office Websites (Extended Search)

CSMB CSMB Capabilities Working with CSMB Home | User Facilities | CSMB CSMB | Center for Structural Molecular Biology SHARE The Center for Structural Molecular Biology at ORNL is dedicated to developing instrumentation and methods for determining the 3-dimensional structures of proteins, nucleic acids (DNA/RNA) and their higher order complexes. The tools of the CSMB will help understand how these macromolecular systems are formed and how they interact with other systems in living cells. The focus of the CSMB is to bridge the information gap between cellular function and the molecular mechanisms that drive it. The suite of tools being developed by the CSMB includes: Bio-SANS, a Small-Angle Neutron Scattering (SANS) facility for biological samples, has been completed at the ORNL High-Flux Isotope

259

2-6 Molecular Science Computing Facility  

NLE Websites -- All DOE Office Websites (Extended Search)

MSCF Overview MSCF Overview Molecular Science Computing Facility The Molecular Science Computing Facility (MSCF) supports a wide range of computational activities in environmental molecular research, from benchmark calculations on small mole- cules to reliable calculations on large molecules, and from solids to simulations of large bio- molecules and reactive chemical transport modeling. The MSCF provides an integrated production computing environment with links to external facilities within the U.S. Depart- ment of Energy (DOE), collaborating universities, and industry. Instrumentation & Capabilities * MPP2. Production cluster of 980 HP rx2600 nodes, 1960 1.5 gigahertz IA64 processors, 450 terabytes local disk, 6.8 terabytes memory, 11.8 teraflops * Lustre. Shared cluster

260

Displacement Mechanism of Polymer Flooding by Molecular  

Science Journals Connector (OSTI)

Whether polymer flooding can enhance displacement efficiency or not is still a problem under debate. Laboratory experiment, numerical simulation and core data analysis are the commonly used means to study polymer flooding displacement efficiency. We discuss the limitations of these methods and employ molecular tribology to study the problem. The blackwhite ball action principle, i.e. the atom action model for describing the friction principle, is used to analyse the microscopic mechanism of oil displacement and describe the molecular interactions and displacement power during polymer flooding. Both tribology theory and dynamic rheological test show that molecular interactions during polymer flooding are bigger than that during water flooding. It is concluded that displacement efficiency of water flooding may be higher than that of polymer flooding at particular area; while polymer flooding can weaken the heterogeneity significantly, decrease ineffective injection and enhance the total displacement efficiency.

Yang Er-Long; Song Kao-Ping

2006-01-01T23:59:59.000Z

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261

Dudley Herschbach: Chemical Reactions and Molecular Beams  

NLE Websites -- All DOE Office Websites (Extended Search)

Dudley Herschbach: Dudley Herschbach: Chemical Reactions and Molecular Beams Resources with Additional Information Dudley Herschbach Courtesy of Texas A&M University As a co-recipient of the 1986 Nobel Prize in Chemistry, 'Dudley Herschbach was cited for "providing a much more detailed understanding of how chemical reactions take place". Using molecular beams, he studied elementary reactions such as K + CH3I and K + Br2, where it became possible to correlate reaction dynamics with the electronic structures of reactants and products. Exchanges proceeded through a persistent complex that lasted for many rotational periods, with product angular distributions reflecting the degree of reagent entanglement. Later this work was extended to H + Cl2, Cl + HI, halogen substitution reactions with vinyl and allyl halides, as well as such systems as Xe + Ar2 → XeAr + Ar. Herschbach has been a pioneer in the measurement and theoretical interpretation of vector properties of reaction dynamics, a field known as "molecular stereodynamics".

262

Molecular CP-violating magnetic moment  

Science Journals Connector (OSTI)

A concept of CP-violating (T,P-odd) permanent molecular magnetic moments ?CP is introduced. We relate the moments to the electric dipole moment of electron (eEDM) and estimate ?CP for several diamagnetic polar molecules. The moments exhibit a steep, Z5, scaling with the nuclear charge Z of the heavier molecular constituent. A measurement of the CP-violating magnetization of a polarized sample of heavy molecules may improve the present limit on eEDM by several orders of magnitude.

Andrei Derevianko and M. G. Kozlov

2005-10-06T23:59:59.000Z

263

On the emergence of molecular structure  

SciTech Connect

The structure of (a{sup {+-}},a{sup {+-}},b{sup {+-}})-type Coulombic systems is characterized by the effective ground-state density of the a-type particles, computed via nonrelativistic quantum mechanics without introduction of the Born-Oppenheimer approximation. A structural transition is observed when varying the relative mass of the a- and b-type particles, e.g., between atomic H{sup -} and molecular H{sub 2}{sup +}. The particle-density profile indicates a molecular-type behavior for the positronium ion, Ps{sup -}.

Matyus, Edit; Reiher, Markus [Laboratory of Physical Chemistry, ETH Zuerich, Wolfgang-Pauli-Strasse 10, CH-8093 Zuerich (Switzerland); Hutter, Juerg [Institute of Physical Chemistry, University of Zuerich, Winterthurerstrasse 190, CH-8057 Zuerich (Switzerland); Mueller-Herold, Ulrich [Institute of Biogeochemistry and Pollutant Dynamics, ETH Zuerich, Universitaetstrasse 16, CH-8092 Zuerich (Switzerland)

2011-05-15T23:59:59.000Z

264

Lab-based Ultrafast Molecular Structure  

SciTech Connect

The proliferation of various laser-driven approaches to sub-picosecond hard X-ray and short-wavelength radiation generation in the past few decades has opened many avenues for the laboratory-based development of traditionally facility-based short wavelength ultrafast molecular structure science. Together with the introduction of microcalorimeter detection schemes, this opens the floodgates to widespread, decentralized implementation of what were until recently specialist short wavelength techniques. A parallel situation exists for the contemporary adoption of sub-wavelength resolution optical microscopies. In what follows, a few ultrafast molecular structure developments and their rationale are briefly recounted.

Fullagar, Wilfred [Division of Chemical Physics, Lund University, P.O. Box 124, SE-22100 Lund (Sweden); Monash Centre for Synchrotron Science / Monash School of Physics / Centre of Excellence for Coherent X-ray Science, Monash University, Clayton, VIC 3800 (Australia); Uhlig, Jens; Gador, Niklas; Maasilta, Ilari; Sundstroem, Villy [Division of Chemical Physics, Lund University, P.O. Box 124, SE-22100 Lund (Sweden); Kinnuen, Kimmo [Division of Chemical Physics, Lund University, P.O. Box 124, SE-22100 Lund (Sweden); Nanoscience Center, P.O.Box 35, FI-40014 University of Jyvaeskylae (Finland); Wahlstroem, Claes-Goeran [Division of Atomic Physics, Lund Institute of Technology, P.O. Box 118, SE-22100 Lund (Sweden)

2010-06-23T23:59:59.000Z

265

Molecular Hydrogen Emission from Protoplanetary Disks  

E-Print Network (OSTI)

We have modeled self-consistently the density and temperature profiles of gas and dust in protoplanetary disks, taking into account irradiation from a central star. Making use of this physical structure, we have calculated the level populations of molecular hydrogen and the line emission from the disks. As a result, we can reproduce the observed strong line spectra of molecular hydrogen from protoplanetary disks, both in the ultraviolet (UV) and the near-infrared, but only if the central star has a strong UV excess radiation.

H. Nomura; T. J. Millar

2005-05-06T23:59:59.000Z

266

MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS, Mar.  

NLE Websites -- All DOE Office Websites (Extended Search)

MICROBIOLOGY MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS, Mar. 2009, p. 62-70 Vol. 73, No. 1 1092-2172/09/$08.00ϩ0 doi:10.1128/MMBR.00028-08 Copyright © 2009, American Society for Microbiology. All Rights Reserved. Environmental Proteomics: a Paradigm Shift in Characterizing Microbial Activities at the Molecular Level Martin Keller 1 * and Robert Hettich 2 Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, 1 and Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 2 INTRODUCTION .........................................................................................................................................................62 Does Microbial Composition Affect Ecosystem Processes? ................................................................................62 Proteomics

267

Protein Structure Suggests Role as Molecular Adapter  

NLE Websites -- All DOE Office Websites (Extended Search)

Protein Structure Suggests Role Protein Structure Suggests Role as Molecular Adapter Protein Structure Suggests Role as Molecular Adapter Print Wednesday, 24 June 2009 00:00 To split and copy DNA during replication, all cellular organisms use a multicomponent molecular machine known as the replisome. An essential step in replisome assembly is the loading of ring-shaped helicases (motor proteins) onto the separated strands of DNA. Dedicated ATP-fueled proteins regulate the loading; however, the mechanism by which these proteins recruit and deposit helicases has remained unclear. To better understand this process, researchers at the University of California, Berkeley, recently determined the structure of the ATPase region of DnaC, a bacterial helicase loader. The structure revealed that DnaC is a close cousin of DnaA, the protein thought to be responsible for unwinding DNA. Unexpectedly, the team further found that DnaC forms a right-handed helix similar to the state adopted by ATP-bound DnaA. These findings, together with biochemical studies, implicate DnaC as a molecular adapter that uses ATP-activated DnaA as a docking site for ensuring that DnaB (the ring-shaped helicase) is correctly deposited at the onset of replication.

268

Nanoscale Molecular Transport by Synthetic DNA Machines  

E-Print Network (OSTI)

Nanoscale Molecular Transport by Synthetic DNA Machines Jong-Shik Shin1 and Niles A. Pierce1,2 1 a processive bipedal DNA walker. Powered by externally controlled DNA fuel strands, the walker locomotes with a 5 nm stride by advancing the trailing foot to the lead at each step. On a periodic DNA track

Pierce, Niles A.

269

Computing by molecular self-assembly  

Science Journals Connector (OSTI)

...algorithmic, programmable self-assembled structures. Synthetic DNA molecules have been designed and shown to assemble into...nl049527q ) 32 Shin, J.-S. , Pierce, N. A. 2004 A synthetic DNA walker for molecular transport. J. Am. Chem. Soc...

2012-01-01T23:59:59.000Z

270

Molecular Chemistry of Consequence to Renewable Energy  

Science Journals Connector (OSTI)

Molecular Chemistry of Consequence to Renewable Energy ... The construction of energy conversion cycles aimed at driving unfavorable, small-molecule activation reactions with solar photons confront daunting challenges because they rely on chemical transformations not understood at the most basic levels. ...

Jillian L. Dempsey; Arthur J. Esswein; David R. Manke; Joel Rosenthal; Jake D. Soper; Daniel G. Nocera

2005-09-26T23:59:59.000Z

271

Biogenic gas nanostructures as ultrasonic molecular reporters  

E-Print Network (OSTI)

Biogenic gas nanostructures as ultrasonic molecular reporters Mikhail G. Shapiro1,2,3 *, Patrick W on the nanoscale. Here, we introduce a new class of reporters for ultrasound based on genetically encoded gas nanostructures from microorganisms, including bacteria and archaea. Gas vesicles are gas-filled protein

Schaffer, David V.

272

DNA-Based Optomechanical Molecular Motor  

Science Journals Connector (OSTI)

A particularly rich and promising use of this force spectroscopy setup is for constructing molecular motors. ... The resulting structure?function insights are important for future DNA motor design. ... The quantum yield of the trans to cis isomerization using 365 nm (5.5 10?19 J) photons is ?0.1, and hence, 10 of these photons are required per cycle. ...

Martin McCullagh; Ignacio Franco; Mark A. Ratner; George C. Schatz

2011-02-22T23:59:59.000Z

273

Evolvement of molecular nanomagnets in China  

Science Journals Connector (OSTI)

...51] reported a family of linear Dy3 and...for applications in multi-ferroic materials...Very recently, a multi-functional trianglar...generate molecular multi-ferroic materials...with anisotropic building blocks raised by...In addition, the heat-capacity measurements...

2013-01-01T23:59:59.000Z

274

Molecular hydrogen in Lyman alpha emitters  

Science Journals Connector (OSTI)

......undamped by neutral hydrogen. The main features...calculated including dust production due to SNe II, assuming...to which the neutral hydrogen fraction of at z (5...2011a). 3MOLECULAR HYDROGEN PHYSICS H2 can be formed in galaxies by two main methods: the first, and rather......

Livia Vallini; Pratika Dayal; Andrea Ferrara

2012-04-21T23:59:59.000Z

275

Molecular Cluster Perturbation Theory. I. Formalism  

E-Print Network (OSTI)

We present second-order molecular cluster perturbation theory (MCPT(2)), a methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new MCPT(2) framework uses coupled-cluster perturbation theory and an expansion in terms of molecular dimer interactions to obtain molecular wavefunctions that are infinite-order in both the electronic fluctuation operator and all possible dimer (and products of dimers) interactions. The MCPT(2) framework has been implemented in the new SIA/ACES parallel architecture, making use of the advanced dynamic memory control and fine grained parallelism to perform very large explicit molecular cluster calculations. To illustrate the power of this method, we have computed energy shifts and lattice site dipole moments via explicit calculation of the bulk system for the polar and non-polar configurations of solid hydrogen fluoride. The explicit lattice size without periodic boundary conditions was expanded up to 1,000 HF molecules, with 32,000 basis functions and 10,000 electrons. Our obtained HF lattice site dipole moments of 2.51 and 2.49 Debye (for the polar and non-polar configurations, respectively) are in good agreement with the existing literature values of 2.51 and 2.47.

Jason N. Byrd; Nakul Jindal; Robert W. Molt, Jr.; Rodney J. Bartlett; Beverly A. Sanders; Victor F. Lotrich

2014-09-06T23:59:59.000Z

276

Reaction dynamics in polyatomic molecular systems  

SciTech Connect

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.

Miller, W.H. [Lawrence Berkeley Laboratory, CA (United States)

1993-12-01T23:59:59.000Z

277

Molecular Dynamics Simulations of Supported Pt Nanoclusters  

E-Print Network (OSTI)

¤Introduction and Background ¤Constructing a Physical Model ¤Details of the Simulation ¤Results and Conclusions · Petroleum reformation · Gasification of biomass for biofuels #12;Previous Investigation of NanoclustersMolecular Dynamics Simulations of Supported Pt Nanoclusters Jeffrey Moore #12;A Brief Outline

Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group

278

Hypersonic Molecular Shocks in Star Forming Regions  

E-Print Network (OSTI)

Much emission from star forming regions is from shock-excited gas. Shocks in molecular clouds are still not fully understood, as magnetic fields, dust and chemistry all play significant roles. I review the history, physics and current work in understanding these shocks, and in their possible use as diagnostics of local conditions.

Brand, P W J L

2006-01-01T23:59:59.000Z

279

Hypersonic Molecular Shocks in Star Forming Regions  

E-Print Network (OSTI)

Much emission from star forming regions is from shock-excited gas. Shocks in molecular clouds are still not fully understood, as magnetic fields, dust and chemistry all play significant roles. I review the history, physics and current work in understanding these shocks, and in their possible use as diagnostics of local conditions.

Peter W. J. L. Brand

2006-09-08T23:59:59.000Z

280

Molecular gas in nearby powerful radio galaxies  

E-Print Network (OSTI)

We report the detection of CO(1-0) and CO(2-1) emission from the central region of nearby 3CR radio galaxies (z$gas content is below 10$^9$ \\msun. Their individual CO emission exhibit, for 5 cases, a double-horned line profile that is characteristic of an inclined rotating disk with a central depression at the rising part of its rotation curve. The inferred disk or ring distributions of the molecular gas is consistent with the observed presence of dust disks or rings detected optically in the cores of the galaxies. We reason that if their gas originates from the mergers of two gas-rich disk galaxies, as has been invoked to explain the molecular gas in other radio galaxies, then these galaxies must have merged a long time ago (few Gyr or more) but their remnant elliptical galaxies only recently (last 10$^7$ years or less) become active radio galaxies. Instead, we argue the the cannibalism of gas-rich galaxies provide a simpler explanation for the origin of molecular gas in the elliptical hosts of radio galaxies (Lim et al. 2000). Given the transient nature of their observed disturbances, these galaxies probably become active in radio soon after the accretion event when sufficient molecular gas agglomerates in their nuclei.

S. Leon; J. Lim; F. Combes; D. Van-Trung

2001-07-26T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
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to obtain the most current and comprehensive results.


281

Cellular/Molecular Separate Ca2  

E-Print Network (OSTI)

Cellular/Molecular Separate Ca2 Sources Are Buffered by Distinct Ca2 Handling Systems in Aplysia's University, Kingston, Ontario K7L 3N6, Canada AlthoughthecontributionofCa2 bufferingsystemscanvarybetweenneuronaltypesandcellularcompartments,itisunknownwhether distinct Ca2 sources within a neuron have different buffers. As individual Ca2

Blohm, Gunnar

282

Molecular subtyping scheme for Salmonella panama.  

Science Journals Connector (OSTI)

...Molecular subtyping scheme for Salmonella panama J Stanley N Baquar A Burnens Virus Reference...describe a genotyping scheme for Salmonella panama. Defined probes specific for the 16S...element IS200 were generated by PCR from S. panama and were used to probe genomic Southern...

J Stanley; N Baquar; A Burnens

1995-05-01T23:59:59.000Z

283

High Performance Subgraph Mining in Molecular Compounds  

E-Print Network (OSTI)

High Performance Subgraph Mining in Molecular Compounds Giuseppe Di Fatta1,2 and Michael R data makes distributed graph mining techniques particularly relevant. In this paper, we present method has been evaluated on the well-known National Cancer Institute's HIV-screening dataset, where

Reiterer, Harald

284

Finding Discriminative Molecular Fragments Christian Borgelt1  

E-Print Network (OSTI)

a novel molecule will be active or inactive, so that future chemical tests can be focused on the most molecular fragments to discriminate between active and inactive molecules. In this paper we review classifiers that predict for a novel molecule whether it will be active or inactive, for example, w

Borgelt, Christian

285

Molecular Coordination of Hierarchical Self-Assembly  

E-Print Network (OSTI)

Molecular Coordination of Hierarchical Self-Assembly Technical Report UT-CS-10-662 Bruce J. Mac to self-assemble into multiscale complex hierarchical systems. Keywords: algorithmic assembly, embodied, nano communication, nanofabrication, nanotechnology, Moore's Law, self-assembly, self-organization. 1

MacLennan, Bruce

286

Asymptotic Analysis of Cooperative Molecular Motor System  

E-Print Network (OSTI)

Polytechnic Institute 3Duke University 4University of Florida 5Pennsylvania State University May 17, 2011 Work Biological engines which catabolize ATP (fuel) to do useful work in a biological cell. Molecular pumps of ATP (fuel) to activate chemically-driven steps physical search for binding sites We will focus

Durrett, Richard

287

Generator-coordinate theory of molecular spectra  

Science Journals Connector (OSTI)

We review the merits and shortcomings of the Born-Oppenheimer separation and suggest a nonadiabatic approach to molecular spectra using the generator-coordinate method. The adiabatic approximation and the new scheme are worked out in parallel for diatomic molecules.

Luc Lathouwers

1978-11-01T23:59:59.000Z

288

ScheduleDay 1: Molecular Evolution Introduction  

E-Print Network (OSTI)

-Cantor Model Do Exercise Read Ponting, study slides from day 3 and find questions. Day 3: Comparative Genomics Lecture: Comparative Genomics Prepare Projects Practical: Models of Sequence Evolution Read HSW1, study questions. Day 10: Projects Project 1 ­ Population Genomics: Selective Sweeps Project 2 ­ Molecular

Goldschmidt, Christina

289

Molecular Evolutionary Analysis of Cancer Cell Lines  

Science Journals Connector (OSTI)

...Molecular Evolutionary Analysis of Cancer Cell Lines Yan Zhang 1 Michael J. Italia 2 Kurt R...phylogenetic analysis of 353 cancer cell lines based on multiple sequence alignments of...Reconstructed phylogenetic trees cluster cell lines by shared DNA variant patterns rather than...

Yan Zhang; Michael J. Italia; Kurt R. Auger; Wendy S. Halsey; Stephanie F. Van Horn; Ganesh M. Sathe; Michal Magid-Slav; James R. Brown; Joanna D. Holbrook

2010-02-01T23:59:59.000Z

290

Ernst Klenk Symposium in Molecular Medicine  

E-Print Network (OSTI)

30th Ernst Klenk Symposium in Molecular Medicine Sept. 21 - 23, 2014 DNA Damage Response and Repair Mechanisms in Aging and Disease Ernst Klenk Lecture - Jan H. J. Hoeijmakers - Rotterdam, NL Program and further information: www.zmmk.uni-koeln.de Participation is free of charge - free registration: klenk-symposium

Lübeck, Universität zu

291

A Molecular Model of Action Potentials  

Science Journals Connector (OSTI)

...other things by the electric field and various...other things by the electric field and various...other things by the electric field and various allosteric...biological impact in terms of elementary molecular processes...breakdown of membrane resistance, the graded response...

D. M. Dubois; E. Schoffeniels

1974-01-01T23:59:59.000Z

292

Molecular sieving silica membrane fabrication process  

DOE Patents (OSTI)

A process for producing a molecular sieve silica membrane comprising depositing a hybrid organic-inorganic polymer comprising at least one organic constituent and at least one inorganic constituent on a porous substrate material and removing at least a portion of the at least one organic constituent of the hybrid organic-inorganic polymer, forming a porous film.

Raman, Narayan K. (400 Maple St. SE., Apartment 112, Albuquerque, NM 87106); Brinker, Charles Jeffrey (14 Eagle Nest Dr., NE., Albuquerque, NM 87122)

1998-01-01T23:59:59.000Z

293

Molecular sieving silica membrane fabrication process  

DOE Patents (OSTI)

A process for producing a molecular sieve silica membrane comprising depositing a hybrid organic-inorganic polymer comprising at least one organic constituent and at least one inorganic constituent on a porous substrate material and removing at least a portion of the at least one organic constituent of the hybrid organic-inorganic polymer, forming a porous film.

Raman, Narayan K. (Monroeville, PA); Brinker, Charles Jeffrey (Albuquerque, NM)

1999-01-01T23:59:59.000Z

294

An idealized molecular geometry library for refinement of poorly behaved molecular fragments with constraints  

Science Journals Connector (OSTI)

An idealized molecular geometry library has been created as a web site to be used for refinement of difficult structures with constrained fragment geometries. The library application is illustrated with a practical example.

Guzei, I.A.

2014-03-28T23:59:59.000Z

295

Molecular engineering of oligomerization and metabolite channeling through a molecular tunnel of carbamoyl phosphate synthetase  

E-Print Network (OSTI)

pairs of allosteric domains. No significant dependence of the specific catalytic activity on the protein concentration could be detected. The molecular tunnel within CPS was inspected in order to characterize the role on kinetic properties. Gln-22, Ala...

Kim, Jungwook

2004-09-30T23:59:59.000Z

296

The Molecular Ingenuity of a Unique Fish Scale  

NLE Websites -- All DOE Office Websites (Extended Search)

The Molecular Ingenuity of a Unique Fish Scale The Molecular Ingenuity of a Unique Fish Scale Print Monday, 25 November 2013 12:06 Arapaima gigas, a freshwater fish found in the...

297

Processing and thermal properties of molecularly oriented polymers  

E-Print Network (OSTI)

High molecular weight polymers that are linear in molecular construction can be oriented such that some of their physical properties in the oriented direction are enhanced. For over 50 years polymer orientation and processing ...

Skow, Erik (Erik Dean)

2007-01-01T23:59:59.000Z

298

Optical activity of electronically delocalized molecular aggregates: Nonlocal response formulation  

E-Print Network (OSTI)

Optical activity of electronically delocalized molecular aggregates: Nonlocal response formulation and optical rotation in small optically active molecules, larger conjugated molecules, and molecular aggregates is developed using spatially nonlocal electric and magnetic optical response tensors (r

Mukamel, Shaul

299

Belowground Carbon Cycling Processes at the Molecular Scale  

NLE Websites -- All DOE Office Websites (Extended Search)

919 919 Belowground Carbon Cycling Processes at the Molecular Scale An EMSL Science Theme Advisory Panel Workshop Workshop Date: February 19-21, 2013 Prepared for the U.S. Department of Energy's Office of Biological and Environmental Research under Contract DE-AC05-76RL01830 Pacific Northwest National Laboratory Richland, Washington 99352 Belowground Carbon Cycling Processes at the Molecular Scale iii Executive Summary As part of the Belowground Carbon Cycling Processes at the Molecular Scale workshop, an Environmental Molecular

300

Comment on "Efficiency of Isothermal Molecular Machines at Maximum Power"  

E-Print Network (OSTI)

Comment on "Efficiency of Isothermal Molecular Machines at Maximum Power" (PRL 108, 210602 (2012), arXiv:1201.6396)

Yunxin Zhang

2012-06-06T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
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301

Nanotechnology for Molecular Imaging and Image-Guided Surgery  

Science Journals Connector (OSTI)

Recent development in bioconjugated nanoparticles opens new opportunities for in-vivo molecular imaging and image-guided cancer surgery.

Nie, Shuming

302

Molecular dynamics simulation and ab intio studies of electrolytes...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Molecular dynamics simulations: Properties of bulk electrolytes (structure, thermodynamics, transport), interfacial properties of electrolyte at electroactive interfaces,...

303

2010-2011 SECTION IV: ATOMIC, MOLECULAR AND MATERIALS SCIENCE  

NLE Websites -- All DOE Office Websites (Extended Search)

Kinetic energy release in the dissociations of doubly and triply charged molecular ions V. Horvat and R. L. Watson...

304

Please Supply Short Title 1 MOLECULAR BIOTECHNOLOGY Volume 34, 2006  

E-Print Network (OSTI)

Please Supply Short Title 1 MOLECULAR BIOTECHNOLOGY Volume 34, 2006 Job: Molecular Biotechnology Biotechnology 2006 Humana Press Inc. All rights of any nature whatsoever reserved. ISSN: 1073­6085/Online ISSN and insect-resistance #12;Job: Molecular Biotechnology Operator: SV Chapter: Budak/MB06-0022 Date: 6/06 Pub

Yanikoglu, Berrin

305

www.cambridge.org/us/9780521194280 Molecular Machines in  

E-Print Network (OSTI)

www.cambridge.org/us/9780521194280 Molecular Machines in Biology Workshop of the Cell Joachim Frank Columbia University, New York About the Book The concept of molecular machines in biology has transformed, translation, protein folding, and protein degradation, are all carried out by molecular machines. This volume

Grishok, Alla

306

The Determination of Molecular Structure from Rotational Spectra  

DOE R&D Accomplishments (OSTI)

An analysis is presented concerning the average molecular configuration variations and their effects on molecular structure determinations. It is noted that the isotopic dependence of the zero-point is often primarily governed by the isotopic variation of the average molecular configuration. (J.R.D.)

Laurie, V. W.; Herschbach, D. R.

1962-07-00T23:59:59.000Z

307

MEIS: Molecular Environmental & Interface Science  

NLE Websites -- All DOE Office Websites (Extended Search)

People People BL 11-2 Reports &Publications Model Compound Library SixPACK Glitch Curves MES User Resources & Instrumentation Environmental Remediation Science at SSRL MEIS Home SSRL Stanford EMSI SLAC Beam line resources and instrumentation Fundamental and applied research Why synchrotrons for environmental science? Molecular Environmental Science (MES) research at SSRL focuses on the fundamental interfacial, molecular- and nano-scale processes that control contaminant and nutrient cycling in the biosphere with the goal of elucidating global elemental cycles and anthropogenic influences on the environment. Key areas of investigation include the: (a) Structural chemistry of water and dissolved solutes, (b) Structural chemistry and reactivity of complex natural environmental materials with respect to heavy

308

Molecular dynamics of LiF melting  

Science Journals Connector (OSTI)

We performed molecular-dynamics simulations of the melting and/or freezing of LiF. The simulations were done using the Tosi-Fumi model and our own model of interatomic interactions. The latter was verified by ab initio calculations of the equation of state for LiF. We show that the recent molecular-dynamics calculations by Boehler and co-workers are not adequate and their model for the interactions is not capable of providing melting temperatures in agreement with experiment. Our calculated pressure dependence of the melting temperatures gives valuable information. We found that the B1-B2 transition in LiF at around 1 Mbar removes the discrepancy between the diamond-anvil cell and shockwave melting temperatures. An explanation of the controversy between low and high melting temperatures obtained from diamond-anvil cell experiments is suggested.

A. B. Belonoshko; R. Ahuja; B. Johansson

2000-05-01T23:59:59.000Z

309

Counting molecular-beam grown graphene layers  

SciTech Connect

We have used the ratio of the integrated intensity of graphene's Raman G peak to that of the silicon substrate's first-order optical phonon peak, accurately to determine the number of graphene layers across our molecular-beam (MB) grown graphene films. We find that these results agree well both, with those from our own exfoliated single and few-layer graphene flakes, and with the results of Koh et al.[ACS Nano 5, 269 (2011)]. We hence distinguish regions of single-, bi-, tri-, four-layer, etc., graphene, consecutively, as we scan coarsely across our MB-grown graphene. This is the first, but crucial, step to being able to grow, by such molecular-beam-techniques, a specified number of large-area graphene layers, to order.

Plaut, Annette S. [School of Physics, University of Exeter, Exeter EX4 4QL (United Kingdom)] [School of Physics, University of Exeter, Exeter EX4 4QL (United Kingdom); Wurstbauer, Ulrich [Department of Physics, Columbia University, New York, New York 10027 (United States)] [Department of Physics, Columbia University, New York, New York 10027 (United States); Pinczuk, Aron [Department of Physics, Columbia University, New York, New York 10027 (United States) [Department of Physics, Columbia University, New York, New York 10027 (United States); Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027 (United States); Garcia, Jorge M. [MBE Lab, IMM-Instituto de Microelectronica de Madrid (CNM-CSIC), Madrid, E-28760 (Spain)] [MBE Lab, IMM-Instituto de Microelectronica de Madrid (CNM-CSIC), Madrid, E-28760 (Spain); Pfeiffer, Loren N. [Electrical Engineering Department, Princeton University, New Jersey 08544 (United States)] [Electrical Engineering Department, Princeton University, New Jersey 08544 (United States)

2013-06-17T23:59:59.000Z

310

Dust Emission from the Perseus Molecular Cloud  

E-Print Network (OSTI)

Using far-infrared emission maps taken by IRAS and Spitzer and a near-infrared extinction map derived from 2MASS data, we have made dust temperature and column density maps of the Perseus molecular cloud. We show that the emission from transiently heated very small grains and the big grain dust emissivity vary as a function of extinction and dust temperature, with higher dust emissivities for colder grains. This variable emissivity can not be explained by temperature gradients along the line of sight or by noise in the emission maps, but is consistent with grain growth in the higher density and lower temperature regions. By accounting for the variations in the dust emissivity and VSG emission, we are able to map the temperature and column density of a nearby molecular cloud with better accuracy than has previously been possible.

S. Schnee; J. Li; A. A. Goodman; A. I. Sargent

2008-05-27T23:59:59.000Z

311

Laboratory medicine for molecular imaging of atherosclerosis  

Science Journals Connector (OSTI)

Abstract Atherosclerotic plaques are the main cause of life threatening clinical endpoints like myocardial infarction and stroke. To prevent these endpoints, the improved early diagnosis and treatment of vulnerable atherosclerotic vascular lesions are essential. Although originally applied for anticancer treatment, recent advances have also showed the considerable potential of nanotechnology for atherosclerosis. Otherwise, one domain of laboratory medicine is the investigation of new biomarkers. Recent research activities have identified the usability of biomarker-targeted nanoparticles for molecular imaging and pharmacologic modification of vulnerable atherosclerotic lesions leading to myocardial infarction or stroke. These investigations have established a new research interface between laboratory medicine, nanotechnology, cardiology/neurology, and radiology. In this review, we discuss inflammatory pathophysiologic mechanisms and biomarkers associated with a vulnerable atherosclerotic plaque phenotype. Further, we will emphasize cardiovascular relevant functionalized nanoparticle biomarker constructs which were developed within the cooperation interface between Laboratory Medicine (anti-inflammatory biomarkers), Nano-Medicine (nanoparticle development), and Radiology (molecular imaging).

Harald Mangge; Gunter Almer; Ingeborg Stelzer; Eva Reininghaus; Ruth Prassl

2014-01-01T23:59:59.000Z

312

Atomic and Molecular Absorption at High Redshift  

E-Print Network (OSTI)

Strong constraints on possible variations in fundamental constants can be derived from HI 21-cm and molecular rotational absorption lines observed towards quasars. With the aim of forming a statistical sample of constraints we have begun a program of systematic searches for such absorption systems. Here we describe molecular rotational searches in 25 damped Lyman-alpha systems where, in many cases, we set optical depth limits an order of magnitude better than that required to detect the 4 known redshifted millimeter-wave absorbers. We also discuss the contributory factors in the detectability of HI 21-cm absorption, focusing on possible biases (e.g.low covering factors) in the currently known sample of absorbers and non-detections.

S. J. Curran; J. K. Webb; M. T. Murphy; Y. M. Pihlstrm

2004-05-14T23:59:59.000Z

313

Heat flow in nonlinear molecular junctions  

E-Print Network (OSTI)

We investigate the heat conduction properties of molecular junctions comprising anharmonic interactions. We find that nonlinear interactions can lead to novel phenomena: it negative differential thermal conductance and heat rectification. Based on analytically solvable models we derive an expression for the heat current that clearly reflects the interplay between anharmonic interactions, strengths of coupling to the thermal reservoirs, and junction asymmetry. This expression indicates that negative differential thermal conductance shows up when the molecule is strongly coupled to the thermal baths, even in the absence of internal molecular nonlinearities. In contrast, diode like behavior is expected for a highly anharmonic molecule with an inherent structural asymmetry. Anharmonic interactions are also necessary for manifesting Fourier type transport. We briefly present an extension of our model system that can lead to this behavior.

Dvira Segal

2005-12-22T23:59:59.000Z

314

Stochastic heating of a molecular nanomagnet  

E-Print Network (OSTI)

We study the excitation dynamics of a single molecular nanomagnet by static and pulsed magnetic fields. Based on a stability analysis of the classical magnetization dynamics we identify analytically the fields parameters for which the energy is stochastically pumped into the system in which case the magnetization undergoes diffusively and irreversibly a large angle deflection. An approximate analytical expression for the diffusion constant in terms of the fields parameters is given and assessed by full numerical calculations.

L. Chotorlishvili; P. Schwab; Z. Toklikishvili; J. Berakdar

2010-07-02T23:59:59.000Z

315

Nanoscale molecularly imprinted polymers and method thereof  

DOE Patents (OSTI)

Nanoscale molecularly imprinted polymers (MIP) having polymer features wherein the size, shape and position are predetermined can be fabricated using an xy piezo stage mounted on an inverted microscope and a laser. Using an AMF controller, a solution containing polymer precursors and a photo initiator are positioned on the xy piezo and hit with a laser beam. The thickness of the polymeric features can be varied from a few nanometers to over a micron.

Hart, Bradley R. (Brentwood, CA); Talley, Chad E. (Brentwood, CA)

2008-06-10T23:59:59.000Z

316

Quantum Control of Molecular Gas Hydrodynamics  

E-Print Network (OSTI)

We demonstrate that strong impulsive gas heating or heating suppression at standard temperature and pressure can occur from coherent rotational excitation or de-excitation of molecular gases using a sequence of non-ionizing laser pulses. For the case of excitation, subsequent collisional decoherence of the ensemble leads to gas heating significantly exceeding that from plasma absorption under the same laser focusing conditions. In both cases, the macroscopic hydrodynamics of the gas can be finely controlled with ~40 fs temporal sensitivity.

Zahedpour, Sina; Milchberg, Howard

2014-01-01T23:59:59.000Z

317

Vibrational States of the Hydrogen Molecular Ion  

Science Journals Connector (OSTI)

The eigenvalues and eigenfunctions of the vibrational states belonging to the ground electronic state of the hydrogen molecular ion have been calculated. The calculations have been done for the J=0,2,4,and7 rotational states. Included is a discussion of the dependence of the eigenvalues as a function of the lowest-order dynamic corrections to the internuclear potential. Also, a calculation has been done to determine the number of bound states of the D2+ system.

Stanley Cohen, John R. Hiskes, and Robert J. Riddell, Jr.

1960-08-01T23:59:59.000Z

318

Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions  

E-Print Network (OSTI)

Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined and a Strontium ion are discussed, as well as the formation of stable molecular ions. PACS numbers: 31.15.AR,31

319

Molecular heat pump for rotational states  

E-Print Network (OSTI)

In this work we investigate the theory for three different uni-directional population transfer schemes in trapped multilevel systems which can be utilized to cool molecular ions. The approach we use exploits the laser-induced coupling between the internal and motional degrees of freedom so that the internal state of a molecule can be mapped onto the motion of that molecule in an external trapping potential. By sympathetically cooling the translational motion back into its ground state the mapping process can be employed as part of a cooling scheme for molecular rotational levels. This step is achieved through a common mode involving a laser-cooled atom trapped alongside the molecule. For the coherent mapping we will focus on adiabatic passage techniques which may be expected to provide robust and efficient population transfers. By applying far-detuned chirped adiabatic rapid passage pulses we are able to achieve an efficiency of better than 98% for realistic parameters and including spontaneous emission. Even though our main focus is on cooling molecular states, the analysis of the different adiabatic methods has general features which can be applied to atomic systems.

C. Lazarou; M. Keller; B. M. Garraway

2010-01-25T23:59:59.000Z

320

Molecular Selectivity of Brown Carbon Chromophores  

SciTech Connect

Complementary methods of high-resolution mass spectrometry and micro-spectroscopy were utilized for molecular analysis of secondary organic aerosol (SOA) generated from ozonolysis of two structural monoterpene isomers: D-limonene (LSOA) and a-pinene (PSOA). Laboratory simulated aging of LSOA and PSOA, through conversion of carbonyls into imines mediated by NH3 vapors in humid air, resulted in selective browning of the LSOA sample, while the PSOA sample remained white. Comparative analysis of the reaction products in the aged LSOA and PSOA samples provided insights into chemistry relevant to formation of brown carbon chromophores. A significant fraction of carbonyl-imine conversion products with identical molecular formulas were detected in both samples. This reflects the high level of similarity in the molecular composition of these two closely related SOA materials. Several highly conjugated products were detected exclusively in the brown LSOA sample and were identified as potential chromophores responsible for the observed color change. The majority of the unique products in the aged LSOA sample with the highest number of double bonds contain two nitrogen atoms. We conclude that chromophores characteristic of the carbonyl- imine chemistry in LSOA are highly conjugated oligomers of secondary imines (Schiff bases) present at relatively low concentrations. Formation of this type of conjugated compounds in PSOA is hindered by the structural rigidity of the a-pinene oxidation products. Our results suggest that the overall light-absorbing properties of SOA may be determined by trace amounts of strong brown carbon chromophores.

Laskin, Julia; Laskin, Alexander; Nizkorodov, Sergey; Roach, Patrick J.; Eckert, Peter A.; Gilles, Mary K.; Wang, Bingbing; Lee, Hyun Ji; Hu, Qichi

2014-09-18T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Stochastic thermodynamics, fluctuation theorems, and molecular machines  

E-Print Network (OSTI)

Stochastic thermodynamics as reviewed here systematically provides a framework for extending the notions of classical thermodynamics like work, heat and entropy production to the level of individual trajectories of well-defined non-equilibrium ensembles. It applies whenever a non-equilibrium process is still coupled to one (or several) heat bath(s) of constant temperature. Paradigmatic systems are single colloidal particles in time-dependent laser traps, polymers in external flow, enzymes and molecular motors in single molecule assays, small biochemical networks and thermoelectric devices involving single electron transport. For such systems, a first-law like energy balance can be identified along fluctuating trajectories. Various integral and detailed fluctuation theorems, which are derived here in a unifying approach from one master theorem, constrain the probability distributions for work, heat and entropy production depending on the nature of the system and the choice of non-equilibrium conditions. For non-equilibrium steady states, particularly strong results hold like a generalized fluctuation-dissipation theorem involving entropy production. Ramifications and applications of these concepts include optimal driving between specified states in finite time, the role of measurement-based feedback processes and the relation between dissipation and irreversibility. Efficiency and, in particular, efficiency at maximum power, can be discussed systematically beyond the linear response regime for two classes of molecular machines, isothermal ones like molecular motors, and heat engines like thermoelectric devices, using a common framework based on a cycle decomposition of entropy production.

Udo Seifert

2012-05-18T23:59:59.000Z

322

Molecular Gas and Star Formation in Voids  

E-Print Network (OSTI)

We present the detection of molecular gas using CO(1-0) line emission and follow up Halpha imaging observations of galaxies located in nearby voids. The CO(1-0) observations were done using the 45m telescope of the Nobeyama Radio Observatory (NRO) and the optical observations were done using the Himalayan Chandra Telescope (HCT). Although void galaxies lie in the most under dense parts of our universe, a significant fraction of them are gas rich, spiral galaxies that show signatures of ongoing star formation. Not much is known about their cold gas content or star formation properties. In this study we searched for molecular gas in five void galaxies using the NRO. The galaxies were selected based on their relatively higher IRAS fluxes or Halpha line luminosities. CO(1--0) emission was detected in four galaxies and the derived molecular gas masses lie between (1 - 8)E+9 Msun. The H$\\alpha$ imaging observations of three galaxies detected in CO emission indicates ongoing star formation and the derived star forma...

Das, M; Iono, D; Honey, M; Ramya, S

2014-01-01T23:59:59.000Z

323

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular-Frame Angular Molecular-Frame Angular Distributions of Resonant Auger Electrons Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Wednesday, 27 May 2009 00:00 Molecular-frame electron angular distribution (MFAD) measurements provide access to an unprecedented level of detailed information about phenomena involving quantum coherence, such as phases of photoelectron waves, symmetry breaking in molecular dissociation, core-hole localization in molecules, and molecular double-slit interference, all of which are hidden in conventional gas-phase electron spectroscopy, owing to the random orientation of the molecules. While most MFAD studies to date have focused on photoelectrons, an international team of scientists from Western Michigan University, the ALS, and Tohoku University in Japan has successfully used a novel approach to determine for the first time the molecular-frame angular distributions of resonantly excited Auger electrons in carbon monoxide.

324

Environmental Molecular Sciences Laboratory 2004 Annual Report  

SciTech Connect

This 2004 Annual Report describes the research and accomplishments of staff and users of the W.R. Wiley Environmental Molecular Sciences Laboratory (EMSL), located in Richland, Washington. EMSL is a multidisciplinary, national scientific user facility and research organization, operated by Pacific Northwest National Laboratory (PNNL) for the U.S. Department of Energy's Office of Biological and Environmental Research. The resources and opportunities within the facility are an outgrowth of the U.S. Department of Energy's (DOE) commitment to fundamental research for understanding and resolving environmental and other critical scientific issues.

White, Julia C.

2005-04-17T23:59:59.000Z

325

2007 Archaea: Ecology, Metabolism and Molecular Biology  

SciTech Connect

The Archaea are a fascinating and diverse group of prokaryotic organisms with deep roots overlapping those of eukaryotes. The focus of this GRC conference, 'Archaea: Ecology Metabolism & Molecular Biology', expands on a number of emerging topics highlighting the evolution and composition of microbial communities and novel archaeal species, their impact on the environment, archaeal metabolism, and research that stems from sequence analysis of archaeal genomes. The strength of this conference lies in its ability to couple reputable areas with new scientific topics in an atmosphere of stimulating exchange. This conference remains an excellent opportunity for younger scientists to interact with world experts in this field.

Imke Schroeder

2008-09-18T23:59:59.000Z

326

Molecular beam studies of reaction dynamics  

SciTech Connect

Purpose of this research project is two-fold: (1) to elucidate detailed dynamics of simple elementary reactions which are theoretically important and to unravel the mechanism of complex chemical reactions or photo chemical processes which play an important role in many macroscopic processes and (2) to determine the energetics of polyatomic free radicals using microscopic experimental methods. Most of the information is derived from measurement of the product fragment translational energy and angular distributions using unique molecular beam apparati designed for these purposes.

Lee, Y.T.

1987-03-01T23:59:59.000Z

327

Computational Studies in Molecular Geochemistry and Biogeochemistry  

SciTech Connect

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option facing the Department of Energy (DOE), from remediation technologies such as in situ bioremediation to evaluations of the safety of nuclear waste repositories. With this fact in mind, the DOE has recently sponsored a series of workshops on the development of a Strategic Simulation Plan on applications of high perform-ance computing to national problems of significance to the DOE. One of the areas selected for application was in the area of subsurface transport and environmental chemistry. Within the SSP on subsurface transport and environmental chemistry several areas were identified where applications of high performance computing could potentially significantly advance our knowledge of contaminant fate and transport. Within each of these areas molecular level simulations were specifically identified as a key capability necessary for the development of a fundamental mechanistic understanding of complex biogeochemical processes. This effort consists of a series of specific molecular level simulations and program development in four key areas of geochemistry/biogeochemistry (i.e., aqueous hydrolysis, redox chemistry, mineral surface interactions, and microbial surface properties). By addressing these four differ-ent, but computationally related, areas it becomes possible to assemble a team of investigators with the necessary expertise in high performance computing, molecular simulation, and geochemistry/biogeochemistry to make significant progress in each area. The specific targeted geochemical/biogeochemical issues include: Microbial surface mediated processes: the effects of lipopolysacchardies present on gram-negative bacteria. Environmental redox chemistry: Dechlorination pathways of carbon tetrachloride and other polychlorinated compounds in the subsurface. Mineral surface interactions: Describing surfaces at multiple scales with realistic surface functional groups Aqueous Hydrolysis Reactions and Solvation of Highly Charged Species: Understanding the formation of polymerized species and ore formation under extreme (Hanford Vadose Zone and geothermo) conditions. By understanding on a fundamental basis these key issues, it is anticipated that the impacts of this research will be extendable to a wide range of biogeochemical issues. Taken in total such an effort truly represents a Grand Challenge in molecular geochemistry and biogeochemistry.

Felmy, Andrew R.; Bylaska, Eric J.; Dixon, David A.; Dupuis, Michel; Halley, James W.; Kawai, R.; Rosso, Kevin M.; Rustad, James R.; Smith, Paul E.; Straatsma, TP; Voth, Gregory A.; Weare, John H.; Yuen, David A.

2006-04-18T23:59:59.000Z

328

PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small  

E-Print Network (OSTI)

113 2332988, E­mail bmb5dva@biovax.leeds.ac.uk 1 #12; Summary A software package is described this descriptor a plausible 3D structure can be regenerated using energy minimisation. Alternatively, an ensemble of structures can be generated using a distance geometry based algorithm. Keywords molecular dynamics, graph

van Aalten, Daan

329

Oscillation on the Ultraviolet Bound-Free Continua of Diatomic Molecular Xenon and Molecular Krypton  

Science Journals Connector (OSTI)

The initial proposal for the use of molecular bound-free transitions in laser systems was advanced by Houtermans 1 in 1960 in relation to the continua of H2 and Hg2. In spite of this early suggestion, only relati...

C. K. Rhodes; P. W. Hoff

1974-01-01T23:59:59.000Z

330

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Molecular-frame electron angular distribution (MFAD) measurements provide access to an unprecedented level of detailed information about phenomena involving quantum coherence, such as phases of photoelectron waves, symmetry breaking in molecular dissociation, core-hole localization in molecules, and molecular double-slit interference, all of which are hidden in conventional gas-phase electron spectroscopy, owing to the random orientation of the molecules. While most MFAD studies to date have focused on photoelectrons, an international team of scientists from Western Michigan University, the ALS, and Tohoku University in Japan has successfully used a novel approach to determine for the first time the molecular-frame angular distributions of resonantly excited Auger electrons in carbon monoxide.

331

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Molecular-Frame Angular Distributions of Resonant Auger Electrons Print Molecular-frame electron angular distribution (MFAD) measurements provide access to an unprecedented level of detailed information about phenomena involving quantum coherence, such as phases of photoelectron waves, symmetry breaking in molecular dissociation, core-hole localization in molecules, and molecular double-slit interference, all of which are hidden in conventional gas-phase electron spectroscopy, owing to the random orientation of the molecules. While most MFAD studies to date have focused on photoelectrons, an international team of scientists from Western Michigan University, the ALS, and Tohoku University in Japan has successfully used a novel approach to determine for the first time the molecular-frame angular distributions of resonantly excited Auger electrons in carbon monoxide.

332

Nuclear molecular configurations in heavy ion collisions  

SciTech Connect

The possibilities of nuclear molecular configurations in symmetric and asymmetric heavy ion collisions are investigated by choosing a proper parametrization for the molecule-like compound state. We treat the nucleus as a rotating liquid drop in terms of the elliptic lemniscatoid parametrization suggested by Royer and Remaud which describes all deformed shapes that occur during the process of fusion of two nuclei, starting from two touching spheres to a single one with the intermediate formation of a deep neck. Only one parameter ({ital s} for the symmetric and {ital s}{sub 1} for the conditional asymmetric case) is needed to define all the shapes encountered in the process. The shape has a neck as long as {ital s} or {ital s}{sub 1} is less than 1/ {radical}2 . In this parametrization, analytical expressions can be obtained for volume, surface, and moment of inertia while the Coulomb energy has to be evaluated numerically. The total energy of the system is calculated as a function of the parameter {ital s} or {ital s}{sub 1}, for various spins and if the stable shape corresponding to minimum energy is one with a neck, then it is concluded that the molecular configuration is possible. Our model yields results which are in good agreement with the experimental findings.

Shanmugam, G.; Padmini, M.D. (Department of Physics, Presidency College, Madras 600005, India (IN))

1989-09-01T23:59:59.000Z

333

Molecular heat pump for rotational states  

E-Print Network (OSTI)

In this work we investigate the theory for three different uni-directional population transfer schemes in trapped multilevel systems which can be utilized to cool molecular ions. The approach we use exploits the laser-induced coupling between the internal and motional degrees of freedom so that the internal state of a molecule can be mapped onto the motion of that molecule in an external trapping potential. By sympathetically cooling the translational motion back into its ground state the mapping process can be employed as part of a cooling scheme for molecular rotational levels. This step is achieved through a common mode involving a laser-cooled atom trapped alongside the molecule. For the coherent mapping we will focus on adiabatic passage techniques which may be expected to provide robust and efficient population transfers. By applying far-detuned chirped adiabatic rapid passage pulses we are able to achieve an efficiency of better than 98% for realistic parameters and including spontaneous emission. Even...

Lazarou, C; Garraway, B M

2010-01-01T23:59:59.000Z

334

Alignment of Dust in Molecular Clouds  

E-Print Network (OSTI)

Polarimetry is one of the most informative techniques of studying magnetic fields in molecular clouds. How reliable the interpretation of the polarization maps in terms of magnetic fields is the issue that the grain alignment theory addresses. We show that grain alignment involves several processes acting simultaneously, but on different time-scales. We explain that rotating dust grains get substantial magnetic moment that allows them precess fast about magnetic field lines. As the result, grains preserve their orientation to magnetic field when the magnetic field direction fluctuates. We point out to the importance of internal alignment, i.e. the process forces grain axes to be aligned in respect to the grain angular momentum. We show that subtle quantum effects, in particular relaxation related to nuclear magnetic moments of atoms composing the grain, brings to live complex grain motions, e.g. flips. These flips substantially alter the dynamics of grain and limit the applicability of earlier theories that did not account for them. We also briefly review basic physical processes involved in the alignment of grain angular momentum in respect to interstellar magnetic field. We claim that the bulk of existing observational data is consistent with the radiative torque alignment mechanism. In particular, we show that large grains that are known to exist in the cores of molecular clouds may be aligned by the attenuated external interstellar radiation field.

A. Lazarian; J. Cho

2004-08-10T23:59:59.000Z

335

Book Review of Handbook of Molecular Force Spectroscopy  

Science Journals Connector (OSTI)

The measurement of forces at the molecular level is an active and exciting area of research that has found application in a diverse range of disciplines, including chemistry, biology, and physics. ... In conclusion, Noys Handbook of Molecular Force Spectroscopy is both a timely and useful summary of fundamental aspects of molecular force spectroscopy, and I believe it would make a worthwhile addition to any good scientific library. ...

Matthew F. Paige

2008-06-04T23:59:59.000Z

336

Possible molecular mechanisms linking air pollution and asthma in children  

Science Journals Connector (OSTI)

Air pollution has many effects on the health of ... is to discuss the possible molecular mechanisms linking air pollution and asthma in children, also taking into...

Susanna Esposito; Rossana Tenconi; Mara Lelii; Valentina Preti

2014-03-01T23:59:59.000Z

337

Harnessing Spin, Delocalisation and Coherence in Molecular Semiconduct...  

NLE Websites -- All DOE Office Websites (Extended Search)

in Molecular Semiconductors November 4, 2014 at 4:30pm 6-120 Akshay Rao Optoelectronics Group, Cavendish Laboratory, University of Cambridge arao01 Abstract: For more...

338

Molecular Dynamics Study of the Electrical Double Layer at Silver...  

NLE Websites -- All DOE Office Websites (Extended Search)

Electrical Double Layer at Silver Chloride Electrolyte Interfaces. Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride Electrolyte Interfaces. Abstract:...

339

Impact of the Fuel Molecular Structure on the Oxidation Process...  

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

Oxidation Process of Real Diesel fuels According to Storage Conditions and Biodiesel Content Impact of the Fuel Molecular Structure on the Oxidation Process of Real Diesel fuels...

340

Molecular movie of water oxidation | Center for Bio-Inspired...  

NLE Websites -- All DOE Office Websites (Extended Search)

Center News Research Highlights Center Research News Media about Center Center Video Library Bisfuel Picture Gallery Molecular movie of water oxidation 22 Oct 2012 Shibom Basu,...

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


341

Molecular dynamics simulations of osmosis and reverse osmosis in solutions  

Science Journals Connector (OSTI)

Computer simulation studies using the method of molecular dynamics have been carried out to investigate osmosis and reverse osmosis in solutions separated by semi-permeable membranes....

S. Murad

1996-01-01T23:59:59.000Z

342

Amorphous Molecular Organic Solids for Gas Adsorption. | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

and JL Atwood.2009."Amorphous Molecular Organic Solids for Gas Adsorption."Angewandte Chemie International Edition 48(30):5492 5495. Authors: J Tian PK Thallapally SJ Dalgarno...

343

Electron-Stimulated Production of Molecular Oxygen in Amorphous...  

NLE Websites -- All DOE Office Websites (Extended Search)

Precursor Transport Through the Hydrogen Electron-Stimulated Production of Molecular Oxygen in Amorphous Solid Water on Pt(111): Precursor Transport Through the Hydrogen...

344

Molecular Simulations of Electrolytes and Electrolyte/Electrode...  

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

"Mega" Merit Review 2008 on February 25, 2008 in Bethesda, Maryland. merit08smith.pdf More Documents & Publications Molecular dynamics simulation and ab intio studies...

345

Molecular dynamics simulation and ab intio studies of electrolytes...  

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

Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation es058smith2011o.pdf More Documents & Publications Molecular Dynamics Simulation Studies of...

346

A unified model of electroporation and molecular transport  

E-Print Network (OSTI)

Biological membranes form transient, conductive pores in response to elevated transmembrane voltage, a phenomenon termed electroporation. These pores facilitate electrical and molecular transport across cell membranes that ...

Smith, Kyle Christopher

2011-01-01T23:59:59.000Z

347

Condensed Phase and Interfacial Molecular Science | U.S. DOE...  

Office of Science (SC) Website

of theories on the molecular origins of surface-mediated catalysis and heterogeneous chemistry. Studies of model condensed-phase systems target first-principles understandings of...

348

Molecular Chemistry of Organic Aerosols Through the Application...  

NLE Websites -- All DOE Office Websites (Extended Search)

Chemistry of Organic Aerosols Through the Application of High Resolution Mass Spectrometry. Molecular Chemistry of Organic Aerosols Through the Application of High Resolution Mass...

349

Molecular Weight Effect on the Efficiency of Polymer Solar Cells  

Science Journals Connector (OSTI)

Molecular Weight Effect on the Efficiency of Polymer Solar Cells ... 1-Material Inc., 2290 Chemin St-Franois, Dorval, Quebec, H9P 1K2, Canada ...

Chang Liu; Kai Wang; Xiaowen Hu; Yali Yang; Chih-Hao Hsu; Wei Zhang; Steven Xiao; Xiong Gong; Yong Cao

2013-11-01T23:59:59.000Z

350

Subsurface Science (The Molecular Environmental Science Group) |  

NLE Websites -- All DOE Office Websites (Extended Search)

Subsurface Science Subsurface Science BIO Home Page About BIO News Releases Research Publications People Contact Us Organization Chart Site Index Inside BIO BIO Safety About Argonne arrow Subsurface Science The Molecular Environmental Science Group (MESG) The MESG is part of the Biosciences Division at Argonne National Laboratory. One of the main foci during the creation and growth of the MESG has been the development of an internationally recognized integrated multidisciplinary scientific team focused on the investigation of fundamental biogeochemical questions. Presently, expertise that is represented by members of the MES Group includes x-ray Physics, Environmental Chemistry, Environmental Microbiology, (Bio)geochemistry, and radiolimnology. Additional expertise in electron microscopy, x-ray microscopy, Microbial Ecology, and Bioinformatics often is provided by collaborations with scientists outside of our group.

351

Distribution Category: Atomic, Molecular, and Chemical Physics  

NLE Websites -- All DOE Office Websites (Extended Search)

Atomic, Atomic, Molecular, and Chemical Physics (UC-411) ARGONNE NATIONAL LABORATORY 9700 South Cass Avenue Argonne, TIlinois 60439 ANLI APSILS-151 RESULTS OF DESIGN CALCULATIONS FOR THE MODULATOR OF THE CROSSED FIELD UNDULATOR DEVICE by Roland S8:voy Advanced Photon Source August 1990 Work sponsored by ~--~,P:a7te~n7t~C~le-.a-re-d--b\-!------ Pen"" .... + D - CII, epartrnent, AND R':-lr-!, ("'1:' ' "'"",,, l... ,r:.. ,'\')k. . f\UTHOF?IZED BY 1l;J6r1l11Cal Publications Ser " O(;ite~ ~ 'vjces Technicallnf ~avld R .* ·i;;~rln - ormatIon Services, ANL Uo So DEPARTMENT OF ENERGY Office of Energy Research 1 Abstract: The modulator in the crossed field undulator device is used to shift the

352

Silicotitanate molecular sieve and condensed phases  

DOE Patents (OSTI)

A new microporous crystalline molecular sieve material having the formula Cs.sub.3 TiSi.sub.3 O.sub.95.cndot.3H.sub.2 O and its hydrothermally condensed phase, Cs.sub.2 TiSi.sub.6 O.sub.15, are disclosed. The microporous material can adsorb divalent ions of radionuclides or other industrial metals such as chromium, nickel, lead, copper, cobalt, zinc, cadmium, barium, and mercury, from aqueous or hydrocarbon solutions. The adsorbed metal ions can be leached out for recovery purposes or the microporous material can be hydrothermally condensed to a radiation resistant, structurally and chemically stable phase which can serve as a storage waste form for radionuclides.

Nenoff, Tina M. (Albuquerque, NM); Nyman, May D. (Albuquerque, NM)

2002-01-01T23:59:59.000Z

353

Octahedral molecular sieve sorbents and catalysts  

DOE Patents (OSTI)

Octahedral molecular sieve sorbents and catalysts are disclosed, including silver hollandite and cryptomelane. These materials can be used, for example, to catalyze the oxidation of CO.sub.x (e.g., CO), NO.sub.x (e.g., NO), hydrocarbons (e.g., C.sub.3H.sub.6) and/or sulfur-containing compounds. The disclosed materials also may be used to catalyze other reactions, such as the reduction of NO.sub.2. In some cases, the disclosed materials are capable of sorbing certain products from the reactions they catalyze. Silver hollandite, in particular, can be used to remove a substantial portion of certain sulfur-containing compounds from a gas or liquid by catalysis and/or sorption. The gas or liquid can be, for example, natural gas or a liquid hydrocarbon.

Li, Liyu [Richland, WA; King, David L [Richland, WA

2010-04-20T23:59:59.000Z

354

Molecular dynamics simulation of hydration in myoglobin  

SciTech Connect

This study was carried out to evaluate the stability of the 89 bound water molecules that were observed in the neutron diffraction study of CO myoglobin. The myoglobin structure derived from the neutron analysis was used as the starting point in the molecular dynamics simulation using the software package CHARMM. After salvation of the protein, energy minimization and equilibration of the system, 50 pico seconds of Newtonian dynamics was performed. This data showed that only 4 water molecules are continously bound during the length of this simulation while the other solvent molecules exhibit considerable mobility and are breaking and reforming hydrogen bonds with the protein. At any instant during the simulation, 73 of the hydration sites observed in the neutron structure are occupied by water.

Gu, Wei [New Mexico Univ., Albuquerque, NM (United States). Dept. of Biochemistry; Schoenborn, B.P. [Los Alamos National Lab., NM (United States)

1995-09-01T23:59:59.000Z

355

Molecular absorption in transition region spectral lines  

E-Print Network (OSTI)

Aims: We present observations from the Interface Region Imaging Spectrograph (IRIS) of absorption features from a multitude of cool atomic and molecular lines within the profiles of Si IV transition region lines. Many of these spectral lines have not previously been detected in solar spectra. Methods: We examined spectra taken from deep exposures of plage on 12 October 2013. We observed unique absorption spectra over a magnetic element which is bright in transition region line emission and the ultraviolet continuum. We compared the absorption spectra with emission spectra that is likely related to fluorescence. Results: The absorption features require a population of sub-5000 K plasma to exist above the transition region. This peculiar stratification is an extreme deviation from the canonical structure of the chromosphere-corona boundary . The cool material is not associated with a filament or discernible coronal rain. This suggests that molecules may form in the upper solar atmosphere on small spatial scales...

Schmit, Donald; Ayres, Thomas; Peter, Hardi; Curdt, Werner; Jaeggli, Sarah

2014-01-01T23:59:59.000Z

356

Nanoparticle coalescence and sintering: molecular dynamics simulation  

Science Journals Connector (OSTI)

Molecular Dynamics (MD) simulations are employed to better understand coalescence and sintering processes of gold nanoparticles. During coalescence in the liquid phase, the initial neck growth can be well described by the viscous flow model. With initial temperature right below the single particle melting temperature, the initial neck growth is controlled by viscous flow at first and then, by grain boundary diffusion. At initial temperatures well below melting, the sintering process occurs very rapidly, which may be attributed to a formation of liquid-like neck regions. The sintering of two free Au nanoparticles irradiated by a femtosecond laser pulse is also simulated by combining the two-temperature and MD models. It is shown that by increasing laser input energy, nanoparticles can be melted forming a single larger nanoparticle. The effects of multinanoparticle melting, solidification and sintering are also investigated.

N. Wang; S.I. Rokhlin; D.F. Farson

2007-01-01T23:59:59.000Z

357

Inelastic neutron scattering from confined molecular oxygen  

Science Journals Connector (OSTI)

Inelastic neutron-scattering measurements were carried out on condensed bulk and confined molecular oxygen. The phase transitions of the oxygen confined in cylindrical pores with diameter of ?94? are suppressed below their bulk temperatures or in the case of the lowest-temperature transition to the ? phase are suppressed entirely. This last observation is possibly due to the low latent heat of transition for this transition. Both elastic and inelastic neutron-scattering data indicate a mixing of oxygen crystal phases upon confinement. Magnetic ordering fluctuations in the ? phase are found to have similar energy-dependent profiles for confined and bulk excitations showing that the magnetic correlation function decay is unaffected by the finite crystal size in confinement.

Duncan Kilburn; Paul E. Sokol; Craig M. Brown

2008-12-29T23:59:59.000Z

358

NONIDEAL MAGNETOHYDRODYNAMIC TURBULENT DECAY IN MOLECULAR CLOUDS  

SciTech Connect

It is well known that nonideal magnetohydrodynamic (MHD) effects are important in the dynamics of molecular clouds: both ambipolar diffusion and possibly the Hall effect have been identified as significant. We present the results of a suite of simulations with a resolution of 512{sup 3} of turbulent decay in molecular clouds, incorporating a simplified form of both ambipolar diffusion and the Hall effect simultaneously. The initial velocity field in the turbulence is varied from being super-Alfvenic and hypersonic, through to trans-Alfvenic but still supersonic. We find that ambipolar diffusion increases the rate of decay of the turbulence increasing the decay from t {sup -1.25} to t {sup -1.4}. The Hall effect has virtually no impact in this regard. The power spectra of density, velocity, and the magnetic field are all affected by the nonideal terms, being steepened significantly when compared with ideal MHD turbulence with exponents. The density power-spectra components change from {approx}1.4 to {approx}2.1 for the ideal and nonideal simulations respectively, and power spectra of the other variables all show similar modifications when nonideal effects are considered. Again, the dominant source of these changes is ambipolar diffusion rather than the Hall effect. There is also a decoupling between the velocity field and the magnetic field at short length scales. The Hall effect leads to enhanced magnetic reconnection, and hence less power, at short length scales. The dependence of the velocity dispersion on the characteristic length scale is studied and found not to be power law in nature.

Downes, T. P. [School of Cosmic Physics, Dublin Institute for Advanced Studies, 31 Fitzwilliam Place, Dublin 2 (Ireland); O'Sullivan, S. [National Centre for Plasma Science and Technology, Dublin City University, Glasnevin, Dublin 9 (Ireland)], E-mail: turlough.downes@dcu.ie

2009-08-20T23:59:59.000Z

359

Molecular Dynamics Simulations from SNL's Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)  

DOE Data Explorer (OSTI)

LAMMPS (http://lammps.sandia.gov/index.html) stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a code that can be used to model atoms or, as the LAMMPS website says, as a parallel particle simulator at the atomic, meso, or continuum scale. This Sandia-based website provides a long list of animations from large simulations. These were created using different visualization packages to read LAMMPS output, and each one provides the name of the PI and a brief description of the work done or visualization package used. See also the static images produced from simulations at http://lammps.sandia.gov/pictures.html The foundation paper for LAMMPS is: S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995), but the website also lists other papers describing contributions to LAMMPS over the years.

Plimpton, Steve; Thompson, Aidan; Crozier, Paul

360

Molecular CP-violating magnetic moment Andrei Derevianko1  

E-Print Network (OSTI)

Molecular CP-violating magnetic moment Andrei Derevianko1 and M. G. Kozlov2 1 Department of Physics Received 26 April 2005; published 6 October 2005 A concept of CP-violating T,P-odd permanent molecular magnetic moments CP is introduced. We relate the moments to the electric dipole moment of electron e

Kozlov, Mikhail G

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


361

Development of a Molecular Assay for Rapid Screening of  

E-Print Network (OSTI)

Development of a Molecular Assay for Rapid Screening of Chemopreventive Compounds Targeting Nrf2 Zhaohui Wang, Vinay Gidwani, Zheng Sun, Donna D. Zhang, and Pak Kin Wong* University of Arizona, Tucson, AZ Emerging molecular studies have shown that the transcription factor NF-E2-related factor (Nrf2

Wong, Pak Kin

362

Molecular Design Using Quantum Chemical Calculations for Property Estimation  

E-Print Network (OSTI)

techniques for molecular design. A simple hydrofluorocarbon refrigerant design example and a solvent design level information about any system can be predicted (e.g., molecular energies, electronic charge as the target property, motivated by an interest in chemically stable hydrofluorocarbon refrigerants. The second

Maranas, Costas

363

Molecular Photodynamics in Rare Gas Solids V. A. Apkarian*  

E-Print Network (OSTI)

Molecular Photodynamics in Rare Gas Solids V. A. Apkarian* Department of Chemistry, University Processes 1490 III. Sample Preparation and Morphology 1492 IV. Photon-Induced Dissociation 1493 V. Perfect I. Introduction A molecular level understanding of dynamics in condensed media is one of the current

Apkarian, V. Ara

364

New Approaches to Sepsis: Molecular Diagnostics and Biomarkers  

Science Journals Connector (OSTI)

...sepsis research and management. Among biomarkers...Other possible new approaches consist of molecular...and therapeutic approaches to sepsis. His...National Academy of Sciences Leopoldina in 2011...sepsis research and management. Among biomarkers...Other possible new approaches consist of molecular...

Konrad Reinhart; Michael Bauer; Niels C. Riedemann; Christiane S. Hartog

2012-10-01T23:59:59.000Z

365

Molecular Gas Reservoir in low-z Powerful Radio Galaxies  

E-Print Network (OSTI)

We report a survey for molecular gas in 3C radio galaxies at redshifts z gas masses in the range 10^7--10^9 Msun. The remainder had typical upper limits in molecular gas masses of ~10^8 Msun.

Jeremy Lim; Stephane Leon; Francoise Combes; Dinh-V-Trung

2002-11-13T23:59:59.000Z

366

Molecular Lines as Diagnostics of Solar and Stellar Magnetic Fields  

E-Print Network (OSTI)

Molecular Lines as Diagnostics of Solar and Stellar Magnetic Fields S.V. Berdyugina1, S.K. Solanki2 of different OH lines are reproduced without invoking any free parameters, except the magnetic field strength to significant improvements in the deduced magnetic field vector. Here we investigate how molecular lines can

Berdyugina, Svetlana

367

Dynamic Load Balancing for the Distributed Mining of Molecular Structures  

E-Print Network (OSTI)

Dynamic Load Balancing for the Distributed Mining of Molecular Structures Giuseppe Di Fatta, Member the data mining community, where algorithms to find frequent graphs have received increasing attention over a distributed approach to the frequent subgraph mining problem to discover interesting patterns in molecular

Berthold, Michael R.

368

Large Scale Mining of Molecular Fragments with Wildcards  

E-Print Network (OSTI)

Large Scale Mining of Molecular Fragments with Wildcards Heiko Hofer1 , Christian Borgelt2 a novel molecule will be active or inactive, so that future chemical tests can be focused on the most molecular fragments to discriminate between active and inactive molecules. In this paper we present two

Borgelt, Christian

369

Electrical Contacts to Molecular Layers by Nanotransfer Printing  

E-Print Network (OSTI)

Electrical Contacts to Molecular Layers by Nanotransfer Printing Yueh-Lin Loo, David V. Lang, John of electrical contact. Results show that the nTP method produces superior devices in which the electrical for making electrical contacts in molecular electronics. Organic molecules whose electronic properties can

Rogers, John A.

370

ChargeTransfer EAM Studies of Kinesin Molecular Motor  

E-Print Network (OSTI)

ChargeTransfer EAM Studies of Kinesin Molecular Motor Protein Mechanochemistry Vijay species. As a first step toward simulating the catalytic core of the molecular motor protein kinesin and dynamical studies of liquid water [5]. This research has the longterm goal of enabling a detailed

Maccabe, Barney

371

Molecular surgical synthesis of H2@C60: recollections  

Science Journals Connector (OSTI)

...surgery|molecular hydrogen|endohedral fullerene...containing molecular hydrogen, H2@C60, made by...methodology for the production of endohedral fullerene...hard-to-control physical methods such as arc discharge...even for a pressurized hydrogen molecule to go through...

2013-01-01T23:59:59.000Z

372

Molecular Scale Assessment of Methylarsenic Sorption on Aluminum  

E-Print Network (OSTI)

Molecular Scale Assessment of Methylarsenic Sorption on Aluminum Oxide M A S A Y U K I S H I M I Z to agriculture fields and the toxicity of MMA and DMA, the sorption of methylated As to soil constituents macroscopic batch sorption kinetics and molecular scale extended X-ray absorption fine structure (EXAFS

Sparks, Donald L.

373

Quantitative Spreading Kinetics of a Three Molecular Layer Liquid Patch  

Science Journals Connector (OSTI)

Quantitative Spreading Kinetics of a Three Molecular Layer Liquid Patch ... The late stage kinetics of the spreading of a smectic nanodrop on a solid surface was investigated by direct and real time imaging of a three molecular layer patch using the SEEC microscopy. ... (15) At some stage of the spreading kinetics, the structure reduces to a single bilayer patch lying on the surface monolayer. ...

Olivier Noel; Jean-Luc Buraud; Laurent Berger; Dominique Ausserre?

2010-03-19T23:59:59.000Z

374

Electrochemical treatment of human waste coupled with molecular hydrogen production  

E-Print Network (OSTI)

in a hydrogen fuel cell. Herein, we report on the efficacy of a laboratory-scale wastewater electrolysis cell an electrolysis cell for on-site wastewater treatment coupled with molecular hydrogen production for useElectrochemical treatment of human waste coupled with molecular hydrogen production Kangwoo Cho

Heaton, Thomas H.

375

Reconstructing web evolution and spider diversification in the molecular era  

E-Print Network (OSTI)

Reconstructing web evolution and spider diversification in the molecular era Todd A. Blackledgea,1- catching webs. Here, we construct a broad higher-level phylogeny of spiders combining molecular data that the spider orb web evolved only once. We then examine spider diversification in relation to different web

Mathis, Wayne N.

376

H I Self Absorption Toward Molecular Clouds: Theoretical Models  

E-Print Network (OSTI)

information and available data, visit the GRS web page at www.bu.eduwww.bu.edu/G/GRSRS References chemistry deep inside the molecular clouds. We study H I self- absorption toward molecular clouds is dominated by cold atomic hydrogen formed by cosmic ray chemistry deep in the interiors of clouds. If all

377

Book review Molecular to Global Photosynthesis. Edited by  

E-Print Network (OSTI)

Book review Molecular to Global Photosynthesis. Edited by Mary D. Archer and James Barber. Imperial and other energy sources. This book presents a `classic', view of photosynthesis, with a heavy slant for information on the genetics or molecular biology of photosynthesis; it is rather a concentrated, comprehensive

Govindjee "Gov"

378

The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations  

SciTech Connect

Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of the simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.

Pan, Jianjun [University of South Florida, Tampa (USF)] [University of South Florida, Tampa (USF); Cheng, Xiaolin [ORNL] [ORNL; Monticelli, Luca [Institut National de la Sant et de la Recherche Mdicale (INSERM) and INTS, France] [Institut National de la Sant et de la Recherche Mdicale (INSERM) and INTS, France; Heberle, Frederick A [ORNL] [ORNL; Kucerka, Norbert [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,] [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,; Tieleman, D. Peter [University of Calgary, ALberta, Canada] [University of Calgary, ALberta, Canada; Katsaras, John [ORNL] [ORNL

2014-01-01T23:59:59.000Z

379

Probing Core-Hole Localization in Molecular Nitrogen  

NLE Websites -- All DOE Office Websites (Extended Search)

Probing Core-Hole Localization in Molecular Nitrogen Print Probing Core-Hole Localization in Molecular Nitrogen Print The behavior of the core hole created in molecular x-ray photoemission experiments has provided molecular scientists with a valuable window through which to probe the electronic structure and dynamics of molecules. But the answer to one fundamental quantum question-whether the core hole is localized or delocalized-has remained elusive for diatomic molecules in which both atoms are the same element. An international team of scientists from the University of Frankfurt in Germany, Berkeley Lab, Kansas State University, and Auburn University has now resolved the issue with an appropriate twist of quantum fuzziness. By means of coincident detection of the photoelectron ejected from molecular nitrogen and the Auger electron emitted femtoseconds later, the team found that how the measurements are done determines which description-localized or delocalized-is valid.

380

Probing Core-Hole Localization in Molecular Nitrogen  

NLE Websites -- All DOE Office Websites (Extended Search)

Probing Core-Hole Localization in Molecular Nitrogen Print Probing Core-Hole Localization in Molecular Nitrogen Print The behavior of the core hole created in molecular x-ray photoemission experiments has provided molecular scientists with a valuable window through which to probe the electronic structure and dynamics of molecules. But the answer to one fundamental quantum question-whether the core hole is localized or delocalized-has remained elusive for diatomic molecules in which both atoms are the same element. An international team of scientists from the University of Frankfurt in Germany, Berkeley Lab, Kansas State University, and Auburn University has now resolved the issue with an appropriate twist of quantum fuzziness. By means of coincident detection of the photoelectron ejected from molecular nitrogen and the Auger electron emitted femtoseconds later, the team found that how the measurements are done determines which description-localized or delocalized-is valid.

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


381

Transport and Self-Assembly in Molecular Nanosystems  

NLE Websites -- All DOE Office Websites (Extended Search)

Transport and Transport and Self-Assembly in Molecular Nanosystems Transport and Self-Assembly in Molecular Nanosystems Key Challenges: Use classical molecular dynamics and coarse grain molecular dynamics to enable "bottom-up" material design of a wide variety of nanostructures possessing a wealth of unique properties. The goal is to guide and inform synthetic investigations and understand molecular and electronic transport, self-assembly, catalysis, and other phenomena. Ab-initio electronic structure and quantum transport methods are also used. The modeling often involves large systems (500,000 atoms) and cooperative use of several codes such as Gaussian and NAMD. Free-energy calculations typically require good ensemble averaging and therefore, must be performed

382

10/13/08 DSE/BMB AY08/09 Biochemistry and Molecular Biology  

E-Print Network (OSTI)

10/13/08 DSE/BMB AY08/09 Biochemistry and Molecular Biology Division of Environmental-2009 Degree: Biochemistry and Molecular Biology ­ Master of Science ­ Nonthesis...........................2 Track: Biochemistry and Molecular Biology

Chapman, Michael S.

383

12/21/09 DSE/BMB AY09/10 Biochemistry and Molecular Biology  

E-Print Network (OSTI)

12/21/09 DSE/BMB AY09/10 Biochemistry and Molecular Biology Division of Environmental and Molecular Biology ­ Master of Science ­ Nonthesis ............................2 Track: Biochemistry and Molecular Biology.................................................................................2 Degree

Chapman, Michael S.

384

Molecular Outflows from Young Stellar Objects  

E-Print Network (OSTI)

We review some aspects of the bipolar molecular outflow phenomenon. In particular, we compare the morphological properties, energetics and velocity structures of outflows from high and low-mass protostars and investigate to what extent a common source model can explain outflows from sources of very different luminosities. Many flow properties, in particular the CO spatial and velocity structure, are broadly similar across the entire luminosity range, although the evidence for jet-entrainment is still less clear cut in massive flows than in low-mass systems. We use the correlation of flow momentum deposition rate with source luminosity to estimate the ratio f of mass ejection to mass accretion rate. From this analysis, it appears that a common driving mechanism could operate across the entire luminosity range. However, we stress that for the high-mass YSOs, the detailed physics of this mechanism and how the ejected wind/jet entrains ambient material remain to be addressed. We also briefly consider the alternative possibility that high-mass outflows can be explained by the recently proposed circulation models, and discuss several shortcomings of those models. Finally, we survey the current evidence on the nature of the shocks driven by YSOs during their pre-main-sequence evolution.

John Richer; Debra Shepherd; Sylvie Cabrit; Rafael Bachiller; Ed Churchwell

1999-04-08T23:59:59.000Z

385

2010 Atomic & Molecular Interactions Gordon Research Conference  

SciTech Connect

The Atomic and Molecular Interactions Gordon Conferences is justifiably recognized for its broad scope, touching on areas ranging from fundamental gas phase and gas-condensed matter collision dynamics, to laser-molecule interactions, photophysics, and unimolecular decay processes. The meeting has traditionally involved scientists engaged in fundamental research in gas and condensed phases and those who apply these concepts to systems of practical chemical and physical interest. A key tradition in this meeting is the strong mixing of theory and experiment throughout. The program for 2010 conference continues these traditions. At the 2010 AMI GRC, there will be talks in 5 broadly defined and partially overlapping areas of intermolecular interactions and chemical dynamics: (1) Photoionization and Photoelectron Dynamics; (2) Quantum Control and Molecules in Strong Fields; (3) Photochemical Dynamics; (4) Complex Molecules and Condensed Phases; and (5) Clusters and Reaction Dynamics. These areas encompass many of the most productive and exciting areas of chemical physics, including both reactive and nonreactive processes, intermolecular and intramolecular energy transfer, and photodissociation and unimolecular processes. Gas phase dynamics, van der Waals and cluster studies, laser-matter interactions and multiple potential energy surface phenomena will all be discussed.

Todd Martinez

2010-07-23T23:59:59.000Z

386

Molecular beam studies of reaction dynamics  

SciTech Connect

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.

Lee, Y.T. [Lawrence Berkeley Laboratory, CA (United States)

1993-12-01T23:59:59.000Z

387

Molecular beam studies of reaction dynamics  

SciTech Connect

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.

Lee, Yuan T.

1991-03-01T23:59:59.000Z

388

'Complete' measurement of molecular Coulomb-explosions  

SciTech Connect

The multiple ionization and fragmentation of small molecules, e.g. H2, D2, H2O, and CF4, by fast H{sup +}, He{sup +}, and highly charged O{sup q+}-ions was studied utilizing a position- and time-sensitive multi-particle detector. The coincident measurement of the momenta of correlated fragment-ions yields a kinematically complete image of the molecular break-up process. Thereby, apart from relative cross-sections for specific reaction channels, the fragmentation energy as well as angular correlations can be derived for each individual event. Of special interest are 'Coulomb-explosion' processes like H2{yields}H{sup +}+H{sup +} or H2O{yields}H{sup +}+H{sup +}+O{sup n+}. Whereas the H2 and D2 data are in good agreement with a pure Coulomb-explosion model, this model is insufficient to explain the detailed behaviour of more complex systems. In case of H2O better agreement is achieved with ab initio MCSCF-calculations of the intermediate H2O{sup (n+2)+} parent-ion.

Werner, U.; Lutz, H. O. [Fakultaet fuer Physik, Universitaet Bielefeld, Universitaetsstrasse 25, D-33615 Bielefeld (Germany)

1996-02-25T23:59:59.000Z

389

Cluster Formation in Contracting Molecular Clouds  

E-Print Network (OSTI)

We explore, through a simplified, semi-analytic model, the formation of dense clusters containing massive stars. The parent cloud spawning the cluster is represented as an isothermal sphere. This sphere is in near force balance between self-gravity and turbulent pressure. Self-gravity, mediated by turbulent dissipation, drives slow contraction of the cloud, eventually leading to a sharp central spike in density and the onset of dynamical instability. We suggest that, in a real cloud, this transition marks the late and rapid production of massive stars. We also offer an empirical prescription, akin to the Schmidt law, for low-mass star formation in our contracting cloud. Applying this prescription to the Orion Nebula Cluster, we are able to reproduce the accelerating star formation previously inferred from the distribution of member stars in the HR diagram. The cloud turns about 10 percent of its mass into low-mass stars before becoming dynamically unstable. Over a cloud free-fall time, this figure drops to 1 percent, consistent with the overall star formation efficiency of molecular clouds in the Galaxy.

Eric Huff; Steven Stahler

2007-08-07T23:59:59.000Z

390

2010 Plant Molecular Biology Gordon Research Conference  

SciTech Connect

The Plant Molecular Biology Conference has traditionally covered a breadth of exciting topics and the 2010 conference will continue in that tradition. Emerging concerns about food security have inspired a program with three main themes: (1) genomics, natural variation and breeding to understand adaptation and crop improvement, (2) hormonal cross talk, and (3) plant/microbe interactions. There are also sessions on epigenetics and proteomics/metabolomics. Thus this conference will bring together a range of disciplines, will foster the exchange of ideas and enable participants to learn of the latest developments and ideas in diverse areas of plant biology. The conference provides an excellent opportunity for individuals to discuss their research because additional speakers in each session will be selected from submitted abstracts. There will also be a poster session each day for a two-hour period prior to dinner. In particular, this conference plays a key role in enabling students and postdocs (the next generation of research leaders) to mingle with pioneers in multiple areas of plant science.

Michael Sussman

2010-07-23T23:59:59.000Z

391

Engineering Molecular Transformations for Sustainable Energy Conversion  

SciTech Connect

Future strategies for sustainable energy production will undoubtedly require processes and materials that can efficiently convert renewable resources into fuels. Natures enzymes can exquisitely integrate highly active catalytic centers within flexible environments that can adaptively guide reactants to products with very high activities and selectivities. They are limited, however, by their stability and ability to integrate into large scale production processes. The design of more robust heterogeneous catalytic materials that mimic the performance of enzymes, however, has been hindered by our limited understanding of how such transformations proceed. The tremendous advances in ab initio quantum mechanical methods, atomistic simulations, and high performance computing that have occurred over the past two decades, however, provide unprecedented ability to track molecular transformations and how they proceed at specific sites and within particular environments. This information together with the advances in in situ spectroscopic methods that follow such transformations can begin to enable the design of atomic surface ensembles and nanoscale reaction environments. This paper provides the authors perspective on how theory and simulation can be used to move from current onedimensional design efforts based on catalytic descriptors to the design of two-dimensional surfaces, threedimensional reaction environments, and proton-coupled electron transfer systems that mimic enzymes in the transformation of molecules.

Neurock, Matthew

2010-12-03T23:59:59.000Z

392

Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations  

E-Print Network (OSTI)

Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations J 2004) An ad hoc thermostating procedure that couples a molecular dynamics (MD) simulation

Brenner, Donald W.

393

E-Print Network 3.0 - aflp molecular markers Sample Search Results  

NLE Websites -- All DOE Office Websites (Extended Search)

Plant Molecular Biology... . A high resolution map of the R1 locus on chromosome V of potato based on RFLP and AFLP markers. Molecular... cremnophylax var. ... Source: Fetzner...

394

Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics...  

NLE Websites -- All DOE Office Websites (Extended Search)

Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Flourescence Studies. Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics...

395

Soft X-Ray Microscopy and Spectroscopy at the Molecular Environmental...  

NLE Websites -- All DOE Office Websites (Extended Search)

Soft X-Ray Microscopy and Spectroscopy at the Molecular Environmental Science Beamline at the Advanced Light Source. Soft X-Ray Microscopy and Spectroscopy at the Molecular...

396

Ultrafast molecular imaging by laser-induced electron diffraction  

SciTech Connect

We address the feasibility of imaging geometric and orbital structures of a polyatomic molecule on an attosecond time scale using the laser-induced electron diffraction (LIED) technique. We present numerical results for the highest molecular orbitals of the CO{sub 2} molecule excited by a near-infrared few-cycle laser pulse. The molecular geometry (bond lengths) is determined within 3% of accuracy from a diffraction pattern which also reflects the nodal properties of the initial molecular orbital. Robustness of the structure determination is discussed with respect to vibrational and rotational motions with a complete interpretation of the laser-induced mechanisms.

Peters, M. [Universite Paris-Sud, Institut des Sciences Moleculaires d'Orsay (CNRS), F-91405 Orsay (France); Departement de Chimie, Universite Laval, Quebec, Quebec G1K 7P4 (Canada); Nguyen-Dang, T. T. [Departement de Chimie, Universite Laval, Quebec, Quebec G1K 7P4 (Canada); Cornaggia, C. [CEA IRAMIS, SPAM, Saclay, Batiment 522, F-91191 Gif-sur-Yvette (France); Saugout, S.; Charron, E.; Keller, A.; Atabek, O. [Universite Paris-Sud, Institut des Sciences Moleculaires d'Orsay (CNRS), F-91405 Orsay (France)

2011-05-15T23:59:59.000Z

397

Molecular Correlation Functions for Uniaxial Ellipsoids in the Isotropic State  

E-Print Network (OSTI)

We perform event-driven molecular dynamics simulations of a system composed by uniaxial hard ellipsoids for different values of the aspect-ratio and packing fraction . We compare the molecular orientational-dependent structure factors previously calculated within the Percus-Yevick approximation with the numerical results. The agreement between theoretical and numerical results is rather satisfactory. We also show that, for specific orientational quantities, the molecular structure factors are sensitive to the particle shape and can be used to distinguish prolate from oblate ellipsoids. A first-order theoretical expansion around the spherical shape and a geometrical analysis of the configurations confirms and explains such an observation.

Cristiano De Michele; Antonio Scala; Rolf Schilling; Francesco Sciortino

2005-11-04T23:59:59.000Z

398

Structures, Molecular Descriptors, Model Development and Biopharmaceutical Property Estimation  

E-Print Network (OSTI)

INPUT Predictor: molecular descriptors ? 1D (molecular formula is sufficient) ? 16 (MWt, N_Atoms, N_Halogen, M_NO, ...) ? 2D (connectivity table required) ? 206 (N_FrRotB, PriAmine, HBD, ?0...) ? 3D (Cartesian atom coordinates required) ? 24 (RgGrav, PolASA... Press; 1999. ADMET Predictor?Descriptors Classified by Chemistry GPEN Kansas 2006 ? Hydrogen Bonding ? 14 (HBA, HBD, HBAch, IHB, ...) ? Molecular Size and Shape (3D) ? 14 (RgGrav, DStokes, TotASA, MIRxx, ...) ? Solvation Effects (3D) ? 8 (PolASA, Solv...

Bolger, Michael

2006-10-26T23:59:59.000Z

399

Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions  

E-Print Network (OSTI)

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold Lithium or Rubidium atom and a Strontium ion are discussed, as well as the formation of stable molecular ions.

Mireille Aymar; Romain Gurout; Olivier Dulieu

2011-02-24T23:59:59.000Z

400

Structure of the alkali-metal-atom + strontium molecular ions: Towards photoassociation and formation of cold molecular ions  

SciTech Connect

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold lithium or rubidium atom and a strontium ion are discussed, as well as the formation of stable molecular ions.

Aymar, M.; Dulieu, O. [Laboratoire Aime Cotton, CNRS, UPR3321, Ba circumflex t. 505, Univ Paris-Sud, 91405 Orsay Cedex (France); Guerout, R. [Laboratoire Kastler-Brossel, CNRS, ENS, Univ Pierre et Marie Curie case 74, Campus Jussieu, F-75252 Paris Cedex 05 (France)

2011-08-14T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


401

Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions  

E-Print Network (OSTI)

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold Lithium or Rubidium atom and a Strontium ion are discussed, as well as the formation of stable molecular ions.

Aymar, Mireille; Dulieu, Olivier

2011-01-01T23:59:59.000Z

402

Radioprotectors and Tumors: Molecular Studies in Mice  

SciTech Connect

This proposal investigated effects of radiation using a set of archival tissues. Main interests of this proposal were to investigate effects of irradiation alone or in the presence or radioprotectors; to investigate these effects on different tissues; and to use/develop molecular biology techniques that would be suitable for work with archived tissues. This work resulted in several manuscripts published or in preparation. Approach for evaluation of gene copy numbers by quantitative real time PCR has been developed and we are striving to establish methods to utilize Q-RT-PCR data to evaluate genomic instability caused by irradiation(s) and accompanying treatments. References: 1. Paunesku D, Paunesku T, Wahl A, Kataoka Y, Murley J, Grdina DJ, Woloschak GE. Incidence of tissue toxicities in gamma ray and fission neutron-exposed mice treated with Amifostine. Int J Radiat Biol. 2008, 84(8):623-34. PMID: 18661379, http://informahealthcare.com/doi/full/10.1080/09553000802241762?cookieSet=1 2. Wang Q, Paunesku T and Woloschak GE. Tissue and data archives from irradiation experiments conducted at Argonne National Laboratory over a period of four decades, in press in Radiation and Environmental Biophysics. 3. Alcantara M, Paunesku D, Rademaker A, Paunesku T and Woloschak GE. A RETROSPECTIVE ANALYSIS OF TISSUE TOXICITIES IN B6CF1 MICE IRRADIATED WITH FISSION NEUTRONS OR COBALT 60 GAMMA RAYS: Gender modulates accumulation of tissue toxicities caused by low dose rate fractionated irradiation; in preparation; this document has been uploaded as STI product 4. Wang Q, Paunesku T Wanzer B and Woloschak GE. Mitochondrial gene copy number differences in different tissues of irradiated and control mice with lymphoid cancers; in preparation 5. Wang Q, Raha, S, Paunesku T and Woloschak GE. Evaluation of gene copy number differences in different tissues of irradiated and control mice; in preparation

Gayle Woloschak, David Grdina

2010-03-10T23:59:59.000Z

403

Effect of Intra-molecular Disorder and Inter-molecular Electronic Interactions on the Electronic Structure of Poly-p-Phenylene Vinylene (PPV)  

E-Print Network (OSTI)

We investigate the role of intra-molecular conformational disorder and inter-molecular electronic interactions on the electronic structure of disorder clusters of poly-p-phenylene vinylene (PPV) oligomers. Classical molecular dynamics is used to determine probable molecular geometries, and first-principle density functional theory (DFT) calculations are used to determine electronic structure. Intra-molecular and inter-molecular effects are disentangled by contrasting results for densely packed oligomer clusters with those for ensembles of isolated oligomers with the same intra-molecular geometries. We find that electron trap states are induced primarily by intra-molecular configuration disorder, while the hole trap states are generated primarily from inter-molecular electronic interactions.

Ping Yang; Enrique R. Batista; Sergei Tretiak; Avadh Saxena; Richard L. Martin; D. L. Smith

2007-07-13T23:59:59.000Z

404

Solar water splitting in a molecular photoelectrochemical cell  

Science Journals Connector (OSTI)

Solar water splitting in a molecular photoelectrochemical...Artificial photosynthesis and the production of solar fuels could be a key element in a future...solution to the energy storage problem in solar energy conversion. We describe a hybrid...

Leila Alibabaei; M. Kyle Brennaman; Michael R. Norris; Ber Kalanyan; Wenjing Song; Mark D. Losego; Javier J. Concepcion; Robert A. Binstead; Gregory N. Parsons; Thomas J. Meyer

2013-01-01T23:59:59.000Z

405

Study of Porous Adsorbents for Carbon Capture via Molecular Simulation  

E-Print Network (OSTI)

1.5 Porous adsorbents . . . . . . . 2 Evaluating mixtureStudy of Porous Adsorbents for Carbon Capture via MolecularFall 2012 Study of Porous Adsorbents for Carbon Capture via

Swisher, Joseph Andrew

2012-01-01T23:59:59.000Z

406

Electronic structure and transport in molecular and nanoscale electronics  

E-Print Network (OSTI)

Two approaches based on first-principles method are developed to qualitatively and quantitatively study electronic structure and phase-coherent transport in molecular and nanoscale electronics, where both quantum mechanical ...

Qian, Xiaofeng

2008-01-01T23:59:59.000Z

407

Molecular Structures of Polymer/Sulfur Composites for Lithium...  

NLE Websites -- All DOE Office Websites (Extended Search)

Structures of PolymerSulfur Composites for Lithium-Sulfur Batteries with Long Cycle Life. Molecular Structures of PolymerSulfur Composites for Lithium-Sulfur Batteries with Long...

408

The Molecular Ingenuity of a Unique Fish Scale  

NLE Websites -- All DOE Office Websites (Extended Search)

The Molecular Ingenuity of a Unique Fish Scale Print Arapaima gigas, a freshwater fish found in the Amazon Basin, has a remarkable ability to resist predation by piranhas through...

409

Silsesquioxanes as molecular analogues of single-site heterogeneous catalysts  

Science Journals Connector (OSTI)

...and characterization of norbornylsilasesquioxanes. Appl. Organomet. Chem 6, 253-260. 10.1002/aoc.590060302 ( doi:10.1002/aoc.590060302 ) Herrmann, W. , R. Anwander, V. Dufaud, and W. Scherer 1994 Molecular siloxane complexes...

2012-01-01T23:59:59.000Z

410

Social molecular pathways and the evolution of bee societies  

Science Journals Connector (OSTI)

...molecular terms. We review ground plan and genetic...contexts, and review plasticity in...core set of regulatory genes has led...syndrome. A review. Behav. Ecol...Reproductive ground plan may mediate...from solitary regulatory networks: a...

2011-01-01T23:59:59.000Z

411

Low-molecular-mass asphaltene compounds from Usa heavy oil  

Science Journals Connector (OSTI)

By the extraction, adsorption chromatography, it has been shown that asphaltene macromolecules from Usa crude oil contain compounds with a relatively low molecular mass represented by normal and branched alkan...

V. P. Sergun; E. Yu. Kovalenko; T. A. Sagachenko; R. S. Min

2014-03-01T23:59:59.000Z

412

Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene  

E-Print Network (OSTI)

Using a realistic united-atom force field, molecular dynamics simulations were performed to study homogeneous nucleation of the crystal phase at about 30% supercooling from the melts of n-pentacontahectane (C150) and a ...

Yi, Peng

413

Trends and inferred emissions of atmospheric high molecular weight perfluorocarbons  

E-Print Network (OSTI)

Atmospheric observations and atmospheric observation-based global emission estimates are presented for the five high molecular weight perfluorocarbons (PFCs): decafluorobutane (C 4 F 1 0 ), dodecafluoropentane (C5 F1 2 ), ...

Ivy, Diane Jean

2012-01-01T23:59:59.000Z

414

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

NLE Websites -- All DOE Office Websites (Extended Search)

to be the rider than the spectator. For those studying the intimacies of the quantum world at the molecular level, some of the same spirit applies: it's much better to be in the...

415

MATERIALS AND MOLECULAR RESEARCH DIVISION. ANNUAL REPORT 1981  

E-Print Network (OSTI)

which originate from coal ash, on the corrosion process. Theit has not been found in coal ash, a question arises aboutcoal tar i n a diverse molecular-weight range. The presence of entrained ash

Authors, Various

2010-01-01T23:59:59.000Z

416

Photoswitchable Molecular Rings for Solar-Thermal Energy Storage  

Science Journals Connector (OSTI)

Photoswitchable Molecular Rings for Solar-Thermal Energy Storage ... Ground-state energy barriers along the NN torsional coordinates were also computed, along with excitation energies and intensities for the species that can contribute to the photostationary state. ...

E. Durgun; Jeffrey C. Grossman

2013-03-04T23:59:59.000Z

417

Molecular Cell AKAP-Lbc Mobilizes a Cardiac  

E-Print Network (OSTI)

Michael R. Bristow,3 Maya T. Kunkel,4 Alexandra C. Newton,4 Lorene K. Langeberg,1 and John D. Scott1,5,* 1 organization of the sarcomere (Frey and Olson, 2003). At the molecular level, hypertrophic signals

Scott, John D.

418

Structural models of bioactive glasses from molecular dynamics simulations  

Science Journals Connector (OSTI)

...to adsorb and dissociate a water molecule (Tilocca Cormack 2008...the available computational power steadily grows, it will become...surface of bioactive glasses: water adsorption and reactivity...soda-lime silicate glasses by Car-Parrinello molecular dynamics...

2009-01-01T23:59:59.000Z

419

Cellular/Molecular Properties of Synaptically Evoked Astrocyte Calcium Signal  

E-Print Network (OSTI)

Cellular/Molecular Properties of Synaptically Evoked Astrocyte Calcium Signal Reveal Synaptic. Key words: astrocytes; intracellular calcium; neurotransmitter release; glutamate; synaptic activity). In this loop of information exchange between astrocytes and neurons, the synaptic control of the astrocytic Ca2

Newman, Eric A.

420

A bibliography on computational molecular biology and genetics  

Science Journals Connector (OSTI)

The field of computational molecular biology and genetics is expanding at an enormous rate. Journals such as CABIOS and Nucleic Acids Research routinely publish articles on computational and mathematical aspects of biology. The purpose of this paper ...

Sarah Barron; Matthew Witten; Gongxian Liu

1992-06-01T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


421

Self-Assembly and Properties of Functionalized Molecular  

E-Print Network (OSTI)

Self-Assembly and Properties of Functionalized Molecular Prakash P. Neelakandan University architectures were synthesized and their photophysical and self-assembly properties studied. Preliminary results architectures were synthesized and their photophysical and self studied. Preliminary results indicate

Shyamasundar, R.K.

422

BE.410J Molecular, Cellular and Tissue Biomechanics, Spring 2003  

E-Print Network (OSTI)

This course develops and applies scaling laws and the methods of continuum mechanics to biomechanical phenomena over a range of length scales. Topics include: structure of tissues and the molecular basis for macroscopic ...

Kamm, Roger D.

423

Polymorphism control and the formation of organic molecular nanocrystals  

E-Print Network (OSTI)

The formation of organic molecular nanocrystals is a topic of great interest in the pharmaceutical industry because of the potential increase in dissolution rate and solubility of organic crystals below 1 ptm and their ...

Yang, Xiaochuan, Ph. D. Massachusetts Institute of Technology

2014-01-01T23:59:59.000Z

424

Fermionic Molecular Dynamics for nuclear dynamics and thermodynamics  

E-Print Network (OSTI)

A new Fermionic Molecular Dynamics (FMD) model based on a Skyrme functional is proposed in this paper. After introducing the basic formalism, some first applications to nuclear structure and nuclear thermodynamics are presented

K. H. O. Hasnaoui; Ph. Chomaz; F. Gulminelli

2008-12-02T23:59:59.000Z

425

Evaluation of a locus of azeotropes by molecular simulation  

SciTech Connect

The technique proposed here for the evaluation of azeotrope lines by molecular simulation builds on ideas used to devise the Gibbs-Duhem integration (GDI) technique for evaluating phase equilibria by molecular simulation. Beginning with a known azeotropic state point, the method integrates a differential equation for the locus of azeotropes with a single semigrand-ensemble molecular simulation performed at each integration state point. Unlike the standard GDI method, fluctuation quantities are needed to conduct the integration. Although these quantities are measured less precisely than simple ensemble averages, the integration is not adversely affected by this difficulty. The method is demonstrated by applying to three model Lennard-Hones binaries. Among these mixtures in one in which the molecular diameter o one species is varied along the azeotrope line. This application shows how details of the intermolecular interactions affect azeotropic behavior. Such an understanding might be useful in formulating additives to break an azeotrope.

Pandit, S.P.; Kofke, D.A.

1999-10-01T23:59:59.000Z

426

PNNL: Center for Molecular Electrocatalysis - Research: A Fast...  

NLE Websites -- All DOE Office Websites (Extended Search)

the fastest molecular electrocatalyst for oxidation of hydrogen. Oxidation of hydrogen in fuel cells is an efficient way to convert the chemical energy of an H-H bond into...

427

Molecular vibration-sensing component in Drosophila melanogaster olfaction  

E-Print Network (OSTI)

A common explanation of molecular recognition by the olfactory system posits that receptors recognize the structure or shape of the odorant molecule. We performed a rigorous test of shape recognition by replacing hydrogen ...

Mershin, Andreas

428

Molecular Dynamics Simulation Studies of Electrolytes andElectrolyte...  

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

Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. es058smith2010p.pdf More Documents & Publications Molecular dynamics simulation and ab intio...

429

Molecular Structure and Free Energy Landscape for Electron Transport...  

NLE Websites -- All DOE Office Websites (Extended Search)

Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF. Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome...

430

Synthetic zeolites and other microporous oxide molecular sieves  

Science Journals Connector (OSTI)

...molecular weight are gasoline, aviation jet...cracking (to make gasoline) (14), and...fraction, light straight-run naphtha, rich...reduction of lead in gasoline required increased...hydroisomerization of the light straight-run naphtha fraction mentioned...

John D. Sherman

1999-01-01T23:59:59.000Z

431

Controlled release of molecular components of dendrimer/bioactive complexes  

DOE Patents (OSTI)

A method for releasing molecules (guest molecules) from the matrix formed by the structure of another molecule (host molecule) in a controllable manner has been invented. This method has many applications in science and industry. In addition, applications based on such molecular systems may revolutionize significant areas of medicine, in particular the treatment of cancer and of viral infection. Similar effects can also be obtained by controlled fragmentation of a source molecule, where the molecular fragments form the active principle.

Segalman, Daniel J. (Albuquerque, NM); Wallace, J. Shield (Albuquerque, NM)

1998-01-01T23:59:59.000Z

432

Controlled release of molecular components of dendrimer/bioactive complexes  

DOE Patents (OSTI)

A method for releasing molecules (guest molecules) from the matrix formed by the structure of another molecule (host molecule) in a controllable manner has been invented. This method has many applications in science and industry. In addition, applications based on such molecular systems may revolutionize significant areas of medicine, in particular the treatment of cancer and of viral infection. Similar effects can also be obtained by controlled fragmentation of a source molecule, where the molecular fragments form the active principle. 13 figs.

Segalman, D.J.; Wallace, J.S.

1998-08-18T23:59:59.000Z

433

Renewal processes and fluctuation analysis of molecular motor stepping  

E-Print Network (OSTI)

We model the dynamics of a processive or rotary molecular motor using a renewal processes, in line with the work initiated by Svoboda, Mitra and Block. We apply a functional technique to compute different types of multiple-time correlation functions of the renewal process, which have applications to bead-assay experiments performed both with processive molecular motors, such as myosin V and kinesin, and rotary motors, such as F1-ATPase.

Jaime E. Santos; Thomas Franosch; Andrea Parmeggiani; Erwin Frey

2005-11-13T23:59:59.000Z

434

Methanogens in Central Texas aquifers: a microbiological and molecular study  

E-Print Network (OSTI)

METHANOGENS IN CENTRAL TEXAS AQUIFERS: A MICROBIOLOGICAL AND MOLECULAR STUDY A Thesis by MARTHA JEAN DAVIES MACRAE Submitted to the Office of Graduate Studies of Texas A8cM University in partial fulfillmen of the requirements for the degree... of MASTER OF SCIENCE December 1992 Major Subject: Oceanography METHANOGENS IN CENTRAL TEXAS AQUIFERS: A MICROBIOLOGICAL AND MOLECULAR STUDY A Thesis by MARTHA JEAN DAVIES MACRAE Approved as to style and content by: James W. Ammerman (Chair...

MacRae, Martha Jean Davies

1992-01-01T23:59:59.000Z

435

Molecular Quantum Similarity and the Fundamentals of QSAR  

Science Journals Connector (OSTI)

Molecular Quantum Similarity and the Fundamentals of QSAR ... His research covers the following topics:? molecular electronic density fitting; QSAR; and scientific programming, both serial and parallel processing. ... Among all developments, the most important one has been the description of a fundamental quantum QSPR (QQSPR or Q2SPR) equation's existence, which also demonstrates that the empirical QSPR models can be generally founded into a well-defined relationship16 of quantum mechanical origin. ...

Emili Besal; Xavier Girons; Llus Amat; Ramon Carb-Dorca

2002-04-04T23:59:59.000Z

436

I  

Office of Legacy Management (LM)

"U ,-r-r-r ..- - "U ,-r-r-r ..- - ku 117 Booker case Pilu Jtav. prot. Duror.0 -1.Y.S. Dupartaant of Lau lkw York, Icu rork I A. Pmduetlom klnion: 591 drmr of K-65 have been dumped into the lower aectlon otthe 0 toimr sina* the iwuption or operst1ona. making a tatal or 199e tom 6f slud@ mow stored therein. Irfteentona ot SSP 505Test Bonctor roda shippad rzy IPOC to Bridy"" Panas Corpsn~ to be cold dryprior to m.%hWng" e Mlaoellaneou~ rod shlplsnt.reremad.toBstbLaba-Stab Co-, Alls,@+ney-LudluStml Conpany,Nationalbsd~~,?emald~. Gwmnl Bectrlc Ccapany,Banford. andArgonn.~Eation~Labora:o~kSSS. Shiped of rodm. acrap and oxidm mre rscslrd Iram karlcan Yheblne k Foundry Co.. OE,Nanford, Allegbausy-Ludlun and Eethleham. Approximately lS.OW pounds of machined uraniv metal hare beem

437

Document  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

81 Federal Register 81 Federal Register / Vol. 75, No. 237 / Friday, December 10, 2010 / Notices December 7, 1971 (36 FR 23939), and promulgated on April 6, 1973 (38 FR 8826). This standard applies to all extraction plants, ceramic plants, foundries, incinerators, and propellant plants which process beryllium ore, beryllium, beryllium oxide, beryllium alloys, or beryllium-containing waste. The standard also applies to machine shops which process beryllium, beryllium oxides, or any alloy when such alloy contains more than five percent beryllium by weight. All sources known to have caused, or have the potential to cause, dangerous levels of beryllium in the ambient air are covered by the Beryllium NESHAP. This information is being collected to ensure compliance with 40 CFR part 61,

438

Comparison of Three Ni-Hard I Alloys  

Office of Scientific and Technical Information (OSTI)

Comparison of Three Ni-Hard I Alloys Comparison of Three Ni-Hard I Alloys Ö. N. Do-an 1 , J.A. Hawk 1 , and J.Rice 2 1 U.S. Department of Energy, Albany Research Center, Albany, Oregon 2 Texaloy Foundry Co., Inc., Floresville, Texas Keywords: Ni-Hard white irons, Bainite, Martensite, Austenite, Abrasion resistant iron Abstract This report documents the results of an investigation which was undertaken to reveal the similarities and differences in the mechanical properties and microstructural characteristics of three Ni-Hard I alloys. One alloy (B1) is ASTM A532 class IA Ni-Hard containing 4.2 wt. pct. Ni. The second alloy (B2) is similar to B1 but higher in Cr, Si, and Mo. The third alloy (T1) also falls in the same ASTM specification, but it contains 3.3 wt. pct. Ni. The alloys were evaluated in both as-cast and

439

The Honoradle':Rudolf Juiliani City'Hall New York, New York I0007  

Office of Legacy Management (LM)

1 1 / .' Department oft Endrgy :. ' . ' . Wasthgton, DC 20585 ' ,,' . .' . . _ s ,' FEi,l 6 jg& ,. . . ' I s. i ,-' .' / ,, -. ,. The Honoradle':Rudolf Juiliani City'Hall New York, New York I0007 i ', 1" Dear MayorJuilianiz ,. : ", ,. Secretary'of,Energy,Hazel O'Leary has announced a new approach to openness'in the, Department of Energy (DOE)and its communications with the public-~ :'In support of this initiative,, we are pleased to .forward,the'enclpsed. information related.to the former,American Machine and Foundry,.site in your jurisdiction that'performed work for DOE's predecessor agencies. This information is provided,for your information, use, and retention. DOE's Formerly'Utilized Si,tes Remediai'Action Program (FUSRAP) .is responsible

440

I'  

Office of Legacy Management (LM)

.,#>I &- + 47 .,#>I &- + 47 / / KLL43-3 ;.L I' 8 this document cons% of Sontract No. 74&l-37- 8 pages and---- - _ figure5 Research & Development t+LL--of.-Ceopks, &&~~&v, This subcontract entered into this ll day of Au& 1943, by and between the University of Chicago, a corporation not for ' pecuniary profit organized under the laws of the State of Illinois) of,Chitiago, Illinois (hereinafter called, "the Contractor") and ~ u. s. pipe ad Foundry Coxpany a corporation organieed,under the laws of the State of of n?\rl*+"" Eon Jersey (hereinafter called "t WBEREAS, the Contractor has heretofore entered into a cor!tract with the United States of America (represented by its duly designated contracting officer) under contract designated as No. W 7401 eng.' 37

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


441

The Honorable Patricia Titer -  

Office of Legacy Management (LM)

JAN G -&; JAN G -&; The Honorable Patricia Titer - 301 King.Street Alexandria, Virginia -22314 Dear Mayor Titer:, Secretary of Energy Hazel O'Leary has announced a'new approach, to, openness in the Department of Energy (DOE) and its communications wi-th the public. In support of this initiative, we are pleased to forward.the enclosed information related to the former. American Machine and Foundry Co. site in your ' jurisdiction that performed work for DOE's predecessor agencies. This ,informatibn is provided for your information,.use,. and retention. DOE's Formerly Utilized Sites Remedial Action Program (FUSRAP) is responsible for identification of.sites, used by DOE's predecessor agencies, determining their. current radiological condition and,,where it has authority, performing.

442

News Item  

NLE Websites -- All DOE Office Websites (Extended Search)

Self-assembled Single-layer 2D Frameworks Self-assembled Single-layer 2D Frameworks In the presence of macrocycle rings, rigid triangular struts are jointed and self-assemble in solution to create a supramolecular organic framework (SOF). Each strut contains functional units that resist stacking and results in single-layer 2D structures. Scientific Achievement Foundry Users have created the first 2D supramolecular organic framework (SOF) with honeycomb periodicity using a novel solution-based self-assembly approach. Significance and Impact Highly ordered and tunable SOFs lead to new layer-by-layer routes to the synthesis of complex architectures, with potential applications in gas purification, absorption, separation, sensing, and catalysis. Research Details A cross-linked 2D framework is assembled in water by joining

443

Document  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

81 Federal Register 81 Federal Register / Vol. 75, No. 237 / Friday, December 10, 2010 / Notices December 7, 1971 (36 FR 23939), and promulgated on April 6, 1973 (38 FR 8826). This standard applies to all extraction plants, ceramic plants, foundries, incinerators, and propellant plants which process beryllium ore, beryllium, beryllium oxide, beryllium alloys, or beryllium-containing waste. The standard also applies to machine shops which process beryllium, beryllium oxides, or any alloy when such alloy contains more than five percent beryllium by weight. All sources known to have caused, or have the potential to cause, dangerous levels of beryllium in the ambient air are covered by the Beryllium NESHAP. This information is being collected to ensure compliance with 40 CFR part 61,

444

I ' Washington, DC'  

Office of Legacy Management (LM)

' Washington, DC' ' Washington, DC' 20585 The.Honorable Don Trotter, 102' Public Square Clarksville, Tennessee '37040 '_ _' ' Dear Mayor Trotter: '. Secretary of Energy Hazel .O'Leary has announced a new the Department of Energy (DOE) and its communications support of this initiative, we are pleased to forward related to the Clarksville Foundry.& Machine Co. site approach to openness in with the publ,ic'. In " the~enclosed~information in your'jurisdiction that performed work for DOE or its predecessor'agencies. This information. is provided, for.your information, use, and retention. remedial action conservative' set of technical investigations to assure environment. If'you have any questions, please feel free~to call DrI W. Alexander Uilliams 301-427-1719 of my staff.

445

Mr. Anthony Reale Engineering Department Lutheran Medical Center  

Office of Legacy Management (LM)

Anthony Reale Anthony Reale Engineering Department Lutheran Medical Center 1550 55th Street Brooklyn, NY 11220 Dear Mr. Reale: The site of the Lutheran Medical Center was formerly used by the American Machine and Foundry Company (AMF) to provide various serviceslto the 111 Department of Energy's predecessor agency, the U.S. The services included the machining and shaping of two uranium and thorium. At the request of the Department with the consent of the Lutheran Medical Center, Oak Ridge Associated Universities (ORAU) visited the Center for the purpose of brief monitoring. The visit included radiological monitoring and soil 55th Street, where available records indicate that metals were machined. The monitoring did not radioactivity from the prior operations.

446

PLEASE RUSH N? 720s NATIONAL LEAD CO. OF OHIO - HEALTH 8 SAFEN DIVISION  

Office of Legacy Management (LM)

b[4.3\"-Y b[4.3\"-Y ' .,I ' / y- ' ' (,: .,I: /,, ' -i ___-__ -.- ~-.~____.~_--__-__---- ---- __ -__ fpppucrl--J JT-xd-, Fbud@/zffz PLEASE RUSH N? 720s NATIONAL LEAD CO. OF OHIO - HEALTH 8 SAFEN DIVISION 1956 Industrial Hygiene or Medical Dept. I. H.# kl9 Sample Nor-Date Collected-Z!%..-by CES Route to CES location ELMES ENGINEERING Type of Sample ai~ dust Analyzed for F Alphaxx Remarh-AhfER. STEEL FOUNDRIES Briyuetting green salt- v Beta CINCINNATI, OHIO I@ blend on 350 ton Noa Ra hydraulic mess. Oil pH Analytical Chemistry Dept. Date Received 3-1-5X by Lab - Date Reported 3-l-56 b(x-- .Method of AnalyisiLlrlha Scintilhtion counter 2 by &J-hi Counting Data: BKGD 23 chin GK) ' 12 ol) ~-. - -.._-. .___. _---a --- ~~ ~--._- _______~ _.~ _____ _~~.._--.-___------_~~~~-~

447

Dear Mayor'Levo:  

Office of Legacy Management (LM)

department of Energy department of Energy I ' . , ' ~ Washington, DC 20585 Dear Mayor'Levo: Secretary of Energy Hazel O'Leary has announced a new approach:to openness .in~. the Department of Energy (DOE), and its.communications with the,public. In support of thts'initiative,, we are pleased to forward the enclosed related to the Birdsboro Steel & Foundry site in your jurisd,iction information. that DOE:s Formerly Utilized SitesRemedial Action Program i identification of sites~ used by DOE's predecessor agent current radiological condition andi where it has author remedial action to meet current radiological prptection conservative,set of technical evaluation guidelines is investigations,to assure protection of, public health,:s environment. 1 performed work for DOE or its:predecessor agencies. This information is',

448

Berkeley Lab View -- March 28, 2008  

NLE Websites -- All DOE Office Websites (Extended Search)

March 28th, 2008 Search the View Archive March 28th, 2008 Search the View Archive State of the Lab: New Initiatives, Construction Daniel Chemla (1940-2008): A Remembrance of His Career The View is Going Green DOE Excellence Award to Foundry Project Team Berkeley Lab View Here Comes BELLA: The BErkeley Lab Laser Acceleration Project Berkeley Lab Science Roundup State of the Lab: New Initiatives, Construction By Lynn Yarris image Photo by Roy Kaltschmidt, CSO Free electron lasers with attosecond capabilities, a high-energy electron accelerator less than a meter in length, the arrival of NERSC-6 and the departure of GELCO-4 were some of the highlights of Berkeley Lab Director Steve Chu's State-of-the-Lab address, which he delivered at the Building 50 Auditorium during the noon hour on March 10, with simulcast to the

449

Climate VISION: Greenhouse Gases Information  

Office of Scientific and Technical Information (OSTI)

GHG Information GHG Information Greenhouse Gases, Global Climate Change, and Energy Emissions of Greenhouse Gases in the United States 2001 [1605(a)] This report, required by Section 1605(a) of the Energy Policy Act of 1992, provides estimates of U.S. emissions of greenhouse gases, as well as information on the methods used to develop the estimates. The estimates are based on activity data and applied emissions factors, not on measured or metered emissions monitoring. Available Energy Footprints Industry NAICS* All Manufacturing Alumina & Aluminum 3313 Cement 327310 Chemicals 325 Fabricated Metals 332 Food and Beverages 311, 312 Forest Products 321, 322 Foundries 3315 Glass & Glass Products, Fiber Glass 3272, 3296 Iron & Steel Mills 331111 Machinery & Equipment 333, 334, 335, 336

450

NETL: LabNotes - September 2007  

NLE Websites -- All DOE Office Websites (Extended Search)

September 2007 September 2007 Army Turns to NETL to Help Commercialize Cast Steel Armor A technician at NETL pours molten steel into a P-900 mold A technician at NETL pours molten steel into a P-900 mold during the process to create cast steel armor plates for military vehicles. The U.S. Army Tank and Automotive Command (TACOM) has asked for NETL's help in procuring 10 million pounds of P-900 cast steel armor to be used as an add-on to certain military vehicles to protect them from improvised explosive devices. NETL is the only source of production-sized patterns for the armor. NETL researchers have supplied technical expertise along with polystyrene P-900 patterns for foundries to use in making test targets. The Army wants the first 2.5 million pounds of armor to be delivered during

451

ANL-FF-262i  

Office of Legacy Management (LM)

, v-W&, , v-W&, ANL-FF-262i This document consists of 1 page, No.>f 7 copies. SeriesA. -,-- 22 February 1952 TO; B. Blumenthal Metallurgy From: H, Luetzow Metallurgy Re: HIGH PURITY CRANIUM TO BE ROLLID TO FOIL M r, E. Creutz of the Carnegie Institute of Technology has requested ten square inches of uranium foil 0.1 mil to 1 nil thick., The possibility of pro- ducing foil of this thickness from our foundry's graphite-melted uranium is remote because of the metalIs high carbon content. High purity metal isto be considered a possible solution of many of the difficulties experienced in producing foil from relatively high carbon uranium. Therefore, a sample of high purity uranium of sufficient size for the project outlined above is requested. CLASSIFICATION CPNCELLED

452

DOE - Office of Legacy Management -- Eclipse-Pioneer Div of Bendix Aviation  

Office of Legacy Management (LM)

Eclipse-Pioneer Div of Bendix Eclipse-Pioneer Div of Bendix Aviation Corp - NJ 30 FUSRAP Considered Sites Site: Eclipse-Pioneer Div. of Bendix Aviation Corp. (NJ.30 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: Allied Bendix Aerospace Corporation Sumitomo Machinery Corporation of America Metpath Incorporated NJ.30-7 Location: Teterboro , New Jersey NJ.30-4 Evaluation Year: Circa 1989 NJ.30-1 NJ.30-2 NJ.30-3 NJ.30-5 Site Operations: Plant #4 built by U.S. Navy on contractor property to cast magnesium-thorium alloy aircraft parts during WWII. Foundry operated till about 1966. Manufactured electronic components for MED 1940s-1950s. Operated under NRC license - closed out 22 October 1981. Property released for unrestricted use. NJ.30-6

453

Gating of Permanent Molds for ALuminum Casting  

SciTech Connect

This report summarizes a two-year project, DE-FC07-01ID13983 that concerns the gating of aluminum castings in permanent molds. The main goal of the project is to improve the quality of aluminum castings produced in permanent molds. The approach taken was determine how the vertical type gating systems used for permanent mold castings can be designed to fill the mold cavity with a minimum of damage to the quality of the resulting casting. It is evident that somewhat different systems are preferred for different shapes and sizes of aluminum castings. The main problems caused by improper gating are entrained aluminum oxide films and entrapped gas. The project highlights the characteristic features of gating systems used in permanent mold aluminum foundries and recommends gating procedures designed to avoid common defects. The study also provides direct evidence on the filling pattern and heat flow behavior in permanent mold castings.

David Schwam; John F. Wallace; Tom Engle; Qingming Chang

2004-03-30T23:59:59.000Z

454

Evaluation of a front-end ASIC for the readout of PMTs in large dynamic range  

E-Print Network (OSTI)

The Large High Altitude Air Shower Observatory (LHAASO) project has been proposed for the survey and study of cosmic rays. In the LHAASO project, the Water Cherenkov Detector Array (WCDA) is one of major detectors for searching gamma ray sources. A Charge-to-Time Convertor (QTC) ASIC (Application Specification Integrated Circuit) fabricated in Global Foundry 0.35 {\\mu}m CMOS technology, has been developed for readout of Photomultiplier Tubes (PMTs) in the WCDA. This paper focuses on the evaluation of this front-end readout ASIC performance. Test results indicate that the time resolution is better than 400 ps and the charge resolution is better than 1% with large input signals and remains better than 15% @ 1 Photo Electron (P.E.), both beyond the application requirement. Moreover, this ASIC has a weak ambient temperature dependence, low input rate dependence and high channel-to-channel isolation.

Wu, Weihao; Liang, Yu; Yu, Li; Liu, Jianfeng; Liu, Shubin; An, Qi

2015-01-01T23:59:59.000Z

455

Woodlouse locomotor behavior in the assessment of clean and contaminated field sites  

SciTech Connect

Specimens of the woodlouse Oniscus asellus were collected at four clean field sites and from a recently closed iron foundry heavily contaminated with zinc, lead, chromium, and nickel. Each of the 30 woodlice per group was housed individually and acclimatized to laboratory conditions for 2 d on a humid plaster of paris substrate. Thereafter, the locomotor behavior of each animal was measured for 4 h employing automated computer-aided video tracking. Linear discriminant analysis of five locomotor parameters revealed average velocity and path length as the principle components separating the polluted site and control animals. Post hoc analysis of the discriminant variable for animals from all five sites showed that the animals from the polluted site where significantly hyperactive when compared to all controls. Further, control animals collected from sites separated by several hundred kilometers were remarkably similar in their locomotor behavior. This preliminary study highlights the potential utility of quantitative analysis of animal locomotor behavior in environmental monitoring.

Bayley, M.; Baatrup, E. [Aarhus Univ. (Denmark). Inst. of Biological Sciences; Bjerregaard, P. [Odense Univ. (Denmark). Inst. of Biology

1997-11-01T23:59:59.000Z

456

Industrial recovered-materials-utilization targets for the metals and metal-products industry  

SciTech Connect

The National Energy Conservation Policy Act of 1978 directs DOE to set targets for increased utilization of energy-saving recovered materials for certain industries. These targets are to be established at levels representing the maximum feasible increase in utilization of recovered materials that can be achieved progressively by January 1, 1987 and is consistent with technical and economic factors. A benefit to be derived from the increased use of recoverable materials is in energy savings, as state in the Act. Therefore, emhasis on different industries in the metals sector has been related to their energy consumption. The ferrous industry (iron and steel, ferrour foundries and ferralloys), as defined here, accounts for approximately 3%, and all others for the remaining 3%. Energy consumed in the lead and zinc segments is less than 1% each. Emphasis is placed on the ferrous scrap users, followed by the aluminum and copper industries. A bibliography with 209 citations is included.

None

1980-03-01T23:59:59.000Z

457

Transport of Molecular Motor Dimers in Burnt-Bridge Models  

E-Print Network (OSTI)

Dynamics of molecular motor dimers, consisting of rigidly bound particles that move along two parallel lattices and interact with underlying molecular tracks, is investigated theoretically by analyzing discrete-state stochastic continuous-time burnt-bridge models. In these models the motion of molecular motors is viewed as a random walk along the lattices with periodically distributed weak links (bridges). When the particle crosses the weak link it can be destroyed with a probability $p$, driving the molecular motor motion in one direction. Dynamic properties and effective generated forces of dimer molecular motors are calculated exactly as a function of a concentration of bridges $c$ and burning probability $p$ and compared with properties of the monomer motors. It is found that the ratio of the velocities of the dimer and the monomer can never exceed 2, while the dispersions of the dimer and the monomer are not very different. The relative effective generated force of the dimer (as compared to the monomer) also cannot be larger than 2 for most sets of parameters. However, a very large force can be produced by the dimer in the special case of $c=1/2$ for non-zero shift between the lattices. Our calculations do not show the significant increase in the force generated by collagenase motor proteins in real biological systems as predicted by previous computational studies. The observed behavior of dimer molecular motors is discussed by considering in detail the particle dynamics near burnt bridges.

Alexander Yu. Morozov; Anatoly B. Kolomeisky

2007-09-21T23:59:59.000Z

458

Molecular approaches to solar energy conversion: the energetic cost of charge separation from molecular-excited states  

Science Journals Connector (OSTI)

...Can Li Molecular approaches to solar energy conversion: the energetic cost...light-absorbing materials for solar energy conversion, namely the separation...loss in limiting the efficiency of solar energy conversion by such devices is emphasized...

2013-01-01T23:59:59.000Z

459

Integrative Transcriptomic and Metabonomic Molecular Profiling of Colonic Mucosal Biopsies Indicates a Unique Molecular Phenotype for Ulcerative Colitis  

Science Journals Connector (OSTI)

Ulcerative colitis is the most prevailing entity of several disorders under the umbrella term inflammatory bowel disease, with potentially serious symptoms and devastating consequences for affected patients. The exact molecular etiology of ulcerative ...

Mattias Rantalainen; Jacob Tveiten Bjerrum; Jrgen Olsen; Ole Haagen Nielsen; Yulan Wang

2014-10-06T23:59:59.000Z

460

Molecular Crosstalk between the Nucleotide Specificity Determinant of the SRP GTPase and the SRP Receptor  

Science Journals Connector (OSTI)

Molecular Crosstalk between the Nucleotide Specificity Determinant of the SRP GTPase and the SRP Receptor ...

Shu-ou Shan; Peter Walter

2005-04-26T23:59:59.000Z

Note: This page contains sample records for the topic "molecular foundry foundry" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


461

Conformational statistics of poly(dimethylsiloxane). 1. Probability distribution of rotational isomers from molecular dynamics simulations  

Science Journals Connector (OSTI)

Conformational statistics of poly(dimethylsiloxane). 1. Probability distribution of rotational isomers from molecular dynamics simulations ...

Ivet Bahar; Ignacio Zuniga; Robert Dodge; Wayne L. Mattice

1991-05-01T23:59:59.000Z

462

Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations (Mueller, Michael R.)  

Science Journals Connector (OSTI)

Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations (Mueller, Michael R.) ...

Robert G. Mortimer

2003-01-01T23:59:59.000Z

463

Internal Energy Dependence of Molecular Condensation Coefficients Determined from Molecular Beam Surface Scattering Experiments  

DOE R&D Accomplishments (OSTI)

An experiment was performed which confirms the existence of an internal mode dependence of molecular sticking probabilities for collisions of molecules with a cold surface. The scattering of a velocity selected effusive beam of CCl{sub 4} from a 90 K CC1{sub 4} ice surface has been studied at five translational velocities and for two different internal temperatures. At a surface temperature of 90 K (approx. 99% sticking probability) a four fold increase in reflected intensity was observed for the internally excited (560 K) CC1{sub 4} relative to the room temperature (298 K) CC1{sub 4} at a translational velocity of 2.5 X 10{sup 4} cm/sec. For a surface temperature of 90 K all angular distributions were found to peak 15{sup 0} superspecularly independent of incident velocity.

Sibener, S. J.; Lee, Y. T.

1978-05-00T23:59:59.000Z

464

Probing Core-Hole Localization in Molecular Nitrogen  

NLE Websites -- All DOE Office Websites (Extended Search)

Probing Core-Hole Localization Probing Core-Hole Localization in Molecular Nitrogen Probing Core-Hole Localization in Molecular Nitrogen Print Wednesday, 25 February 2009 00:00 The behavior of the core hole created in molecular x-ray photoemission experiments has provided molecular scientists with a valuable window through which to probe the electronic structure and dynamics of molecules. But the answer to one fundamental quantum question-whether the core hole is localized or delocalized-has remained elusive for diatomic molecules in which both atoms are the same element. An international team of scientists from the University of Frankfurt in Germany, Berkeley Lab, Kansas State University, and Auburn University has now resolved the issue with an appropriate twist of quantum fuzziness. By means of coincident detection of the photoelectron ejected from molecular nitrogen and the Auger electron emitted femtoseconds later, the team found that how the measurements are done determines which description-localized or delocalized-is valid.

465

DISCOVERY OF THE PIGTAIL MOLECULAR CLOUD IN THE GALACTIC CENTER  

SciTech Connect

This paper reports the discovery of a helical molecular cloud in the central molecular zone (CMZ) of our Galaxy. This 'pigtail' molecular cloud appears at (l, b, V{sub LSR}) {approx_equal} (-0.{sup 0}7, + 0.{sup 0}0, - 70 to -30 km s{sup -1}), with a spatial size of {approx}20 Multiplication-Sign 20 pc{sup 2} and a mass of (2-6) Multiplication-Sign 10{sup 5} M{sub Sun }. This is the third helical gaseous nebula found in the Galactic center region to date. Line intensity ratios indicate that the pigtail molecular cloud has slightly higher temperature and/or density than the other normal clouds in the CMZ. We also found a high-velocity wing emission near the footpoint of this cloud. We propose a formation model of the pigtail molecular cloud. It might be associated with a magnetic tube that is twisted and coiled because of the interaction between clouds in the innermost x{sub 1} orbit and ones in the outermost x{sub 2} orbit.

Matsumura, Shinji; Oka, Tomoharu; Tanaka, Kunihiko [Institute of Science and Technology, Keio University, 3-14-1 Hiyoshi, Yokohama, Kanagawa 223-8522 (Japan); Nagai, Makoto [Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571 (Japan); Kamegai, Kazuhisa [Institute of Science and Technology, Tokyo University of Science, 2641 Yamazaki, Noda, Chiba (Japan); Hasegawa, Tetsuo [Joint ALMA Observatory, El Golf 40, Piso 18, Las Condes, Santiago (Chile)

2012-09-01T23:59:59.000Z

466

Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain:? The Highest Occupied Molecular Orbitals Indicate the Reaction Site of ATP Hydrolysis  

Science Journals Connector (OSTI)

Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain:? The Highest Occupied Molecular Orbitals Indicate the Reaction Site of ATP Hydrolysis ... Computer processing capabilities have improved remarkably in recent years so that quantum chemical calculations of even biomolecules are gradually becoming possible. ... In the future, molecular orbital calculations will confirm the detailed mechanisms of the hypothesis. ...

Hiroshi Kagawa; Kazuhide Mori

1999-08-03T23:59:59.000Z

467

Low Dose Radiation Research Program: Linking Molecular Events to Cellular  

NLE Websites -- All DOE Office Websites (Extended Search)

Linking Molecular Events to Cellular Responses at Low Dose Exposures Linking Molecular Events to Cellular Responses at Low Dose Exposures Thomas Weber Pacific Northwest National Laboratory Why This Project It currently costs billions of dollars to protect workers and the public from exposure to man-made radiation, despite exposure levels lower than the natural background levels of radiation. If it could be demonstrated that there is no increased cancer risk associated with these low dose exposures, these resources could be directed toward more critical societal issues. Defining low dose radiation cancer risks is limited by our ability to measure and directly correlate relevant cellular and molecular responses occurring at the low radiation dose and dose rate with tumor formation. This deficiency has led to conservative risk assessments based on low dose

468

Excitons and Excess Electrons in Nanometer Size Molecular Polyoxotitanate  

NLE Websites -- All DOE Office Websites (Extended Search)

Excitons and Excess Electrons in Nanometer Size Molecular Polyoxotitanate Excitons and Excess Electrons in Nanometer Size Molecular Polyoxotitanate Clusters: Electronic Spectra, Exciton Dynamics, and Surface States Jianhua Bao, Zhihao Yu, Lars Gundlach, Jason B. Benedict, Philip Coppens, Hung Cheng Chen, John R. Miller and Piotr Piotrowiak J. Phys. Chem. B 117, 4422-4430 (2013). [Find paper at ACS Publications] Abstract: The behavior of excitons and excess electrons in the confined space of a molecular polyoxotitanate cluster Ti17(mu4-O)4(mu3-O)16(mu2-O)4(OPri)20 (in short Ti17) was studied using femtosecond pump-probe transient absorption, pulse radiolysis, and fluorescence spectroscopy. Due to pronounced quantum size effects, the electronic spectra of the exciton, Ti17*, and the excess electron carrying radical anion, Ti17(center dot-), are blue-shifted in

469

Los Alamos Lab: Los Alamos Molecular Recognition Alliance  

NLE Websites -- All DOE Office Websites (Extended Search)

Los Alamos Molecular Recognition Alliance: LAMRA Los Alamos Molecular Recognition Alliance: LAMRA Home About Us Partner Divisions Bioscience Division Chemistry Division International and Applied Technology Materials Physics Applications Division Theoretical Division Researchers Customize Affinity Reagents to Recognize Diseases and Biothreat Agents Novel affinity reagents are essential in the chemical and biological detection that is at the heart of the Los Alamos National Laboratory's mission in threat reduction, as well as being at the interface between many fundamental and applied Los Alamos research programs. Affinity reagent technologies at LANL are among the most advanced worldwide, with a wide range of different technologies focused on molecular recognition and the generation of affinity reagents both developed and under development. These include different affinity reagents (antibodies, fluorescent proteins, peptides, peptoids, carbohydrates, and oligonucleotides), and different selection and screening systems.

470

Molecular spinning by a chiral train of short laser pulses  

E-Print Network (OSTI)

We provide a detailed theoretical analysis of molecular rotational excitation by a chiral pulse train -- a sequence of linearly polarised pulses with the polarisation direction rotating from pulse to pulse by a controllable angle. Molecular rotation with a preferential rotational sense (clockwise or counter-clockwise) can be excited by this scheme. We show that the directionality of the rotation is caused by quantum interference of different excitation pathways. The chiral pulse train is capable of selective excitation of molecular isotopologues and nuclear spin isomers in a mixture. We demonstrate this using 14N2 and 15N2 as examples for isotopologues, and para- and ortho-nitrogen as examples for nuclear spin isomers.

Johannes Flo; Ilya Sh. Averbukh

2012-10-31T23:59:59.000Z

471

Molecular line observations of proto-planetary nebulae  

E-Print Network (OSTI)

We present our recent results on mm-wave CO observations of proto-planetary nebulae. These include high-resolution interferometric maps of various CO lines in three well known bipolar PPNe: M1-92, M2-56 and OH231.8+4.2. The global properties of the high velocity molecular emission in post-AGB sources have been also studied, by means of high-sensitivity single dish observations of the J=1-0 and 2-1 lines of 12CO and 13CO. We discuss the implications of these results to constrain the origin of the post-AGB molecular high-velocity winds and the shaping of bipolar PPNe and PNe. In addition, we also present the results of an interferometric map of the molecular envelope around the luminous high-latitude star 89 Her, a low mass post-AGB source which is also a close binary system.

J. Alcolea; V. Bujarrabal; A. Castro-Carrizo; C. Sanchez Contreras; R. Neri; J. Zweigle

1999-10-05T23:59:59.000Z

472

Waves on the surface of the Orion molecular cloud  

E-Print Network (OSTI)

Massive stars influence their parental molecular cloud, and it has long been suspected that the development of hydrodynamical instabilities can compress or fragment the cloud. Identifying such instabilities has proved difficult. It has been suggested that elongated structures (such as the `pillars of creation') and other shapes arise because of instabilities, but alternative explanations are available. One key signature of an instability is a wave-like structure in the gas, which has hitherto not been seen. Here we report the presence of `waves' at the surface of the Orion molecular cloud near where massive stars are forming. The waves seem to be a Kelvin-Helmholtz instability that arises during the expansion of the nebula as gas heated and ionized by massive stars is blown over pre-existing molecular gas.

Olivier Bern; Nria Marcelino; Jos Cernicharo

2010-11-01T23:59:59.000Z

473

Theory of Sorption Hysteresis in Nanoporous Solids: II. Molecular condensation  

E-Print Network (OSTI)

Motivated by the puzzle of sorption hysteresis in Portland cement concrete or cement paste, we develop in Part II of this study a general theory of vapor sorption and desorption from nanoporous solids, which attributes hysteresis to hindered molecular condensation with attractive lateral interactions. The classical mean-field theory of van der Waals is applied to predict the dependence of hysteresis on temperature and pore size, using the regular solution model and gradient energy of Cahn and Hilliard. A simple "hierarchical wetting" model for thin nanopores is developed to describe the case of strong wetting by the first monolayer, followed by condensation of nanodroplets and nanobubbles in the bulk. The model predicts a larger hysteresis critical temperature and enhanced hysteresis for molecular condensation across nanopores at high vapor pressure than within monolayers at low vapor pressure. For heterogeneous pores, the theory predicts sorption/desorption sequences similar to those seen in molecular dynami...

Bazant, Martin Z

2011-01-01T23:59:59.000Z

474

Transient dynamics of molecular devices under a steplike pulse bias  

Science Journals Connector (OSTI)

We report first-principles investigation of time-dependent current of molecular devices under a steplike pulse. Our results show that although the switch-on time of the molecular device is comparable to the transit time, much longer time is needed to reach the steady state. In reaching the steady state the current is dominated by resonant states below Fermi level. The contribution of each resonant state to the current shows the damped oscillatory behavior with frequency approximately equal to half of the bias of steplike pulse and decay rate determined by the life time of the corresponding resonant state. We found that all the resonant states below Fermi level have to be included for accurate results. This indicates that going beyond wideband limit is essential for a quantitative analysis of transient dynamics of molecular devices.

Bin Wang; Yanxia Xing; Lei Zhang; Jian Wang

2010-03-17T23:59:59.000Z

475

Physisorption of molecular hydrogen on carbon nanotube with vacant defects  

SciTech Connect

Physisorption of molecular hydrogen on single-walled carbon nanotubes (SWCNTs) is important for its engineering applications and hydrogen energy storage. Using molecular dynamics simulation, we study the physisorption of molecular hydrogen on a SWCNT with a vacant defect, focusing on the effect of the vacant defect size and external parameters such as temperature and pressure. We find that hydrogen can be physisorbed inside a SWCNT through a vacant defect when the defect size is above a threshold. By controlling the size of the defects, we are able to extract hydrogen molecules from a gas mixture and store them inside the SWCNT. We also find that external parameters, such as low temperature and high pressure, enhance the physisorption of hydrogen molecules inside the SWCNT. In addition, the storage efficiency can be improved by introducing more defects, i.e., reducing the number of carbon atoms on the SWCNT.

Sun, Gang; Shen, Huaze; Wang, Enge; Xu, Limei, E-mail: limei.xu@pku.edu.cn [International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871 (China); Collaborative Innovation Center of Quantum Matter, Beijing (China); Tangpanitanon, Jirawat [University of Cambridge, Cambridge, Cambridgeshire CB2 1TP (United Kingdom); Wen, Bo [International Center for Quantum Materials and School of Physics, Peking University, Beijing 100871 (China); Beijing Computational Science Research Center, Heqing Street, Haidian District, Beijing 100084 (China); Xue, Jianming [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)

2014-05-28T23:59:59.000Z

476

Primordial magnetic fields and formation of molecular hydrogen  

E-Print Network (OSTI)

We study the implications of primordial magnetic fields for the thermal and ionization history of the post-recombination era. In particular we compute the effects of dissipation of primordial magnetic fields owing to ambipolar diffusion and decaying turbulence in the intergalactic medium (IGM) and the collapsing halos and compute the effects of the altered thermal and ionization history on the formation of molecular hydrogen. We show that, for magnetic field strengths in the range $2 \\times 10^{-10} {\\rm G} \\la B_0 \\la 2 \\times 10^{-9} {\\rm G}$, the molecular hydrogen fraction in IGM and collapsing halo can increase by a factor 5 to 1000 over the case with no magnetic fields. We discuss the implication of the increased molecular hydrogen fraction on the radiative transfer of UV photons and the formation of first structures in the universe.

Shiv K Sethi; Biman B. Nath; Kandaswamy Subramanian

2008-04-22T23:59:59.000Z

477

Properties of Molecular Gas in Galaxies in Early and Mid Stage of Interaction: II. Molecular Gas Fraction  

E-Print Network (OSTI)

We have investigated properties of interstellar medium in interacting galaxies in early and mid stages using mapping data of 12CO(J =1-0) and HI. Total gas mass (a sum of atomic and molecular gas mass) in interacting galaxies slightly reduced with large dispersion in the comparison with field galaxies. We found that molecular gas mass is enhanced in interacting galaxies assuming the standard CO-H2 conversion factor, while atomic gas mass is reduced. These results are reinforced by the fact that interacting galaxies have higher molecular gas fraction (fmol), a ratio of the surface density of molecular gas to that of total gas, (0.71 +- 0.15) than isolated galaxies (0.52 +- 0.18) and this indicates that an efficient transition from atomic gas to molecular gas is induced by the interaction. Isolated spiral galaxies show monotonically and gradually increase of fmol along the surface density of total gas. Contrary to isolated galaxies, interacting galaxies show high fmol (>0.8) even at low surface density of total...

Kaneko, Hiroyuki; Iono, Daisuke; Tamura, Yoichi; Tosaki, Tomoka; Nakanishi, Koichiro; Sawada, Tsuyoshi

2014-01-01T23:59:59.000Z

478

Molecular transformations in hydroprocessing - a cycloalkyl-coronene conundrum  

SciTech Connect

This study focused on the molecular transformations of polycyclic aromatic and hydroaromatic hydrocarbons in hydroprocessing of vacuum gas oils. High performance liquid chromatography with UV diode array detection (HPLC-DAD) and field ionization mass spectrometry (FIMS) were used to elucidate the composition of hydroprocessed oils. Detailed compositional data reveal the presence of large polycyclic aromatic and cycloalkylaromatic species having up to eleven fused rings. Discovery of cycloalkyl-coronenes, having up to four naphthenic rings which are peri-fused to a coronene aromatic ring-core is of particular interest because these compounds are not native to petroleum. The molecular transformations leading to their formation are discussed.

Boduszynski, M.M. [Chevron Research and Technology Company, Richmond, CA (United States)

1995-12-31T23:59:59.000Z

479

State-to-state dynamics of molecular energy transfer  

SciTech Connect

The goal of this research program is to elucidate the elementary dynamical mechanisms of vibrational and rotational energy transfer between molecules, at a quantum-state resolved level of detail. Molecular beam techniques are used to isolate individual molecular collisions, and to control the kinetic energy of collision. Lasers are used both to prepare specific quantum states prior to collision by stimulated-emission pumping (SEP), and to measure the distribution of quantum states in the collision products by laser-induced fluorescence (LIF). The results are interpreted in terms of dynamical models, which may be cast in a classical, semiclassical or quantum mechanical framework, as appropriate.

Gentry, W.R.; Giese, C.F. [Univ. of Minnesota, Minneapolis (United States)

1993-12-01T23:59:59.000Z

480

A molecular dynamics study of polymer/graphene interfacial systems  

SciTech Connect

Graphene based polymer nanocomposites are hybrid materials with a very broad range of technological applications. In this work, we study three hybrid polymer/graphene interfacial systems (polystyrene/graphene, poly(methyl methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition, we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions.

Rissanou, Anastassia N.; Harmandaris, Vagelis [Department of Mathematics and Applied Mathematics, University of Crete, GR-71409, Heraklion, Crete, Greece and Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-71110, Heraklion, Cret (Greece)

2014-05-15T23:59:59.000Z

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481

Ion-Molecular Reactions in Plasma Containment Devices  

Science Journals Connector (OSTI)

We investigate ion-molecule charge exchange followed by dissociative electron recombination with molecular ions due to the presence of common impurities in a plasma-containment device. For a He+ plasma with N2 impurity, the ionic constituency of plasmas is changed from He+ to nitrogen ions with a time constant ?* given by ?*P(N2)?24 msec ? Torr. However, those ion-molecular recombination processes are not responsible for the enhanced plasma loss in the Princeton spherator at the best vacuum condition.

B. H. Ripin; M. Okabayashi; J. Schmidt; V. Voitsenja; V. Yoshikawa

1972-01-17T23:59:59.000Z

482

Nanosized molecular sieves as petroleum refining and petrochemical catalysts  

Science Journals Connector (OSTI)

Abstract Nanosized ZSM-5 was synthesized and used for straight run gasoline reforming. Nanosized ? was synthesized and used for the alkylation of benzene and ethylene in ethylbenzene production. Nanosized titanosilicate molecular sieve with a hollow structure (HTS) was synthesized and used for the oximation of cyclohexanone. Nanosized silicalite-1 was synthesized and used for the gas phase Beckmann rearrangement of cyclohexanone oxime in caprolactam production. Recent progress in the synthesis and application of nanosized ZSM-5, ?, TS-1, and silicalite-1 were reviewed. The catalyst lifetimes were prolonged when nanosized molecular sieves were used as petroleum refining and petrochemical catalysts.

Xuhong MU; Dianzhong WANG; Yongrui WANG; Min LIN; Shibiao CHENG; Xingtian SHU

2013-01-01T23:59:59.000Z

483

Experimental Characterization and Molecular Study of Natural Gas Mixtures  

E-Print Network (OSTI)

for molecular interactions. Among these EoS, called generalized Van der Waals EoS, are: BACK (Boublic-Alder-Chen-Kresglewski,), PHCT (perturbed-hard-chain-theory), COR (chain of rotators), SAFT (statistical associated fluid theory) 25 and others 16. Although... for molecular interactions. Among these EoS, called generalized Van der Waals EoS, are: BACK (Boublic-Alder-Chen-Kresglewski,), PHCT (perturbed-hard-chain-theory), COR (chain of rotators), SAFT (statistical associated fluid theory) 25 and others 16. Although...

Cristancho Blanco, Diego Edison

2011-08-08T23:59:59.000Z

484

1979 bibliography of atomic and molecular processes. [Bibliography  

SciTech Connect

This annotated bibliography lists 2146 works on atomic and molecular processes reported in publications dated 1979. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory, to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing are indexes of reactants and authors.

None

1980-08-01T23:59:59.000Z

485

Condensed Phase and Interfacial Molecular Sciences | U.S. DOE Office of  

Office of Science (SC) Website

Condensed Phase and Interfacial Molecular Sciences Condensed Phase and Interfacial Molecular Sciences Chemical Sciences, Geosciences, & Biosciences (CSGB) Division CSGB Home About Research Areas Energy Frontier Research Centers (EFRCs) DOE Energy Innovation Hubs Scientific Highlights Reports & Activities Principal Investigators' Meetings BES Home Research Areas Condensed Phase and Interfacial Molecular Sciences Print Text Size: A A A RSS Feeds FeedbackShare Page Condensed Phase and Interfacial Molecular Science (CPIMS) research emphasizes molecular understanding of chemical, physical, and electron-driven processes in aqueous media and at interfaces. Studies of reaction dynamics at well-characterized metal and metal-oxide surfaces and clusters lead to the development of theories on the molecular origins of

486

Molecular oxygen sensors based on photoluminescent silica aerogels  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular oxygen sensors based on photoluminescent silica aerogels Molecular oxygen sensors based on photoluminescent silica aerogels Title Molecular oxygen sensors based on photoluminescent silica aerogels Publication Type Journal Article Year of Publication 1998 Authors Ayers, Michael R., and Arlon J. Hunt Journal Journal of Non-Crystalline Solids Volume 225 Pagination 343-347 Keywords aerogel, air pressure, oxygen concentration, oxygen molecules, photoluminescence Abstract Photoluminescent silica aerogel acts as the active element of an optical sensor for molecular oxygen. The luminescent aerogel is prepared by the action of energized reducing gases on a standard silica aerogel. Intensity of aerogel photoluminescence decreases as the collision frequency between oxygen molecules and the luminescent carriers in the aerogel matrix increases. This behavior is a characteristic of many photoluminescent materials and arises from a transfer of energy from the aerogel to surrounding oxygen molecules. A sensor for oxygen concentration or air pressure can therefore be simply constructed utilizing an ultraviolet source for excitation and a suitable detector for the emitted visible signal. Stern-Volmer quenching constants for the aerogel sensing element are 1.55×10-2 Torr-1 for hydrophilic aerogel and 2.4×10-3 Torr-1 for hydrophobic aerogel.

487

Assembly of a Molecular Needle, from the Bottom Up  

NLE Websites -- All DOE Office Websites (Extended Search)

Assembly of a Molecular Needle, Assembly of a Molecular Needle, from the Bottom Up Assembly of a Molecular Needle, from the Bottom Up Print Wednesday, 21 December 2005 00:00 Many pathogenic bacteria use a specialized secretion system to inject virulence proteins directly into the cells they infect. The injected proteins, by mimicking host-cell mechanisms, can then subvert normal cellular function. The type III secretion system (TTSS) is a sophisticated protein complex with an overall shape similar to a hypodermic needle. More than twenty unique types of proteins are required for its assembly, most of which are found among a wide variety of animal as well as plant pathogens. Electron microscopy has sketched the broad outlines of TTSS structure, but it does not have sufficient resolution to reveal the details required to understand, and eventually inhibit, the needle's function. At the ALS, researchers from Canada and the U.S. performed crystallographic studies of EscJ, the protein that makes up the needle's ring-shaped base. Their analysis of the EscJ ring not only presents a snapshot of one of the earliest structures generated in the TTSS assembly process, but also reveals features indicative of its role as the molecular platform for subsequent construction of the secretion apparatus.

488

Synthetic zeolites and other microporous oxide molecular sieves  

Science Journals Connector (OSTI)

...based on a unique molecular sieve. During the late 1980s, Norsk Hydro, assisted by Sintef, started independent work, and...process, now available from UOP for commercial licensing. Norsk Hydro is running a large (0.75 metric tons/day) UOP...

John D. Sherman

1999-01-01T23:59:59.000Z

489

Graduate Student Handbook Cell, Molecular, Developmental Biology and  

E-Print Network (OSTI)

Graduate Student Handbook Cell, Molecular, Developmental Biology and Biophysics Graduate Program The Johns Hopkins University Baltimore, MD This handbook is subject to change and corrections. September 1, and developmental biology and genetics. The core curriculum covers the fundamentals in each area at a rigorous

von der Heydt, Rüdiger

490

Effect of isomers on quantum transport through molecular bridge system  

E-Print Network (OSTI)

Quantum transport for different models of isomer molecules attached to two semi-infinite leads is studied on the basis of Green's function technique. Electronic transport properties are significantly affected by (a) the relative position of the atoms in these molecules and (b) the molecule-to-lead coupling strength of these molecular bridge systems.

Santanu K. Maiti

2009-01-08T23:59:59.000Z

491

A genetic and molecular analysis of the Drosophila dachs gene  

E-Print Network (OSTI)

this collapsed distance is due to a loss of 50% of the cells in the inter-crossvein region. Thus, both growth and differentiation are affected. The molecular nature of dachs is unknown at present. This study uses genetic mapping to place its location in 29D1,2-D4...

Hu, Wei-Li

1999-01-01T23:59:59.000Z

492

Molecular Simulation Study of Diverting Materials Used in Matrix Acidizing  

E-Print Network (OSTI)

of metal acetate, metal hydrate and square valency divided by ionic radius of the cation .............................. 224 Figure C.4 3D optimized molecular structure with Ca?O and hydrogen bond (OH?O) are connected for All calculated using B3LYP/6...

Sultan, Abdullah S.

2010-10-12T23:59:59.000Z

493

ENVIRONMENTAL EFFECTS IN GALAXIES: MOLECULAR GAS AND NUCLEAR ACTIVITY  

E-Print Network (OSTI)

ENVIRONMENTAL EFFECTS IN GALAXIES: MOLECULAR GAS AND NUCLEAR ACTIVITY DUILIA DE MELLO and TOMMY;ENVIRONMENTAL EFFECTS IN GALAXIES 69 a. log(MH2 /LB) versus Morphology b. Kolmogorov-Smirnov Statistic Figure 2 in dense envir- onments and in the field and to study whether there is any correlation between nuclear

Maia, Marcio Antonio Geimba

494

Computational Design of a Light-Driven Molecular Motor  

Science Journals Connector (OSTI)

Light-driven molecular motors may be useful for nanotechnology applications. ... The candidate motor molecule was designed using semiempirical quantum chemical methods. ... Full geometry optimization would help to better evaluate the ability of this molecule to serve as a motor and is left to future work. ...

Nicolae M. Albu; Edward Bergin; David J. Yaron

2009-06-02T23:59:59.000Z

495

Metascalable quantum molecular dynamics simulations of hydrogen-on-demand  

Science Journals Connector (OSTI)

We enabled an unprecedented scale of quantum molecular dynamics simulations through algorithmic innovations. A new lean divide-and-conquer density functional theory algorithm significantly reduces the prefactor of the O(N) computational ... Keywords: density functional theory, divide-and-conquer, on-demand hydrogen production

Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Kohei Shimamura, Fuyuki Shimojo, Manaschai Kunaseth, Paul C. Messina, Nichols A. Romero

2014-11-01T23:59:59.000Z

496

Observation time scale, free-energy landscapes, and molecular symmetry  

E-Print Network (OSTI)

Observation time scale, free-energy landscapes, and molecular symmetry David J. Walesa,1 and Peter structures that interconvert on a given time scale are lumped together, the corresponding free-energy surface that are connected by free-energy barriers below a certain threshold. We illustrate this time dependence for some

Salamon, Peter

497

Metallodithiolate ligands as building blocks for molecular constructions  

E-Print Network (OSTI)

to form aggregates is well documented. The metallodithiolate ligands Ni-1 and Ni-1' have been used resulting in numerous molecular constructions, specifically C3 and C4 paddlewheels of the composition M2Nix. Whereas many paddlewheels in the literature...

Jeffery, Stephen Paul

2009-06-02T23:59:59.000Z

498

Cellular/Molecular ATP Modulation of Excitatory Synapses onto Interneurons  

E-Print Network (OSTI)

Gittermann,1 Debra A. Cockayne,2 and Alison Jones1 1Medical Research Council Laboratory of Molecular Biology subunits are known (P2X1­P2X7), and at least 11 distinct channels can be assembled in pair-wise comparisons

Newman, Eric A.

499

Rules of Molecular Self Organization: Emergence, Control and Predictability  

E-Print Network (OSTI)

COMPUTATIONAL TOOLS 33 6.1 FORCE FIELDS IN MOLECULAR MECHANICS SIMULATIONS 34 6.2 DENSITY FUNCTIONAL THEORY DESIGN AND FUNCTIONALITY 127 REFERENCES 129 APPENDIX 141 A BOOK CHAPTER: DIE SUCHE NACH DEM TIEFSTEN TAL TUNNELING MICROSCOPY 9 3.1 SCANNING TUNNELING MICROSCOPY 9 3.2 TUNNEL THEORY 13 3.3 TUNNELING THROUGH

Gross, Rudolf

500

APPLIED GENETICS AND MOLECULAR BIOTECHNOLOGY Enhanced hydrogen production from glucose  

E-Print Network (OSTI)

(Das and Vezirolu 2001). Use of biological methods of hydrogen production should significantly reduceAPPLIED GENETICS AND MOLECULAR BIOTECHNOLOGY Enhanced hydrogen production from glucose of the metabolically engineered strains, BW25113 hyaB hybC hycA fdoG frdC ldhA aceE, increased hydrogen production 4

Wood, Thomas K.