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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,
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.


1

Molecular Foundry, Berkeley, California (Revised)  

SciTech Connect (OSTI)

This case study provides information on the Molecular Foundry, which incorporates Labs21 principles in its design and construction. The design includes many of the strategies researched at Lawrence Berkeley Laboratory for energy efficient cleanroom and data centers. The result is an energy efficient high-performing sustainable laboratory.

Carlisle, N.

2008-03-01T23:59:59.000Z

2

Laboratories for the 21st Century: Case Studies, Molecular Foundry, Berkeley, California  

SciTech Connect (OSTI)

This case study provides information on the Molecular Foundry, which incorporates Labs21 principles in its design and construction. The design includes many of the strategies researched at Lawrence Berkeley Laboratory for energy efficient cleanroom and data centers.

Not Available

2010-11-01T23:59:59.000Z

3

Foundry energy conservation workbook  

SciTech Connect (OSTI)

The foundry industry is a significant user of energy, and therefore, a natural candidate for efforts to save energy and improve efficiency by both governmental agencies and technical/trade associations. These efforts are designed to both improve the national energy position and improve the industry's efficiency and profitability. Increased energy cost and the reduced availability of fossil fuels at certain times have provided the incentive to curb waste and to utilize purchased energy wisely. Energy costs now approach and sometimes exceed 10% of the sales dollar of many foundries. Although energy use by foundries has gradually decreased on a per/ton basis in recent years, the foundry industry must continue to find ways to utilize energy more efficiently. This workbook provides ways to achieve this goal.

Not Available

1990-01-01T23:59:59.000Z

4

MACHINE AND FOUNDRY COMPANY  

Office of Legacy Management (LM)

MACHINE AND FOUNDRY COMPANY kt '- : :' ENGINEERING DIVISIOJ ---. Cl FIELD iRIP ,REP@?T ,' i;:z;zy MEETING REPORT : .I.-.-' Y ::,:I :. &, .I7 ENGINEERING REPORT- : T, ...

5

Elaine Chan Fosters ALS/Molecular Foundry Collaboration  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsruc DocumentationP-Series toESnet4: Networking for the FutureEdwardElaine Chan Fosters ALS/Molecular

6

Elaine Chan Fosters ALS/Molecular Foundry Collaboration  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: Vegetation Proposed NewcatalystNeutronEnvironmentZIRKLEEFFECTS OFElaine Chan Fosters ALS/Molecular

7

Molecular Foundry  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary)morphinanInformation InInformation InExplosion Monitoring:Home|Physics Research High-Energy- Density Go About

8

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

9

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

10

Jiangsu FAW Foundry Stock Co Ltd | Open Energy Information  

Open Energy Info (EERE)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Office of Inspector GeneralDepartmentAUDIT REPORTOpen EnergyBoard"StartingInteruniversityIwasakiJasperFAW Foundry

11

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

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

12

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. CupolaÖ (more)

Lumadue, Matthew

2012-01-01T23:59:59.000Z

13

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

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

14

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

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

DE PHYSIQUE Colloque C3, suppl6ment au n09, Tome 48, septembre 1987 Summary: aluminium smelters for conversion to aluminium-silicon foundry alloys. The paper seeks to...

15

E-Print Network 3.0 - al-si foundry alloys Sample Search Results  

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

OTHER ALLOYS STORE SCRAP I Al-Si ALLOYS 6 Fig.3 : SCRAP STRATEGY OPTIONS 12... aluminium smelters for conversion to aluminium-silicon foundry alloys. The paper seeks to...

16

Cleanup under Airlock of an Old Uranium Foundry - 13273  

SciTech Connect (OSTI)

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

17

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

18

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

19

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

1974-01-01T23:59:59.000Z

20

Benefits of master alloy melt treatments in the aluminum foundry industry  

SciTech Connect (OSTI)

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

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

Environmental Health Perspectives volume 117 | number 2 | February 2009 217 Foundry work has been associated in several  

E-Print Network [OSTI]

Environmental Health Perspectives · volume 117 | number 2 | February 2009 217 Research Foundry work cardiovascular and respira- tory disease as well as increased risk of lung cancer [Andjelkovich et al. 1990 to chemicals are remarkably lower than in the past (Bergamaschi et al. 2005), but particulate matter (PM

De Cindio, Fiorella

22

Production Specialist mFoundry needs a talented Production Specialist to work on our product development team. The  

E-Print Network [OSTI]

and research for new or complementary products areas. ∑ Support the sales and client services teams throughProduction Specialist mFoundry needs a talented Production Specialist to work on our product development team. The Mobile Production Specialist is responsible for providing graphic and technical

Ravikumar, B.

23

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

E-Print Network [OSTI]

Kunse, Safety Ehglneer s p Texas Empl oyer ~ s Insurance Ass ociat ion, Beaumont Division, Beaumont, Texas made it possible fox' the authox' to ' secure descriptions of patt accidents occurring at the planta concerned in thea prob1em TABLR... ACCIDE5fTS Fsis and conclusions dram froa accidents involving Rahu Foundry and Raehine Coapany froa August 1, 19/6 'so Jul+ 31 y 1953 a o e o e o e o o o e e 26 Conalns iona dram froa accidents involving Xren Castings, Incorporated fron Rarch 1...

Begnaud, Edward Marshall

1954-01-01T23:59:59.000Z

24

Toyota Collaborates with the ALS and Molecular Foundry  

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

25

Toyota Collaborates with the ALS and Molecular Foundry  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas ConchasPassiveSubmittedStatusButler Tina ButlerToday inm"Topo II:TowardsToyota

26

Elaine Chan Fosters ALS/Molecular Foundry Collaboration  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: Vegetation Proposed NewcatalystNeutronEnvironmentZIRKLEEFFECTS OF

27

Sustainability innovation foundry %3CU%2B2013%3E FY13 : merging research and operations.  

SciTech Connect (OSTI)

Sustainability is a critical national security issue for the U.S. and other nations. Sandia National Laboratories (SNL) is already a global leader in sustainability science and technology (SS&T) as documented in this report. This report documents the ongoing work conducted this year as part of the Sustainability Innovation Foundry (SIF). The efforts of the SIF support Sandia's national and international security missions related to sustainability and resilience revolving around energy use, water use, and materials, both on site at Sandia and externally. The SIF leverages existing Sandia research and development (R&D) in sustainability science and technology to support new solutions to complex problems. The SIF also builds on existing Sandia initiatives to support transformation of Sandia into a fully sustainable entity in terms of materials, energy, and water use. In the long term, the SIF will demonstrate the efficacy of sustainability technology developed at Sandia through prototyping and test bed approaches and will provide a common platform for support of solutions to the complex problems surrounding sustainability. Highlights from this year include the Sustainability Idea Challenge, improvements in facilities energy use, lectures and presentations from relevant experts in sustainability [Dr. Barry Hughes, University of Denver], and significant development of the Institutional Transformation (IX) modeling tools to support evaluation of proposed modifications to the SNL infrastructure to realize energy savings.

Mizner, Jack Harry,; Passell, Howard David; Keller, Elizabeth James Kistin; Gordon, Margaret Ellen; McNeish, Jerry A. [Sandia National Laboratories, Livermore, CA] [Sandia National Laboratories, Livermore, CA; Sullivan, Kristina [Sandia National Laboratories, Livermore, CA] [Sandia National Laboratories, Livermore, CA

2013-12-01T23:59:59.000Z

28

MACHINE AND FOUNDRY COMPANY  

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou$ EGcG ENERGYELIkNATIONHEALXH:LTS PlanLlr* Lr

29

Office of Sponsored Projects & Industry Partnerships AGREEMENT TYPES FOR USE OF THE MOLECULAR FOUNDRY  

E-Print Network [OSTI]

AGREEMENT (CRADA) - STANDARD · Incoming User data may be proprietary · User may keep their generated research results private (no expectation to publish) · For a standard CRADA, LBNL data generated is non Research and Development Agreement (CRADA) ­ NON-STANDARD Note: For Use in exceptional circumstances only

Lee, Jason R.

30

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...

31

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

Office of Science (SC) Website

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmosphericNuclear SecurityTensile Strain Switched5 IndustrialIsadore Perlman,BiosScience (SC)Supply and Demand ofThe Best ofThe

32

MECS 2006 - Foundries | Department of Energy  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious RankCombustion | Department of Energy Low-Temperature Combustion

33

Foundries (2010 MECS) | Department of Energy  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: Vegetation ProposedUsing ZirconiaPolicyFeasibilityFieldMinds" Give Forms (All forms

34

EA-1441: Environmental Assessment  

Broader source: Energy.gov [DOE]

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

35

EA-1441: Finding of No Significant Impact  

Broader source: Energy.gov [DOE]

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

36

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"

37

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

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou are here Home ¬Ľ SitesNJ 24Alexandria - VA 06

38

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

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou are here Home ¬Ľ SitesNJ 24Alexandria - VA

39

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

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou are here Home ¬ĽHill -ElmorePlant -OH 25TN

40

NERSC Helps Researchers Discover a Potential On-Off Switch for...  

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

at the Lawrence Berkeley National Laboratory's (Berkeley Lab) Molecular Foundry and Columbia University found that electrical resistance through a molecular junction-a...

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

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

E-Print Network [OSTI]

QCS@ ~ ~ BOB@ ~ ~~ AM. S Va&k iS pXQV3868 343 ~~~8 g QQ FBQ fG1t9@9@Q pM'8 QMlPLETED l1OLD FLASK (COPE AND DRAS) MGLDlNG EQU IP ME NT SCALE: I & I'-0 p1gllx8 2 $~&-A chta. e- '-"MLc'i'd fx~z "::i. '-0 st&W"'s are n~~ivAej ~i& the t8hlc'. ~w QQ PS+; . g...1 lETKO98~PIk~~ iARASIJQHMMT SgAHQAR98 FOB-TSRZi:" FOUNDiVi' OP='HkTXO%8 7 A MIG8 X8 by A~st, 1&3/2 A CCPaPkRXSOV "GF TXZ" STUDY STAg9AB3S '$739 @STSGQS T~S J~SgQ~gFS T STSSggggg. TGB TAKE FGiiPi, &QRY GPSSATXGNS The@, is...

Bruckart, Richard F

1952-01-01T23:59:59.000Z

42

Manufacturing Energy and Carbon Footprint - Sector: Foundries (NAICS 3315), January 2014 (MECS 2010)  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious RankCombustion | Department of Energy Low-TemperatureEnergyAll ManufacturingFood and

43

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

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou are here Home ¬Ľ SitesNJ 24Alexandria - VATerminal -

44

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

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou are here Home ¬Ľ SitesNJ 24Alexandria - VATerminal

45

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

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou are here Home ¬Ľ SitesNJ 24Alexandria -TX0-01Div

46

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

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou are here Home ¬ĽHill - NJFacility - University

47

DOE - Office of Legacy Management -- U S Pipe and Foundry Co - NJ 23  

Office of Legacy Management (LM)

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment ofof EnergyYou areDowntown Site - MOTracerlab Inc -TwinUTPipe and

48

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.

49

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 thisÖ (more)

Jiles, Allura

2013-01-01T23:59:59.000Z

50

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

51

Summer Series 2012 - Conversation with Omar Yaghi (LBNL Summer Lecture Series)  

SciTech Connect (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.

Yaghi, Omar

2012-07-11T23:59:59.000Z

52

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

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

55

Concrete international /JULY 2002 49 BY TARUN R. NAIK  

E-Print Network [OSTI]

with a binder and used to form molds for ferrous (iron and steel) and nonferrous (copper, aluminum, and brass) castings. The automotive industry generates the majority of foundry by-products. U.S. foundries create

Wisconsin-Milwaukee, University of

56

MFR PAPER 1038 Inexpensive plastic containers  

E-Print Network [OSTI]

is Raytheon Company, Foundry Ave., Waltham, MA 02154; John H. Green is a research micro- biologist, College

57

energy.gov/sunshot energy.gov/sunshot 18 February 2014  

E-Print Network [OSTI]

PV plants 12 #12;energy.gov/sunshotenergy.gov/sunshot 13 SunShot Main Focuses Tech To Market Soft Costs CSP Systems Integration Photovoltaics #12;energy.gov/sunshotenergy.gov/sunshot 14 PV Technology) 20 PV Technology - BRIDGE Dr. Brian E. Hardin (PLANT PV) Shaul Aloni (The Molecular Foundry) #12

Firestone, Jeremy

58

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

59

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

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

60

Global Energy Futures: With International Futures (IFs)  

SciTech Connect (OSTI)

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

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

Evaluation of Efficiency Activities in the Industrial Sector Undertaken in Response to Greenhouse Gas Emission Reduction Targets  

E-Print Network [OSTI]

industry (iron foundries, cold storage and refrigeration,Energy management Cold storage and refrigeration ? Newelectric power; heat/cold storage; heat pumps using ambient

Price, Lynn

2010-01-01T23:59:59.000Z

62

Evaluation of Efficiency Activities in the Industrial Sector Undertaken in Response to Greenhouse Gas Emission Reduction Targets  

E-Print Network [OSTI]

chemicals, light industry (iron foundries, cold storage andindustry ? Use of CHP ? Debottlenecking ? Increased production capacity ? Better use of production capacity ? Energy management Cold storage

Price, Lynn

2010-01-01T23:59:59.000Z

63

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

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

64

E-Print Network 3.0 - aluminium alloy modified Sample Search...  

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

other aluminium alloys and other aircraft materials such as stainless steel... aluminium smelters for conversion to aluminium-silicon foundry alloys. The paper seeks to...

65

E-Print Network 3.0 - aluminium alloy matrix Sample Search Results  

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

other aluminium alloys and other aircraft materials such as stainless steel... aluminium smelters for conversion to aluminium-silicon foundry alloys. The paper seeks to...

66

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

67

By-Products Utilization  

E-Print Network [OSTI]

-first Century, Hyderabad, India, February 1999. Department of Civil EngineeringandMechanics College) of foundry by-products, including foundry sand and slag. Most of these by-products are landfilled, primarily due to non-availability of economically attractive use options. Landfilling is not a desirable option

Wisconsin-Milwaukee, University of

68

Integration, Verification and Layout of a Complex Multimedia SOC  

E-Print Network [OSTI]

submicron semiconductor processing from the technology side together make system- on-chip (SOC) reality. On the other hand, semiconductor foundry has to expand its service scope from wafer manufacturing to mask, there is a need to bridge the gap between system houses and wafer foundry. We call such company SOC design service

Paris-Sud XI, Universitť de

69

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

70

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...

71

TechSpot on: Like Follow Most Popular  

E-Print Network [OSTI]

Could Be the Reason For Slow Networking (Tech Page One) First Completely 3D-Printed Working Loudspeaker to strong winds without sustaining any damage. A fabrication foundry in Taiwan has obtained exclusive rights

Chiao, Jung-Chih

72

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

73

Raw Encounters: Chinese Managers, African Workers and the Politics of Casualization in Africaís Chinese Enclaves  

E-Print Network [OSTI]

1,028 employees in the smelter, foundry, exploration anda shopping complex and a smelter which is in progressÖĒ 31new $220 million copper smelter in February 2007 was called

Lee, Ching Kwan

2009-01-01T23:59:59.000Z

74

An electron microscopy study of wear in polysilicon microelectromechanical systems in ambient air  

E-Print Network [OSTI]

in bulk silicon, can severely impact the durability and reliability of microelectromechanical system in the multiuser microelectromechanical system process MUMPs foundry and Sandia Ultra-planar, Multi-level MEMS

Ritchie, Robert

75

NOAA Selects Muskegon Lake as Habitat Focus Area  

E-Print Network [OSTI]

of the lumber era, several other industries were based there including chemical and petrochemical companies, foundries, a coal-fired power plant, and a paper mill. Muskegon Lake has suffered water quality concerns

76

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

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

77

E-Print Network 3.0 - ash transportation distance Sample Search...  

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

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

E-Print Network 3.0 - asme t23 alloys Sample Search Results  

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

and 7XXX aircraft alloys, swarf is sold off to scrap dealers and secondary... aluminium smelters for conversion to aluminium-silicon foundry alloys. The paper seeks to quantify...

80

Magnetismo Molecular (Molecular Magentism)  

SciTech Connect (OSTI)

The new synthesis processes in chemistry open a new world of research, new and surprising materials never before found in nature can now be synthesized and, as a wonderful result, observed a series of physical phenomena never before imagined. Among these are many new materials the molecular magnets, the subject of this book and magnetic properties that are often reflections of the quantum behavior of these materials. Aside from the wonderful experience of exploring something new, the theoretical models that describe the behavior these magnetic materials are, in most cases, soluble analytically, which allows us to know in detail the physical mechanisms governing these materials. Still, the academic interest in parallel this subject, these materials have a number of properties that are promising to be used in technological devices, such as in computers quantum magnetic recording, magnetocaloric effect, spintronics and many other devices. This volume will journey through the world of molecular magnets, from the structural description of these materials to state of the art research.

Reis, Mario S [Universidade Federal Fluminense, Brasil; Moreira Dos Santos, Antonio F [ORNL

2010-07-01T23:59:59.000Z

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.


81

Clean Metal Casting  

SciTech Connect (OSTI)

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

82

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

SciTech Connect (OSTI)

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-PI√ƒ ¬ƒ √‚ ¬Ę√ƒ ¬‚ √‚ ¬€ √ƒ ¬‚ √‚ ¬™ s: Von Richards, Jeffrey Smith

2012-07-31T23:59:59.000Z

83

By-Products Utilization  

E-Print Network [OSTI]

Presentationand Publicationat the CBIP International Conference onFly Ash Disposal & Utilization,New Delhi, India, January 1998 foundry sand and slag. Most of these by-products are landfilled, primarily due to non-availability of economically attractive use options. Landfilling is not a desirable option because it not only causes huge

Wisconsin-Milwaukee, University of

84

(Data in thousand metric tons unless otherwise noted) Domestic Production and Use: In 2009, clay and shale production was reported in 41 States. About 190 companies  

E-Print Network [OSTI]

44 CLAYS (Data in thousand metric tons unless otherwise noted) Domestic Production and Use: In 2009, clay and shale production was reported in 41 States. About 190 companies operated approximately 830% drilling mud, 17% foundry sand bond, 14% iron ore pelletizing, and 20% other uses; common clay--57% brick

85

(Data in thousand metric tons unless otherwise noted) Domestic Production and Use: In 2008, clay and shale production was reported in 41 States. About 190 companies  

E-Print Network [OSTI]

46 CLAYS (Data in thousand metric tons unless otherwise noted) Domestic Production and Use: In 2008, clay and shale production was reported in 41 States. About 190 companies operated approximately 830% drilling mud, 17% foundry sand bond, 14% iron ore pelletizing, and 20% other uses; common clay--57% brick

86

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.; GuzmŠn, 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

87

Measurement and Simulation of Distortion of a Steel Bracket Casting D. Galles and C. Beckermann  

E-Print Network [OSTI]

. Beckermann Mechanical and Industrial Engineering Department, University of Iowa, Iowa City, Iowa 52242 create interactions at the mold- metal interface and generate stresses. These stresses induce mechanical-consuming rework or scrapping of the part, significantly impacting the profitability of the foundry. A thorough

Beckermann, Christoph

88

2011 Minerals Yearbook U.S. Department of the Interior  

E-Print Network [OSTI]

of chromium chemicals and stainless steel. in 2011, oregon resources Corp. (orC) [a subsidiary of i Coos County, or, paleo-beach placer (heavy-mineral sand) deposits. in doing so, orC became the sole producer of foundry-grade chromite ore in the united States. orC chromite ore shipments were 5

89

ADVANCED MATERIALS & PROCESSES FEBRUARY 2011 25 These are the winning entries  

E-Print Network [OSTI]

of duplex stainless steel (material in accordance to ASTM A 890- 5A: Standard Specification for Castings Duplex Steel Etched with LBI Lukasz Boron Foundry Research Institute Krakow, Poland Microstructure Laboratory (PNNL) Richland, Wash. SEM microphotograph of corrosion products on X65 steel after 9 days

90

By-Products Utilization  

E-Print Network [OSTI]

PRACTICE By Rudolph N. Kraus, Tarun R. Naik, and Yoon-moon Chun Report No. CBU-2006-12 REP-611 April 2006 to be mined, cement continues to be manufactured or imported, and energy is consumed in the processing briefly describes the uses of coal ash, wood ash, and used foundry sand, in concrete. Typically, one

Wisconsin-Milwaukee, University of

91

By-Products Utilization  

E-Print Network [OSTI]

. Naik, Rudolph N. Kraus, Shiw S. Singh, Lori- Lynn C. Pennock, and Bruce Ramme Report No. CBU-2001 with numerous projects on the use of by-product materials including utilization of used foundry sand and fly ash;2 INTRODUCTION Wood FA is generated due to combustion of wood for energy production at pulp and paper mills, saw

Wisconsin-Milwaukee, University of

92

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

93

By-Products Utilization  

E-Print Network [OSTI]

Manager at the Illinois Clean Coal Institute (ICCI). He is involved in implementing and monitoring) 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 products

Wisconsin-Milwaukee, University of

94

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.

95

OPTIMIZATION OF TRANSIENT HEATER SETTINGS TO PROVIDE SPATIALLY UNIFORM HEATING IN  

E-Print Network [OSTI]

in foundries, baking ovens that cook food, infrared heating systems that cure painted surfaces, and rapidOPTIMIZATION OF TRANSIENT HEATER SETTINGS TO PROVIDE SPATIALLY UNIFORM HEATING IN MANUFACTURING PROCESSES INVOLVING RADIANT HEATING K. J. Daun, J. R. Howell, and D. P. Morton Department of Mechanical

Morton, David

96

Hall of Honor 2014: Pursuing Explanations, Discovering Robert Brooks  

E-Print Network [OSTI]

, and in education that inquiry must be guided by practicality, and that technological progress is useless without that inquiry must be guided by practicality, and that technological progress is useless without a dedication, but there is something more about his experience that earns his recognition in the Foundry Management & Technology Hall

Buehrer, R. Michael

97

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

98

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

99

Hardware Trojans in Wireless Cryptographic ICs  

E-Print Network [OSTI]

Partly because of design outsourcing and migration of fabrication foundries to low-cost areas across manufacturing defects but is not geared toward uncovering such ma- licious hardware modifications. Destructive milestone because it first demonstrated the utility of statistical analysis toward constructing effective

Makris, Yiorgos

100

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.


101

ANNUAL REPORT 2013 A Message from the Vice President  

E-Print Network [OSTI]

of AT&T Mobility, "When we locate a Foundry facility, our number one criterion is to be part and abandoned warehouses. A collaboration of university, business, and political leaders boldly transformed of Business, multidisciplinary research facilities, a global learning center to promote the exchange of ideas

Das, Suman

102

(Data in thousand metric tons of copper content unless otherwise noted) Domestic Production and Use: U.S. mine production of copper in 2013 increased by 4% to about 1.22 million tons,  

E-Print Network [OSTI]

manufacturers, foundries, and chemical plants, 11%; ingot makers,10%; and copper smelters and refiners, 548 COPPER (Data in thousand metric tons of copper content unless otherwise noted) Domestic Production and Use: U.S. mine production of copper in 2013 increased by 4% to about 1.22 million tons

103

(Data in thousand metric tons of copper content unless otherwise noted) Domestic Production and Use: Domestic mine production in 2006 rose to more than 1.2 million tons and was  

E-Print Network [OSTI]

manufacturers, foundries, and chemical plants, 12%; ingot makers, 10%; and copper smelters and refiners, 452 COPPER (Data in thousand metric tons of copper content unless otherwise noted) Domestic Mexico, Nevada, and Montana--accounted for 99% of domestic production; copper was also recovered at mines

104

Decoding Photosynthesis' Molecular Mysteries  

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

Decoding Photosynthesis' Molecular Mysteries Decoding the Molecular Mysteries of Photosynthesis Understanding the inner workings of photosynthesis is key to building new man-made...

105

Molecular information ratchets†  

E-Print Network [OSTI]

In the emerging aield of molecular machines, a molecular ratchet is a chemical system that allows the positional displacement of a submolecular component of be captured and directionally relea ...

Wilson, Adam Christopher

2012-11-28T23:59:59.000Z

106

Molecular electrostatic potentials by systematic molecular fragmentation  

SciTech Connect (OSTI)

A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water molecule in an internal cavity in the protein ubiquitin.

Reid, David M.; Collins, Michael A. [Research School of Chemistry, Australian National University, Canberra, ACT 0200 (Australia)] [Research School of Chemistry, Australian National University, Canberra, ACT 0200 (Australia)

2013-11-14T23:59:59.000Z

107

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

108

Accelerated molecular dynamics methods  

SciTech Connect (OSTI)

The molecular dynamics method, although extremely powerful for materials simulations, is limited to times scales of roughly one microsecond or less. On longer time scales, dynamical evolution typically consists of infrequent events, which are usually activated processes. This course is focused on understanding infrequent-event dynamics, on methods for characterizing infrequent-event mechanisms and rate constants, and on methods for simulating long time scales in infrequent-event systems, emphasizing the recently developed accelerated molecular dynamics methods (hyperdynamics, parallel replica dynamics, and temperature accelerated dynamics). Some familiarity with basic statistical mechanics and molecular dynamics methods will be assumed.

Perez, Danny [Los Alamos National Laboratory

2011-01-04T23:59:59.000Z

109

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.

110

Review of PennDOT Publication 408 for the use of recycled co-product materials: Summary recommendations. Final report  

SciTech Connect (OSTI)

The purpose of this project is to decrease the institutional or perceived institutional barriers for the use of recycled and co-product materials including glass, steel slag, foundry sand, fly ash, shingle tabs, reclaimed Portland cement concrete, and scrap tires in the Pennsylvania Department of Transportation`s (PennDOT) Publications 408, Commonwealth of Pennsylvania Department of Transportation Specifications. This report reviews potential uses of each material, identifies the project that used these materials, and provides direction for future specification development.

Van Tassel, E.L.; Tikalsky, P.J.; Christensen, D.W.

1999-04-30T23:59:59.000Z

111

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

112

Yield improvement and defect reduction in steel casting  

SciTech Connect (OSTI)

This research project investigated yield improvement and defect reduction techniques in steel casting. Research and technology development was performed in the following three specific areas: (1) Feeding rules for high alloy steel castings; (2) Unconventional yield improvement and defect reduction techniques--(a) Riser pressurization; and (b) Filling with a tilting mold; and (3) Modeling of reoxidation inclusions during filling of steel castings. During the preparation of the proposal for this project, these areas were identified by the High Alloy Committee and Carbon and Low Alloy Committee of the Steel Founders' Society of America (SFSA) as having the highest research priority to the steel foundry industry. The research in each of the areas involved a combination of foundry experiments, modeling and simulation. Numerous SFSA member steel foundries participated in the project through casting trials and meetings. The technology resulting from this project will result in decreased scrap and rework, casting yield improvement, and higher quality steel castings produced with less iteration. This will result in considerable business benefits to steel foundries, primarily due to reduced energy and labor costs, increased capacity and productivity, reduced lead-time, and wider use and application of steel castings. As estimated using energy data provided by the DOE, the technology produced as a result of this project will result in an energy savings of 2.6 x 10{sup 12} BTU/year. This excludes the savings that were anticipated from the mold tilting research. In addition to the energy savings, and corresponding financial savings this implies, there are substantial environmental benefits as well. The results from each of the research areas listed above are summarized.

Kent Carlson

2004-03-16T23:59:59.000Z

113

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

114

(Data in thousand metric tons, unless otherwise noted) Domestic Production and Use: In 1999, clays were produced in most States except Alaska, Delaware, Hawaii,  

E-Print Network [OSTI]

, and 32% other uses; bentonite--26% foundry sand bond, 23% pet waste absorbent, 20% drilling mud, 16% iron,710 Total3 43,000 43,100 41,800 41,600 42,200 Imports for consumption 35 45 64 86 97 Exports 4,680 4,830 5,080 5,230 4,700 Consumption, apparent 38,500 38,300 36,800 36,500 37,600 Price, average, dollars per ton

115

(Data in thousand metric tons, unless otherwise noted) Domestic Production and Use: In 1998, clays were produced in most States except Alaska, Delaware, Hawaii, Idaho,  

E-Print Network [OSTI]

% foundry sand bond, 23% drilling mud, 17% pet waste absorbent, 15% iron ore pelletizing, and 9% other uses,100 43,100 42,000 43,0003 Imports for consumption 36 35 45 64 75 Exports 4,620 4,680 4,830 5,080 5,100 Consumption, apparent 37,600 38,500 38,300 37,000 38,000 Price, average, dollars per ton: Ball clay 43 46 44

116

(Data in thousand metric tons, unless otherwise noted) Domestic Production and Use: In 2003, clay and shale production was reported in all States except Alaska,  

E-Print Network [OSTI]

; bentonite-- 25% pet waste absorbent, 21% drilling mud, 21% foundry sand bond, 15% iron ore pelletizing,300 Imports for consumption: Artificially activated clay and earth 17 18 21 27 20 Kaolin 57 63 114 158 275,980 Consumption, apparent 37,500 35,600 34,800 34,600 34,600 Price, average, dollars per ton: Ball clay 40 42 42

117

Heat Recovery From Arc Furnaces Using Water Cooled Panels  

E-Print Network [OSTI]

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...%. This expansion was centered around the melt department where the four existing 13MVA electric arc furnaces were augmented with two additional 13MVA arc furnaces. A waste heat recovery system was installed on all six of the arc furnaces which, with modifica...

Darby, D. F.

118

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 pollutis reduced, the burned portion of the molding sand is recovered for immediate reuse and savings in fuel and other energy is achieved. 5 figs.

Scheffer, K.D.

1984-07-03T23:59:59.000Z

119

Final Technical Report  

SciTech Connect (OSTI)

The Center for Advanced Biobased was created with funding supplied by the Department of Energy to study biobased alternatives to petroleum based materials used in the manufacture of foundry sand binders. The project was successful in developing two new biobased polymers that are based on renewable agricultural materials or abundant naturally occurring organic materials. The technology has the potential of replacing large amounts of chemicals produced from oil with environmentally friendly alternatives.

Thiel, Jerry; Giese, Scott R; Beckermann, Christoph; Combi, Joan; Yavorsky, James; Cannon, Fred

2009-09-30T23:59:59.000Z

120

HNCO in molecular clouds  

SciTech Connect (OSTI)

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

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

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

SciTech Connect (OSTI)

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

122

Substructured multibody molecular dynamics.  

SciTech Connect (OSTI)

We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James; Woolf, Thomas B. (Johns Hopkins University, Baltimore, MD); Lehoucq, Richard B.; Crozier, Paul Stewart; Ismail, Ahmed E.; Mukherjee, Rudranarayan M. (Rensselaer Polytechnic Institute, Troy, NY); Draganescu, Andrei I.

2006-11-01T23:59:59.000Z

123

Collector main replacement at Indianapolis Coke  

SciTech Connect (OSTI)

Indianapolis Coke is a merchant coke producer, supplying both foundry and blast furnace coke to the industry. The facility has three coke batteries: two 3 meter batteries, one Wilputte four divided and one Koppers Becker. Both batteries are underjet batteries and are producing 100% foundry coke at a net coking time of 30.6 hours. This paper deals with the No. 1 coke battery, which is a 72 oven, gun fired, 5 meter Still battery. No. 1 battery produces both foundry and blast furnace coke at a net coking rate of 25.4 hours. No. 1 battery was commissioned in 1979. The battery is equipped with a double collector main. Although many renovations have been completed to the battery, oven machinery and heating system, to date no major construction projects have taken place. Deterioration of the collector main was caused in part from elevated levels of chlorides in the flushing liquor, and temperature fluctuations within the collector main. The repair procedures are discussed.

Sickle, R.R. Van

1997-12-31T23:59:59.000Z

124

Statistical analysis of the mechanical properties of thin walled ductile iron castings  

SciTech Connect (OSTI)

Ductile iron castings have long been used in the automotive market. Ductile iron is inexpensive to produce and has desirable fracture resistance and mechanical properties. However, the weight of ductile iron is driving an effort to reduce wall thickness in order to increase fuel economy. Traditionally, cast iron has been cast into thick, bulky shapes. Reducing the section size of cast iron can be done, but pushes foundry practice into new areas. A consortium of foundries, foundry suppliers, and automotive manufacturers has been pursuing the use of thin walled ductile cast iron. This paper investigates the mechanical behavior of three experimental heats of thin-wall castings in order to evaluate property trends and limits. Castings as thin as 1.7 mm (0.07 in) have been successfully cast. The study was designed to investigate the effects of thickness and different casting heats on the dependent variables of ultimate tensile strength, yield strength, elongation-to-failure, reduction in area, and hardness. The ultimate tensile strength of the castings is found to increase as the casting thickness decreases. Conversely, the elongation-to-failure is found to decrease as the casting thickness decreases. Heat-to-heat differences were found, but they were usually within the scatter of the data.

Schrems, Karol K.; Hawk, Jeffrey A.; Dogan, Omer N.; Druschitz, A.P. (Intermet)

2003-01-01T23:59:59.000Z

125

Molecular Squares as Molecular Sieves: Size-Selective Transport Through  

E-Print Network [OSTI]

Molecular Squares as Molecular Sieves: Size-Selective Transport Through Porous-Membrane squares¬ļ: 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

126

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

127

Molecular Science Computing | EMSL  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary)morphinanInformation Desert Southwest Regionat Cornell Batteries & Fuel CellsModels fromMolecular Science

128

Molecular Beam Epitaxy | EMSL  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8Mistakes to Avoid MistakesResponseModernMolecular

129

Molecular Beam Kinetics | EMSL  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8Mistakes to AvoidKinetics Molecular Beam Kinetics

130

Assessment of Molecular Modeling & Simulation  

SciTech Connect (OSTI)

This report reviews the development and applications of molecular and materials modeling in Europe and Japan in comparison to those in the United States. Topics covered include computational quantum chemistry, molecular simulations by molecular dynamics and Monte Carlo methods, mesoscale modeling of material domains, molecular-structure/macroscale property correlations like QSARs and QSPRs, and related information technologies like informatics and special-purpose molecular-modeling computers. The panel's findings include the following: The United States leads this field in many scientific areas. However, Canada has particular strengths in DFT methods and homogeneous catalysis; Europe in heterogeneous catalysis, mesoscale, and materials modeling; and Japan in materials modeling and special-purpose computing. Major government-industry initiatives are underway in Europe and Japan, notably in multi-scale materials modeling and in development of chemistry-capable ab-initio molecular dynamics codes.

None

2002-01-03T23:59:59.000Z

131

Molecular Gas in Galaxies  

E-Print Network [OSTI]

Knowledge of the molecular component of the ISM is fundamental to understand star formation. The H2 component appears to dominate the gas mass in the inner parts of galaxies, while the HI component dominates in the outer parts. Observation of the CO and other lines in normal and starburst galaxies have questioned the CO-to-H2 conversion factor, and detection of CO in dwarfs have shown how sensitive the conversion f actor is to metallicity. Our knowledge has made great progress in recent years, because of sensitivity and spatial resolution improvements. Large-scale CO maps of nearby galaxies are now available, which extend our knowledge on global properties, radial gradients, and spiral structure of the molecular ISM. Millimetric interferometers reveal high velocity gradients in galaxy nuclei, and formation of embedded structures, like bars within bars. Galaxy interactions are very effective to enhance gas concentrations and trigger starbursts. Nuclear disks or rings are frequently observed, that concentrate the star formation activity. Since the density of starbursting galaxies is strongly increasing with redshift, the CO lines and the mm dust emission are a privileged tool to follow evolution of galaxies and observe the ISM dynamics at high redshift: they could give an answer about the debated question of the star-formation history, since many massive remote starbursts could be dust-enshrouded.

F. Combes

2000-07-21T23:59:59.000Z

132

QSAR of Progestogens: Use of a Priori and Computed Molecular Descriptors and Molecular Graphics  

E-Print Network [OSTI]

QSAR of Progestogens: Use of a Priori and Computed Molecular Descriptors and Molecular Graphics) and molecular graphics and modeling descriptors were employed. Mo- lecular graphics and modeling studies

Ferreira, M√°rcia M. C.

133

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

134

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 theÖ (more)

Becker, Kelly

2008-01-01T23:59:59.000Z

135

Introduction to Accelerated Molecular Dynamics  

SciTech Connect (OSTI)

Molecular Dynamics is the numerical solution of the equations of motion of a set of atoms, given an interatomic potential V and some boundary and initial conditions. Molecular Dynamics is the largest scale model that gives unbiased dynamics [x(t),p(t)] in full atomistic detail. Molecular Dynamics: is simple; is 'exact' for classical dynamics (with respect to a given V); can be used to compute any (atomistic) thermodynamical or dynamical properties; naturally handles complexity -- the system does the right thing at the right time. The physics derives only from the interatomic potential.

Perez, Danny [Los Alamos National Laboratory

2012-07-10T23:59:59.000Z

136

Steric effects in molecular adsorption  

SciTech Connect (OSTI)

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

137

Modeling Molecular Dynamics from Simulations  

SciTech Connect (OSTI)

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

138

Sandia National Laboratories: Molecular Geochemistry  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmosphericNuclear Security Administration the1 -theErik Spoerke SSLS ExhibitIowaLosSandiaManagementMolecular Geochemistry Molecular

139

Molecular weight and molecular weight distribution of kraft lignins  

SciTech Connect (OSTI)

Kraft lignins are the lignin degradation products from kraft pulping. They are complex, heterogeneous polymers with some polar character. The molecular weight of kraft lignins greatly affect the physical properties of black liquors, and are of primary importance in separation from black liquor and in evaluating potential uses. Several purified kraft lignins from slash pine were analyzed for number average molecular weight by vapor pressure osmometry (VPO), for weight average molecular weight by low angle laser light scattering (LALLS), and for the molecular weight distribution by high temperature size exclusion chromatography (SEC). The lignins were run in tetrahydrofuran (THF), N,N-dimethyl formamide (DMF), DMF with 0.1M LiBr, and pyridine at conditions above the Theta temperature. Experimental methods are discussed. The results show that VPO may be used to determine M[sub n] for kraft lignins if the purity of the lignins and the identity of the impurities are known. LALLS can be used to determine M[sub w] for kraft lignins if measurements are made at or above the Theta temperature of the lignin-solvent pair. SEC should be used at temperatures at, or above, the Theta temperature of the lignin-solvent pair. Size separation is highly dependent on the solvent used, and DMF is a much better solvent than THF for high temperature SEC. Future work using moment resolution procedures to derive an accurate calibration curve are also discussed.

Schmidl, W.; Dong, D.; Fricke, A.L. (Univ. of Florida, Gainesville, FL (United States))

1990-01-01T23:59:59.000Z

140

RMP Colloquia Modeling molecular motors  

E-Print Network [OSTI]

The authors present general considerations and simple models for the operation of isothermal motors at small structural differences from the usual Carnot engines. Turning to more explicit models for a single motorRMP Colloquia Modeling molecular motors Frank Ju®licher,* Armand Ajdari, and Jacques Prost

JŁlicher, Frank

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

aluminophosphate molecular sieves: Topics by E-print Network  

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

performing ethyleneethane (C?H?C?H?) separation carbon molecular sieve (CMS) dense film membranes. (more) Rungta, Meha 2012-01-01 15 Molecular Squares as Molecular Sieves:...

142

aluminophosphate molecular sieve: Topics by E-print Network  

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

performing ethyleneethane (C?H?C?H?) separation carbon molecular sieve (CMS) dense film membranes. (more) Rungta, Meha 2012-01-01 15 Molecular Squares as Molecular Sieves:...

143

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

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

DFT calculations on molecular clusters and electrode surfaces, reactive molecular dynamics simulations allowing modeling of SEI formation, and classical molecular dynamics...

144

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.

145

Master of Molecular and cellular biology  

E-Print Network [OSTI]

Master of Molecular and cellular biology From molecular developmental biology to biomedicine, evolution and systems biology ¬©UPMC-Directiondelacommunication-√©ditionF√?VRIER2010-Imprimerie Biol, Development of marine organisms, Senior Lab practical Or Systems Biology -Barcelona: IEO Omics

Arleo, Angelo

146

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.

147

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

148

Transient Dynamics in Molecular Junctions: Coherent Bichromophoric Molecular Electron Pumps  

E-Print Network [OSTI]

The possibility of using single molecule junctions as electron pumps for energy conversion and storage is considered. It is argued that the small dimensions of these systems enable to make use of unique intra-molecular quantum coherences in order to pump electrons between two leads and to overcome relaxation processes which tend to suppress the pumping efficiency. In particular, we demonstrate that a selective transient excitation of one chromophore in a bi-chromophoric donor-bridge-acceptor molecular junction model yields currents which transfer charge (electron and holes) unevenly to the two leads in the absence of a bias potential. The utility of this mechanism for charge pumping in steady state conditions is proposed.

Roie Volkovich; Uri Peskin

2010-12-01T23:59:59.000Z

149

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

150

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

151

Journal of Molecular Graphics and Modelling 21 (2003) 499515 A priori molecular descriptors in QSAR  

E-Print Network [OSTI]

Journal of Molecular Graphics and Modelling 21 (2003) 499­515 A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors II. Molecular graphics and modeling Rudolf Kiralj, Márcia M; accepted 14 November 2002 Abstract Molecular graphics and modeling methods illustrated the chemical

Ferreira, M√°rcia M. C.

152

Molecular engineering with bridged polysilsesquioxanes  

SciTech Connect (OSTI)

Bridged polysilsesquioxanes are a class of hybrid organic-inorganic materials that permit molecular engineering of bulk properties including porosity. Prepared by sol-gel polymerization of monomers with two or more trialkoxysilyl groups, the materials are highly cross-linked amorphous polymers that are readily obtained as gels. The bridging configuration of the hydrocarbon group insures that network polymers are readily formed and that the organic functionality is homogeneously distributed throughout the polymeric scaffolding at the molecular level. This permits the bulk properties, including surface area, pore size, and dielectric constant to be engineered through the selection of the bridging organic group. Numerous bridging groups have been incorporated. This presentation will focus on the effects that the length, flexibility, and substitution geometry of the hydrocarbon bridging groups have on the properties of the resulting bridged polysilsesquioxanes. Details of the preparation, characterization, and some structure property relationships of these bridged polysilsesquioxanes will be given.

LOY,DOUGLAS A.; SHEA,KENNETH J.

2000-05-09T23:59:59.000Z

153

Molecular gas and AGN fueling  

E-Print Network [OSTI]

CO emission, tracing the molecular content and distribution in galaxies, is a privileged tool to trace gas towards the nucleus, since the HI tracer is in general depleted there. A review is done of recent CO line observations, with sufficient spatial resolution to indicate the morphology and kinematics of the gas near the nucleus. The puzzling result that nuclei presently observed in an active phase have little sign of fueling, is discussed.

F. Combes

2003-08-01T23:59:59.000Z

154

Molecular Science Computing: 2010 Greenbook  

SciTech Connect (OSTI)

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 EMSLís 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

155

New designs in the reconstruction of coke-sorting systems  

SciTech Connect (OSTI)

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

156

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

157

(Data in thousand metric tons, unless otherwise noted) Domestic Production and Use: In 2000, clays were produced in all States except Alaska, Delaware, Hawaii, Idaho,  

E-Print Network [OSTI]

% sanitaryware, 10% pottery, and 37% other uses; bentonite--24% foundry sand bond, 22% pet waste absorbent, 18,530 Kaolin 9,180 9,280 9,450 9,160 8,870 Total3 43,100 41,800 41,600 42,200 40,700 Imports for consumption 45 64 86 90 97 Exports 4,830 5,080 5,230 4,800 5,060 Consumption, apparent 38,300 36,800 36,500 37

158

Multipollutant Removal with WOWCleanģ System  

E-Print Network [OSTI]

.1% Cement 3.2% Foundries 13.3% Pulp & Paper 8.3% Incineration 23.8% 945 189 94 48 E l e c t r i c i t y P o w e r C a p a c i t y - G W Renewable Energy includes hydro, geothermal, municipal waste (MSW...), biomass, solar & wind Hydro comprises the largest percentage of the total Waste Heat recovery is the largest source of untapped and easily available energy in the US Reference: EIA Annual Energy Outlook 2005 Capture 20% of Waste Heat Primary...

Romero, M.

2010-01-01T23:59:59.000Z

159

Energy Systems Technology - A Development in Experiential Learning  

E-Print Network [OSTI]

outside I make a smooth transition away from the Hamilton but Mohawk is the only college in fossil fuels on which we have become so Ontario, or in Canada, to offer this pro dependent. The theme of this conference is gram. conservation through energy... and shorter certificate programs. of the Steel Company of Canada and Dominion These colleges, unlike many in other parts Foundries and Steel, the two largest pro of Canada and in the United States, do not ducers of steel in Canada. Firestone, function...

Tumber, A. J.

1980-01-01T23:59:59.000Z

160

Journal of Molecular Graphics and Modelling 21 (2003) 435448 A priori molecular descriptors in QSAR: a case of  

E-Print Network [OSTI]

Journal of Molecular Graphics and Modelling 21 (2003) 435­448 A priori molecular descriptors- panion paper, Part II, which interprets a priori molecular descriptors in terms of molecular graphics

Ferreira, M√°rcia M. C.

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

Introduction to Molecular Dynamics and Accelerated Molecular Dynamics  

SciTech Connect (OSTI)

We first introduce classical molecular dynamics (MD) simulations. We discuss their main constituents - the interatomic potentials, the boundary conditions, and the integrators - and the discuss the various ensembles that can be sampled. We discuss the strengths and weaknesses of MD, specifically in terms of time and length-scales. We then move on to discuss accelerated MD (AMD) methods, techniques that were designed to circumvent the timescale limitations of MD for rare event systems. The different methods are introduced and examples of use given.

Perez, Danny [Los Alamos National Laboratory

2012-06-25T23:59:59.000Z

162

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

163

Molecular Science Computing Help | EMSL  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8Mistakes to AvoidKineticsMolecular Science

164

Molecular Science Computing Policies | EMSL  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8Mistakes to AvoidKineticsMolecular

165

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

166

Molecular Characterization of Biomass Burning Aerosols Using...  

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

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

167

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

168

Molecular Characterization of Nitrogen Containing Organic Compounds...  

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

Nitrogen Containing Organic Compounds in Biomass Burning Aerosols Using High Resolution Mass Molecular Characterization of Nitrogen Containing Organic Compounds in Biomass Burning...

169

Molecular biology of signal transduction in plants  

SciTech Connect (OSTI)

This volume contains abstracts of oral presentations and poster sessions of the 1991 Cold Springs Harbor Meeting entitled Molecular Biology of Signal Transduction in Plants.

Not Available

1991-01-01T23:59:59.000Z

170

Molecular dynamics simulation of threshold displacement energies...  

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

experimental estimates in ceramics. Citation: Moreira PA, R Devanathan, J Yu, and WJ Weber.2009."Molecular dynamics simulation of threshold displacement energies in...

171

Molecular Beam Epitaxy, Multi-source | EMSL  

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

172

Molecular architecture and functionalization of graphene surface...  

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

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

173

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...

174

A Molecular Dynamics Investigation of Hydrolytic Polymerization...  

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

Hydrolytic Polymerization in a Metal-Hydroxide Gel. A Molecular Dynamics Investigation of Hydrolytic Polymerization in a Metal-Hydroxide Gel. Abstract: The early stages of the...

175

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 toÖ (more)

Nantalaksakul, Arpornrat

2009-01-01T23:59:59.000Z

176

Molecular Biology The molecular biology major at Stetson University is designed for  

E-Print Network [OSTI]

Molecular Biology The molecular biology major at Stetson University is designed for students interested in the interface between the life sciences and physical sciences. Molecular biology is an interdisciplinary science that uses the techniques of biology and chemistry to examine genetic inheritance

Miles, Will

177

Computational methods for molecular docking  

SciTech Connect (OSTI)

This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. Recently, it has been demonstrated that the knowledge of the three-dimensional structure of the protein can be used to derive new protein ligands with improved binding properties. This tutorial focuses on the following questions: What is its binding affinity toward a particular receptor? What are putative conformations of a ligand at the binding site? What are the similarities of different ligands in terms of their recognition capabilities? Where and in which orientation will a ligand bind to the active site? How is a new putative protein ligand selected? An overview is presented of the algorithms which are presently used to handle and predict protein-ligand interactions and to dock small molecule ligands into proteins.

Klebe, G. [BASF AG, Ludwigshafen (Germany); Lengauer, T.

1995-12-31T23:59:59.000Z

178

Optimal prediction in molecular dynamics  

E-Print Network [OSTI]

Optimal prediction approximates the average solution of a large system of ordinary differential equations by a smaller system. We present how optimal prediction can be applied to a typical problem in the field of molecular dynamics, in order to reduce the number of particles to be tracked in the computations. We consider a model problem, which describes a surface coating process, and show how asymptotic methods can be employed to approximate the high dimensional conditional expectations, which arise in optimal prediction. The thus derived smaller system is compared to the original system in terms of statistical quantities, such as diffusion constants. The comparison is carried out by Monte-Carlo simulations, and it is shown under which conditions optimal prediction yields a valid approximation to the original system.

Benjamin Seibold

2008-08-22T23:59:59.000Z

179

Photoassociative molecular spectroscopy for atomic radiative lifetimes.  

E-Print Network [OSTI]

very far apart, in so-called long- range molecular states, their mutual interaction is ruled by plain atomic properties. The high- resolution spectroscopic study of some molecular excited states populated by photoassociation of cold atoms (photoassociative spectroscopy) gives a good illustration of this property

Boyer, Edmond

180

Electron localization following attosecond molecular photoionization  

E-Print Network [OSTI]

- second pump­probe strategies as a powerful tool for investigating the complex molecular dynamics , their use in studying atomic photo- excitation and photoionization6,7 and electron dynamics in solids8 has and biomolecular complexes11,12 . Extremely fast molecular dynamics involving electron correlation can also

Kling, Matthias

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

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.

182

Molecular interactions with ice: Molecular embedding, adsorption, detection, and release  

SciTech Connect (OSTI)

The interaction of atomic and molecular species with water and ice is of fundamental importance for chemistry. In a previous series of publications, we demonstrated that translational energy activates the embedding of Xe and Kr atoms in the near surface region of ice surfaces. In this paper, we show that inert molecular species may be absorbed in a similar fashion. We also revisit Xe embedding, and further probe the nature of the absorption into the selvedge. CF{sub 4} molecules with high translational energies (?3 eV) were observed to embed in amorphous solid water. Just as with Xe, the initial adsorption rate is strongly activated by translational energy, but the CF{sub 4} embedding probability is much less than for Xe. In addition, a larger molecule, SF{sub 6}, did not embed at the same translational energies that both CF{sub 4} and Xe embedded. The embedding rate for a given energy thus goes in the order Xe > CF{sub 4} > SF{sub 6}. We do not have as much data for Kr, but it appears to have a rate that is between that of Xe and CF{sub 4}. Tentatively, this order suggests that for Xe and CF{sub 4}, which have similar van der Waals radii, the momentum is the key factor in determining whether the incident atom or molecule can penetrate deeply enough below the surface to embed. The more massive SF{sub 6} molecule also has a larger van der Waals radius, which appears to prevent it from stably embedding in the selvedge. We also determined that the maximum depth of embedding is less than the equivalent of four layers of hexagonal ice, while some of the atoms just below the ice surface can escape before ice desorption begins. These results show that energetic ballistic embedding in ice is a general phenomenon, and represents a significant new channel by which incident species can be trapped under conditions where they would otherwise not be bound stably as surface adsorbates. These findings have implications for many fields including environmental science, trace gas collection and release, and the chemical composition of astrophysical icy bodies in space.

Gibson, K. D.; Langlois, Grant G.; Li, Wenxin; Sibener, S. J., E-mail: s-sibener@uchicago.edu [The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States); Killelea, Daniel R. [Department of Chemistry and Biochemistry, Loyola University Chicago, 1068 W. Sheridan Ave., Chicago, Illinois 60660 (United States)

2014-11-14T23:59:59.000Z

183

Molecular gas in nearby elliptical radio galaxies  

E-Print Network [OSTI]

Powerful radio-AGN are hosted by massive elliptical galaxies which are usually very poor in molecular gas. Nevertheless the central Black Hole (BH) needs molecular gas for the nuclear activity. Thus it is important to study the origin, the distribution and the kinematics of the molecular gas in such objects. We have performed at the IRAM-30m telescope a survey of the CO(1-0) and CO(2-1) emission in the most powerful radio galaxies of the Local Universe, selected only on the basis of their radio continuum fluxes. The main result of that survey is the low content in molecular gas of such galaxies compared to Seyfert galaxies. The median value of the molecular gas mass is 4x10^8 Msun. Moreover, the CO spectra indicate the presence of a central molecular gas disk in some of these radio galaxies. We complemented this survey with photometric data of SPITZER and IRAS fluxes with the purpose to study the dust and its relation with the molecular gas and AGN.

B. Ocana-Flaquer; S. Leon; J. Lim; F. Combes; Dinh-V-Trung

2008-03-31T23:59:59.000Z

184

Reactions of small molecular systems  

SciTech Connect (OSTI)

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

185

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

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

186

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

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

187

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

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

188

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

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

189

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

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

190

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

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

191

Combined Quantum Mechanical and Molecular Mechanics Studies of...  

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

192

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

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

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

193

Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial...  

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

Simulation of the AgClElectrolyte Interfacial Capacity. Molecular Dynamics Simulation of the AgClElectrolyte Interfacial Capacity. Abstract: Molecular dynamics simulation of the...

194

Comparative molecular dynamics analysis of tapasin-dependent...  

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

molecular dynamics analysis of tapasin-dependent and -independent MHC class I alleles. Comparative molecular dynamics analysis of tapasin-dependent and -independent MHC class I...

195

Functionalized Graphene Sheets as Molecular Templates for Controlled...  

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

196

Food equipment manufacturer takes a slice out of its scrap rate  

SciTech Connect (OSTI)

The PMI Food Equipment Group began manufacturing circular slicer knives for its commercial Hobart line of slicers in the early 1930s. The company manufacturers the only cast knife in the food industry. The cast knives offer superior edge retention and overall corrosion resistance. The slicer knives are cast in PMI`s foundry. The casting process sometimes produces shrinkage voids or gas bubbles in the knife blank. Surface discontinuities often do not appear until rough cutting or final machining, i.e., after several hours of value-added manufacturing. Knife blanks with these discontinuities were scrapped and sent back to the foundry for remelting. To scrap the knives at that point meant the cost for casting plus the value-added machining added up to a considerable amount. Weld repair allows the recovery of casting and machining expenses equal to a significant percentage of the total manufacturing cost of slicer knives. Repair costs include welding, grinding, shipping, surface finishing and material handling. Other good applications for this GMAW-P process include repair of jet engine components, rotating process industry equipment, and hardfacing of cutting tools and dies. In addition, dissimilar metals and any material that is heat treated to develop its properties such as precision investment castings are excellent applications. The low resultant distortion, elimination of postweld heat treatment and non-line-of-site welding capability solves thin wall, limited access and precision machined component repair challenges.

Bernard, D.; Hannahs, J. [PMI Food Equipment Group, Troy, OH (United States); Carter, M. [MicroWeld Engineering, Worthington, OH (United States)

1996-09-01T23:59:59.000Z

197

Heat Treatment Procedure Qualification for Steel Castings  

SciTech Connect (OSTI)

The science of heat treatment has been well studied and is the basis from which existing specifications and practices for the heat treatment of steel castings have been developed. Although these existing specifications address the general needs of steel castings to be heat-treated, they do not take into account the variability in the parameters that govern the processes. The need for a heat treatment qualification procedure that accounts for this variability during heat treatment is an important step toward heat treatment quality assurance. The variability in temperatures within a heat treatment furnace is one such variable that a foundry has to contend with in its day-to-day activity. Though specifications indicate the temperatures at which a particular heat treatment has to be conducted, heat treatment specifications do not adequately account for all aspects of heat treatment quality assurance. The heat treatment qualification procedure will comprise of a robust set of rules and guidelines that ensure that foundries will still be able to operate within the set of constraints imposed on them by non-deterministic elements within the processes.

Professor Robert C. Voigt

2003-02-02T23:59:59.000Z

198

ENHANCED HYDROGEN ECONOMICS VIA COPRODUCTION OF FUELS AND CARBON PRODUCTS  

SciTech Connect (OSTI)

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

199

Environmental Molecular Sciences Laboratory 2007 Annual Report  

SciTech Connect (OSTI)

This annual report provides details on the research conducted at the Environmental Molecular Sciences Laboratory in Fiscal Year 2007 and path forward for capability upgrades in Fiscal Year 2008.

Showalter, Mary Ann; Foster, Nancy S.

2008-03-19T23:59:59.000Z

200

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.


201

12.458 Molecular Biogeochemistry, Fall 2006  

E-Print Network [OSTI]

This course covers all aspects of molecular biosignatures from their pathways of lipid biosynthesis, the distribution patterns of lipid biosynthetic pathways with regard to phylogeny and physiology, isotopic contents, ...

Summons, Roger

202

Combinatorial molecular optimization of cement hydrates  

E-Print Network [OSTI]

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

Abdolhosseini Qomi, Mohammad

203

Molecular Simulation of Nanofluids Mark J. Biggs  

E-Print Network [OSTI]

Molecular Simulation of Nanofluids Mark J. Biggs School of Chemical Engineering, The University of Adelaide, South Australia, Australia, 5005. mark.biggs@adelaide.edu.au Models of nanofluid systems ­ which

Adler, Joan

204

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

205

Novel molecular architectures from iptycene polymers  

E-Print Network [OSTI]

This thesis explored the incorporation of iptycenes into polymers as a means to enhance the mechanical properties. Iptycene structures were targeted because they possess a unique structural property called internal molecular ...

Tsui, Nicholas T. (Nicholas Tang)

2007-01-01T23:59:59.000Z

206

WANTED: Undergraduate Research Assistant Betelgeuse's Molecular Inventory  

E-Print Network [OSTI]

WANTED: Undergraduate Research Assistant Betelgeuse's Molecular Inventory GHRS Pre-COSTAR LSA G140L Assistant Opportunity We are seeking an undergraduate research assistant to help make an inventory

Harper, Graham

207

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

208

Mapping molecular dynamics computations to hypercubes  

E-Print Network [OSTI]

December 1993 Major Subject: ('omputer Science MAPPING MOLECULAR DYNAMICS COMPUTATIONS TO HYPERCUBES A Thesis by VAMSEE IvRISHNA LAIvAMSANI Submitted to Texas AX. 'M University in partial fnlfillment of the requirements for the degree of lv... for systematic modeling, mapping and perfornianrc analysis of a Grand Challenge application problein in computational biology called Moleru- lar Dynamics S&tnufat&un uj Proteins Molecular Dynamics (MD) is an important techn&que used m computational...

Lakamsani, Vamsee Krishna

1993-01-01T23:59:59.000Z

209

Assembling, analyzing, refining, and cataloging molecular interaction network  

E-Print Network [OSTI]

ASSEMBLING, ANALYZING, REFINING, AND CATALOGING MOLECULARASSEMBLING, ANALYZING, REFINING, AND CATALOGING MOLECULAR

Mak, Huajiang Craig

2008-01-01T23:59:59.000Z

210

Molecular Biology Major www.biology.pitt.edu  

E-Print Network [OSTI]

Molecular Biology Major www.biology.pitt.edu Revised: 07/2012 Molecular biology emphasizes question, whether in biochemistry, cell biology, developmental biology, or some other biological discipline, applies molecular biology, often as the prime approach, in its solution. Biochemical and molecular

Jiang, Huiqiang

211

The Application of XML Languages for Integrating Molecular Resources  

E-Print Network [OSTI]

The Application of XML Languages for Integrating Molecular Resources Content 1) The Application of XML Languages for Integrating Molecular Resources 2) Georgios V. Gkoutos,a Peter Murray-Rust,b Henry S of Molecular Resources 7) Molecular Integration based on XML 8) The ChemDig Project 9) Chemical Markup Language

Rzepa, Henry S.

212

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

L√ľbeck, Universit√§t zu

213

Determining the Overpotential for a Molecular Electrocatalyst  

SciTech Connect (OSTI)

ďThe additional potential (beyond the thermodynamic requirement) needed to drive a reaction at a certain rate is called the overpotential.Ē1 Over the last decade there has been considerable interest in the design and testing of molecular electrocatalysis for the interconversion of renewable energy and chemical fuels.2-5 One of the primary motivations for such research is the replacement of expensive and rare precious metal catalysts, such as platinum, with cheaper, more abundant metals.2,6-8 To become competitive with current electrocatalytic energy conversion technologies, new catalysts must be robust, fast, and energy-efficient. This last feature, the energy-efficiency, is dependent upon the overpotential. For molecular catalysts, the determination and reporting of overpotentials can be complicated by the frequent dependence on assumptions, especially when working in nonaqueous solvents. As overpotentials become lower, the meaningful comparison of molecular catalysts will require improved accuracy and precision. The intended purpose of this viewpoint is to provide a clear and concise description of overpotential and recommendation for its determination in molecular electrocatalysis. This material is based upon work supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences.

Appel, Aaron M.; Helm, Monte L.

2014-02-07T23:59:59.000Z

214

On the emergence of molecular structure  

SciTech Connect (OSTI)

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

215

Physics with fast molecular-ion beams  

SciTech Connect (OSTI)

Fast (MeV) molecular-ion beams provide a unique source of energetic projectile nuclei which are correlated in space and time. The recognition of this property has prompted several recent investigations of various aspects of the interactions of these ions with matter. High-resolution measurements on the fragments resulting from these interactions have already yielded a wealth of new information on such diverse topics as plasma oscillations in solids and stereochemical structures of molecular ions as well as a variety of atomic collision phenomena. The general features of several such experiments will be discussed and recent results will be presented.

Kanter, E.P.

1980-01-01T23:59:59.000Z

216

The Molecular Bond: October 2014 | EMSL  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmosphericNuclear SecurityTensile Strain Switched Ferromagnetism in Layered NbS2 andThe Molecular Bond: October 2014 The Molecular

217

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

218

Reaction dynamics in polyatomic molecular systems  

SciTech Connect (OSTI)

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

219

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

220

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

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

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

222

Brownian Ratchets: Molecular Separations in Lipid Bilayers  

E-Print Network [OSTI]

Brownian Ratchets: Molecular Separations in Lipid Bilayers Supported on Patterned Arrays Alexander van Oudenaarden and Steven G. Boxer* Brownian ratchets use a time-varying asymmetric potential that can be applied to separate diffusing particles or molecules. A new type of Brownian ratchet

Boxer, Steven G.

223

THERMODYNAMICS Molecular Simulation of Multicomponent Reaction  

E-Print Network [OSTI]

THERMODYNAMICS Molecular Simulation of Multicomponent Reaction and Phase Equilibria in MTBE Ternary System Martin Lisalī E. Hala Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals N1G 2W1, Canada Ivo Nezbeda E. Hala Laboratory of Thermodynamics, Institute of Chemical Process

Lisal, Martin

224

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

225

Molecular Cluster Perturbation Theory. I. Formalism  

E-Print Network [OSTI]

We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling 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/Aces4 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, lattice site dipole moments, and harmonic vibrational frequencies via explicit calculation of the bulk system for the polar and non-polar polymorphs of solid hydrogen fluoride. The explicit lattice size (without using any 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 and harmonic vibrational frequencies agree well with the existing literature.

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

2015-03-23T23:59:59.000Z

226

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

227

Molecular gas and the dynamics of galaxies  

E-Print Network [OSTI]

In this review, I discuss some highlights of recent research on molecular gas in galaxies; large-scale CO maps of nearby galaxies are being made, which extend our knowledge on global properties, radial gradients, and spiral structure of the molecular ISM. Very high resolution are provided by the interferometers, that reveal high velocity gradients in galaxy nuclei, and formation of embedded structures, like bars within bars. Observation of the CO and other lines in starburst galaxies have questioned the H2-to-CO conversion factor. Surveys of dwarfs have shown how the conversion factor depends on metallicity. The molecular content is not deficient in galaxy clusters, as is the atomic gas. Galaxy interactions are very effective to enhance gas concentrations and trigger starbursts. Nuclear disks or rings are frequently observed, that concentrate the star formation activity. Since the density of starbursting galaxies is strongly increasing with redshift, the CO lines are a privileged tool to follow evolution of galaxies and observe the ISM dynamics at high redshift: due to the high excitation of the molecular gas, the stronger high-$J$ CO lines are redshifted into the observable band, which facilitates the detection.

F. Combes

1999-02-01T23:59:59.000Z

228

Molecular Cell Signaling Motifs and Weber's Law  

E-Print Network [OSTI]

Molecular Cell Previews Signaling Motifs and Weber's Law James E. Ferrell, Jr.1,* 1Department that Weber's law of sensory perception may apply to a number of cell signaling processes. Most of us can shouting in our ear. This is the essence of Weber's law, put forward by the German physiologist Ernst Weber

229

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

230

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

231

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

232

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

233

Molecular Cluster Perturbation Theory. I. Formalism  

E-Print Network [OSTI]

We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling 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 polymorphs 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 and harmonic vibrational frequencies agree well with the existing literature.

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

2015-01-14T23:59:59.000Z

234

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

235

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

L√ľbeck, Universit√§t zu

236

Molecular Biology Basics Planning Restriction Enzyme Digests  

E-Print Network [OSTI]

Molecular Biology Basics Planning Restriction Enzyme Digests A. Checklist: Buffer type Addition of BSA Optimum temperature Number of units of enzyme B. Plan to digest DNA with an "excess" of enzyme activity. Plan for the "excess" to be divided between time of digestion and number of units of enzyme

Aris, John P.

237

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

238

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.

239

The Molecular Ingenuity of a Unique Fish Scale  

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

240

Princeton Diversity Programs in Molecular Biology and Quantitative & Computational Biology  

E-Print Network [OSTI]

CASE STUDY Princeton Diversity Programs in Molecular Biology and Quantitative & Computational Biology Author Princeton University Acknowledgments. Vides estius moluptaquis aut maxime vitin peroribus: Diversity Programs in Molecular Biology and Quantitative & Computational Biology Founded in 2007 in response

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

auf molecular imaging: Topics by E-print Network  

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

in molecular such as the use of 18 F-deox- yglucose in positron-emission tomography (PET) ima- ging. Molecular imaging McKenzie, Rick 3 Sparse image reconstruction for...

242

atherosclerosis molecular imaging: Topics by E-print Network  

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

in molecular such as the use of 18 F-deox- yglucose in positron-emission tomography (PET) ima- ging. Molecular imaging McKenzie, Rick 4 Sparse image reconstruction for...

243

OpenAtom -- Ab initio molecular dynamics package  

SciTech Connect (OSTI)

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

Roberto Car

2008-01-01T23:59:59.000Z

244

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

245

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

246

BE.462J Molecular Principles of Biomaterials, Spring 2003  

E-Print Network [OSTI]

Analysis and design at a molecular scale of materials used in contact with biological systems, including biotechnology and biomedical engineering. Topics include molecular interactions between bio- and synthetic molecules ...

Irvine, Darrell J.

247

QSAR, Molecular Graphics and Modeling Study on -Lactam Antibiotics as  

E-Print Network [OSTI]

QSAR, Molecular Graphics and Modeling Study on -Lactam Antibiotics as Substrates of the Multidrug of them in non-linear form. Molecular graphics and docking studies: 2D and 3D docking of some drugs

Ferreira, M√°rcia M. C.

248

Hydrodynamical simulations of the decay of high-speed molecular turbulence. I. Dense molecular regions  

E-Print Network [OSTI]

We present the results from three dimensional hydrodynamical simulations of decaying high-speed turbulence in dense molecular clouds. We compare our results, which include a detailed cooling function, molecular hydrogen chemistry and a limited C and O chemistry, to those previously obtained for decaying isothermal turbulence. After an initial phase of shock formation, power-law decay regimes are uncovered, as in the isothermal case. We find that the turbulence decays faster than in the isothermal case because the average Mach number remains higher, due to the radiative cooling. The total thermal energy, initially raised by the introduction of turbulence, decays only a little slower than the kinetic energy. We discover that molecule reformation, as the fast turbulence decays, is several times faster than that predicted for a non-turbulent medium. This is caused by moderate speed shocks which sweep through a large fraction of the volume, compressing the gas and dust. Through reformation, the molecular density and molecular column appear as complex patterns of filaments, clumps and some diffuse structure. In contrast, the molecular fraction has a wider distribution of highly distorted clumps and copious diffuse structure, so that density and molecular density are almost identically distributed during the reformation phase. We conclude that molecules form in swept-up clumps but effectively mix throughout via subsequent expansions and compressions.

Georgi Pavlovski; Michael D. Smith; Mordecai-Mark Mac Low; Alexander Rosen

2002-08-15T23:59:59.000Z

249

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

250

Achieving Energy Conservation in Poisson-Boltzmann Molecular Dynamics  

E-Print Network [OSTI]

1 Achieving Energy Conservation in Poisson-Boltzmann Molecular Dynamics: Accuracy and Precision University, Raleigh, NC 27695 Abstract Violation of energy conservation in Poisson-Boltzmann molecular is the observed violation of energy conservation in Poisson-Boltzmann molecular dynamics, in part due to its

Zhao, Hongkai

251

Classical density functional theory to tackle solvation in molecular liquids  

E-Print Network [OSTI]

We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary molecular solvent. This includes the prediction of the solvation free energies, as well as the characterization of the microscopic, three-dimensional solvent structure.

Jeanmairet, Guillaume; Sergiievskyi, Volodymyr; Borgis, Daniel

2015-01-01T23:59:59.000Z

252

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

253

Counting molecular-beam grown graphene layers  

SciTech Connect (OSTI)

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

254

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. PihlstrŲm

2004-05-14T23:59:59.000Z

255

Molecular Science Research Center, 1991 annual report  

SciTech Connect (OSTI)

During 1991, the Molecular Science Research Center (MSRC) experienced solid growth and accomplishment and the Environmental, and Molecular Sciences Laboratory (EMSL) construction project moved forward. We began with strong programs in chemical structure and dynamics and theory, modeling, and simulation, and both these programs continued to thrive. We also made significant advances in the development of programs in materials and interfaces and macromolecular structure and dynamics, largely as a result of the key staff recruited to lead these efforts. If there was one pervasive activity for the past year, however, it was to strengthen the role of the EMSL in the overall environmental restoration and waste management (ER/WM) mission at Hanford. These extended activities involved not only MSRC and EMSL staff but all PNL scientific and technical staff engaged in ER/WM programs.

Knotek, M.L.

1992-03-01T23:59:59.000Z

256

Self-doped molecular composite battery electrolytes  

DOE Patents [OSTI]

This invention is in solid polymer-based electrolytes for battery applications. It uses molecular composite technology, coupled with unique preparation techniques to render a self-doped, stabilized electrolyte material suitable for inclusion in both primary and secondary batteries. In particular, a salt is incorporated in a nano-composite material formed by the in situ catalyzed condensation of a ceramic precursor in the presence of a solvated polymer material, utilizing a condensation agent comprised of at least one cation amenable to SPE applications. As such, the counterion in the condensation agent used in the formation of the molecular composite is already present as the electrolyte matrix develops. This procedure effectively decouples the cation loading levels required for maximum ionic conductivity from electrolyte physical properties associated with condensation agent loading levels by utilizing the inverse relationship discovered between condensation agent loading and the time domain of the aging step.

Harrup, Mason K.; Wertsching, Alan K.; Stewart, Frederick F.

2003-04-08T23:59:59.000Z

257

Institute for Molecular Medicine Research Program  

SciTech Connect (OSTI)

The objectives of the project are the development of new Positron Emission Tomography (PET) imaging instrumentation, chemistry technology platforms and new molecular imaging probes to examine the transformations from normal cellular and biological processes to those of disease in pre-clinical animal models. These technology platforms and imaging probes provide the means to: 1. Study the biology of disease using pre-clinical mouse models and cells. 2. Develop molecular imaging probes for imaging assays of proteins in pre-clinical models. 3. Develop imaging assays in pre-clinical models to provide to other scientists the means to guide and improve the processes for discovering new drugs. 4. Develop imaging assays in pre-clinical models for others to use in judging the impact of drugs on the biology of disease.

Phelps, Michael E

2012-12-14T23:59:59.000Z

258

Molecular Science Research Center 1992 annual report  

SciTech Connect (OSTI)

The Molecular Science Research Center is a designated national user facility, available to scientists from universities, industry, and other national laboratories. After an opening section, which includes conferences hosted, appointments, and projects, this document presents progress in the following fields: chemical structure and dynamics; environmental dynamics and simulation; macromolecular structure and dynamics; materials and interfaces; theory, modeling, and simulation; and computing and information sciences. Appendices are included: MSRC staff and associates, 1992 publications and presentations, activities, and acronyms and abbreviations.

Knotek, M.L.

1994-01-01T23:59:59.000Z

259

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

260

Molecular Mechanism of Biological Proton Transport  

SciTech Connect (OSTI)

Proton transport across lipid membranes is a fundamental aspect of biological energy transduction (metabolism). This function is mediated by a Grotthuss mechanism involving proton hopping along hydrogen-bonded networks embedded in membrane-spanning proteins. Using molecular simulations, the authors have explored the structural, dynamic, and thermodynamic properties giving rise to long-range proton translocation in hydrogen-bonded networks involving water molecules, or water wires, which are emerging as ubiquitous H{sup +}-transport devices in biological systems.

Pomes, R.

1998-09-01T23:59:59.000Z

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.


261

Frontiers of NMR in Molecular Biology  

SciTech Connect (OSTI)

NMR spectroscopy is expanding the horizons of structural biology by determining the structures and describing the dynamics of blobular proteins in aqueous solution, as well as other classes of proteins including membrane proteins and the polypeptides that form the aggregates diagnostic of prion and amyloid diseases. Significant results are also emerging on DNA and RNA oligomers and their complexes with proteins. This meeting focused attention on key structural questions emanating from molecular biology and how NMR spectroscopy can be used to answer them.

NONE

1999-08-25T23:59:59.000Z

262

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

263

Molecular graphics approach to bacterial AcrB proteinb-lactam antibiotic molecular recognition in drug efflux mechanism  

E-Print Network [OSTI]

Molecular graphics approach to bacterial AcrB protein­b-lactam antibiotic molecular recognition graphics study of the pump components AcrB and TolC, 16 b-lactam antibiotics and 7 other substrates; Multidrug resistance; Molecular graphics; Vestibules; Pore 1. Introduction Transmembrane solute transporters

Ferreira, M√°rcia M. C.

264

QSAR de alguns inibidores peptdicos da enzima HIV-1 protease utilizando "a priori" descritores moleculares e molecular graphics  

E-Print Network [OSTI]

moleculares e molecular graphics Rudolf Kiralj (PQ), M√°rcia Miguel Castro Ferreira (PQ) rudolf-calculator count/calculation using only 1D and 2D chemical formula). A work on COMBINE (COMparative BINding Energy of molecular graphics, are discussed in terms both of the a priori approach and of the HIV-1 protease inhibitor

Ferreira, M√°rcia M. C.

265

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

266

Molecular Selectivity of Brown Carbon Chromophores  

SciTech Connect (OSTI)

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

267

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

268

Molecular modeling gives insight into nonionic surfactants  

SciTech Connect (OSTI)

This paper describes the study of a nonionic surfactant through the use of molecular modeling software. The surfactant was decyl alcohol capped with 8 moles of ethylene oxide. This nonionic surfactant is a strong water-wetting agent as well as a good aqueous foaming agent. Four molecular dynamics studies of a single surfactant molecule were conducted under the following conditions: at a water surface at 80 F; in bulk water at 260 F; in bulk hexane at 80 F; at a hexane/water interface at 80 F. The conformations of the surfactant were observed and compared to known solubility data. The results from molecular modeling dynamics calculations will provide new insights into the behavior of surfactant molecules at surfaces and interfaces. This methodology was also extended to aggregates of surfactants to promote understanding of wetting behavior and non-emulsification behavior. In this paper, two studies were performed involving aggregates: one in bulk water at 80 F and another in bulk water at 260 F.

Gdanski, R.

1995-11-01T23:59:59.000Z

269

Molecular Life Science | Daniel Loos | loos@mls.uni-luebeck.de IM FOCUS DAS LEBEN  

E-Print Network [OSTI]

Was ist Molecular Life Science? Hämoglobin. Protein Data Bank: 1HHO #12;Daniel Loos Molecular Life Science

L√ľbeck, Universit√§t zu

270

Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method  

SciTech Connect (OSTI)

The fully analytic energy gradient has been developed and implemented for the restricted open-shell HartreeĖFock (ROHF) method based on the fragment molecular orbital (FMO) theory for systems that have multiple open-shell molecules. The accuracy of the analytic ROHF energy gradient is compared with the corresponding numerical gradient, illustrating the accuracy of the analytic gradient. The ROHF analytic gradient is used to perform molecular dynamics simulations of an unusual open-shell system, liquid oxygen, and mixtures of oxygen and nitrogen. These molecular dynamics simulations provide some insight about how triplet oxygen molecules interact with each other. Timings reveal that the method can calculate the energy gradient for a system containing 4000 atoms in only 6 h. Therefore, it is concluded that the FMO-ROHF method will be useful for investigating systems with multiple open shells.

Nakata, Hiroya [Tokyo Institute of Technology; Schmidt, Michael W [Ames Laboratory; Fedorov, Dmitri G [National Institute of Advanced Industrial Science and Technology (AIST); Kitaura, Kazuo [Kobe University; Nakamura, Shinichiro [Nakamura Lab; Gordon, Mark S [Ames Laboratory

2014-10-16T23:59:59.000Z

271

Giant amplification of tunnel magnetoresistance in a molecular junction: Molecular spin-valve transistor  

SciTech Connect (OSTI)

Amplification of tunnel magnetoresistance by gate field in a molecular junction is the most important requirement for the development of a molecular spin valve transistor. Herein, we predict a giant amplification of tunnel magnetoresistance in a single molecular spin valve junction, which consists of Ru-bis-terpyridine molecule as a spacer between two ferromagnetic nickel contacts. Based on the first-principles quantum transport approach, we show that a modest change in the gate field that is experimentally accessible can lead to a substantial amplification (320%) of tunnel magnetoresistance. The origin of such large amplification is attributed to the spin dependent modification of orbitals at the molecule-lead interface and the resultant Stark effect induced shift in channel position with respect to the Fermi energy.

Dhungana, Kamal B.; Pati, Ranjit, E-mail: patir@mtu.edu [Department of Physics, Michigan Technological University, Houghton, Michigan 49931 (United States)

2014-04-21T23:59:59.000Z

272

Molecular beam studies of reaction dynamics  

SciTech Connect (OSTI)

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

273

Intrinsic Shapes of Molecular Cloud Cores  

E-Print Network [OSTI]

We conduct an analysis of the shapes of molecular cloud cores using recently compiled catalogs of observed axis ratios of individual cores mapped in ammonia or through optical selection. We apply both analytical and statistical techniques to deproject the observed axis ratios in order to determine the true distribution of cloud core shapes. We find that neither pure oblate nor pure prolate cores can account for the observed distribution of core shapes. Intrinsically triaxial cores produce distributions which agree with observations. The best-fit triaxial distribution contains cores which are more nearly oblate than prolate.

C. E. Jones; Shantanu Basu; John Dubinski

2001-01-08T23:59:59.000Z

274

Towards reproducible, scalable lateral molecular electronic devices  

E-Print Network [OSTI]

of a renaissance in recent years, due in part to the fact that silicon-based devices have continued to decrease in size towards molecular dimensions. Transistors have been fabricated with gate lengths as short as 3 nm [1], and a plethora of new... REFERENCES 1. Hyunjin Lee et al, 2006 Symposium on VLSI Technology, 58, 2006, DOI: 10.1109/VLSIT.2006.1705215 2. K. Tomioka, M. Yoshimura & T. Fukui, Nature, 488, 189 (2012) 3. G. Larrieu & X. ĖL. Han, Nanoscale, 5, 2437 (2013) 4. A. D. Franklin, S. O...

Durkan, Colm; Zhang, Qian

2014-08-26T23:59:59.000Z

275

Environmental Molecular Sciences Laboratory 2004 Annual Report  

SciTech Connect (OSTI)

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

276

Molecular Selectivity of Brown Carbon Chromophores. | EMSL  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: VegetationEquipment SurfacesResource ProgramModification and Application ofofMolecularSelectivity of

277

Accelerated Molecular Dynamics Methods | Department of Energy  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious Rank EERE:YearRound-Up fromDepartment of Energy 601Department ofEnergyDeploymentMolecular Dynamics

278

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

279

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

280

Molecular basis for amyloid-[beta] polymorphism  

SciTech Connect (OSTI)

Amyloid-beta (A{beta}) aggregates are the main constituent of senile plaques, the histological hallmark of Alzheimer's disease. A{beta} molecules form {beta}-sheet containing structures that assemble into a variety of polymorphic oligomers, protofibers, and fibers that exhibit a range of lifetimes and cellular toxicities. This polymorphic nature of A{beta} has frustrated its biophysical characterization, its structural determination, and our understanding of its pathological mechanism. To elucidate A{beta} polymorphism in atomic detail, we determined eight new microcrystal structures of fiber-forming segments of A{beta}. These structures, all of short, self-complementing pairs of {beta}-sheets termed steric zippers, reveal a variety of modes of self-association of A{beta}. Combining these atomic structures with previous NMR studies allows us to propose several fiber models, offering molecular models for some of the repertoire of polydisperse structures accessible to A{beta}. These structures and molecular models contribute fundamental information for understanding A{beta} polymorphic nature and pathogenesis.

Colletier, Jacques-Philippe; Laganowsky, Arthur; Landau, Meytal; Zhao, Minglei; Soriaga, Angela B.; Goldschmidt, Lukasz; Flot, David; Cascio, Duilio; Sawaya, Michael R.; Eisenberga, David (UCLA); (ESRF)

2011-10-19T23:59:59.000Z

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.


281

Nuclear molecular configurations in heavy ion collisions  

SciTech Connect (OSTI)

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

282

Magnetic Fields in Molecular Cloud Cores  

E-Print Network [OSTI]

Observations of magnetic field strengths imply that molecular cloud fragments are individually close to being in a magnetically critical state, even though both magnetic field and column density measurements range over two orders of magnitude. The turbulent pressure also approximately balances the self-gravitational pressure. These results together mean that the one-dimensional velocity dispersion $\\sigv$ is proportional to the mean \\Alf speed of a cloud $\\va$. Global models of MHD turbulence in a molecular cloud show that this correlation is naturally satisfied for a range of different driving strengths of the turbulence. For example, an increase of turbulent driving causes a cloud expansion which also increases $\\va$. Clouds are in a time averaged balance but exhibit large oscillatory motions, particularly in their outer rarefied regions. We also discuss models of gravitational fragmentation in a sheet-like region in which turbulence has already dissipated, including the effects of magnetic fields and ion-neutral friction. Clouds with near-critical mass-to-flux ratios lead to subsonic infall within cores, consistent with some recent observations of motions in starless cores. Conversely, significantly supercritical clouds are expected to produce extended supersonic infall.

Shantanu Basu

2004-10-22T23:59:59.000Z

283

Three Dimensional Molecular Imaging for Lignocellulosic Materials  

SciTech Connect (OSTI)

The development of high efficiency, inexpensive processing protocols to render biomass components into fermentable substrates for the sequential processing of cell wall components into fuels and important feedstocks for the biorefinery of the future is a key goal of the national roadmap for renewable energy. Furthermore, the development of such protocols depends critically on detailed knowledge of the spatial and temporal infiltration of reagents designed to remove and separate the phenylpropenoid heteropolymer (lignin) from the processable sugar components sequestered in the rigid cell walls of plants. A detailed chemical and structural understanding of this pre-enzymatic processing in space and time was the focus of this program. We worked to develop new imaging strategies that produce real-time molecular speciation information in situ; extract sub-surface information about the effects of processing; and follow the spatial and temporal characteristics of the molecular species in the matrix and correlate this complex profile with saccharification. Spatially correlated SIMS and Raman imaging were used to provide high quality, high resolution subcellular images of Miscanthus cross sections. Furthermore, the combination of information from the mass spectrometry and Raman scattering allows specific chemical assignments of observed structures, difficult to assign from either imaging approach alone and lays the foundation for subsequent heterocorrelated imaging experiments targeted at more challenging biological systems, such as the interacting plant-microbe systems relevant to the rhizosphere.

Bohn, Paul W.; Sweedler, Jonathan V.

2011-06-09T23:59:59.000Z

284

Final Report for Integrated Multiscale Modeling of Molecular Computing Devices  

SciTech Connect (OSTI)

In collaboration with researchers at Vanderbilt University, North Carolina State University, Princeton and Oakridge National Laboratory we developed multiscale modeling and simulation methods capable of modeling the synthesis, assembly, and operation of molecular electronics devices. Our role in this project included the development of coarse-grained molecular and mesoscale models and simulation methods capable of simulating the assembly of millions of organic conducting molecules and other molecular components into nanowires, crossbars, and other organized patterns.

Glotzer, Sharon C.

2013-08-28T23:59:59.000Z

285

Molecular Structure and Stability of Dissolved Lithium Polysulfide...  

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

Stability of Dissolved Lithium Polysulfide Species. Molecular Structure and Stability of Dissolved Lithium Polysulfide Species. Abstract: Ability to predict the solubility and...

286

Integrated Molecular Signature of Disease: Analysis of Influenza...  

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

of Disease: Analysis of Influenza Virus-Infected Macaques through Functional Genomics and Integrated Molecular Signature of Disease: Analysis of Influenza Virus-Infected...

287

Calculation of molecular free energies in classical potentials  

E-Print Network [OSTI]

Free energy calculations in molecular simulations are used to predict the strength of molecular processes such as binding and solvation. We present an accurate and complete calculation of molecular free energies in standard classical potentials. In this method we transform the molecule by relaxing potential terms that depend on the coordinates of a group of atoms in that molecule and calculate the free energy difference associated with the transformation. Then, since the transformed molecule can be treated as non interacting systems, the free energy associated with these atoms is analytically or numerically calculated. We suggest the potential application of free energy calculation of chemical reactions in classical molecular simulations.

Farhi, Asaf

2015-01-01T23:59:59.000Z

288

Molecular biology of signal transduction in plants. Abstracts  

SciTech Connect (OSTI)

This volume contains abstracts of oral presentations and poster sessions of the 1991 Cold Springs Harbor Meeting entitled Molecular Biology of Signal Transduction in Plants.

Not Available

1991-12-31T23:59:59.000Z

289

advanced molecular biology: Topics by E-print Network  

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

311 Biology and Medicine Websites Summary: Molecular Biology Biology 311 Fall 2013 Syllabus Instructor: Dr. Deborah Lycan Class: MWF 9@lclark.edu Website: http:...

290

MATERIALS AND MOLECULAR RESEARCH DIVISION Annual Report 1977.  

E-Print Network [OSTI]

ld Strength of Sialon-Type Materials . . High-Temperatureand Reports . . . . . . . . . . . C. Materials Chemistry 1.VIII. APPENDICES A. Materials and Molecular Research

Authors, Various

2011-01-01T23:59:59.000Z

291

Molecular simulations of the transport of molecules across the...  

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

simulations of the transport of molecules across the liquidvapor interface of water. Molecular simulations of the transport of molecules across the liquidvapor interface of...

292

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

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

293

Neutron Powder Diffraction and Molecular Simulation Study of...  

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

Simulation Study of the Structural Evolution of Ammonia Borane from 15 to 340 K. Neutron Powder Diffraction and Molecular Simulation Study of the Structural Evolution of...

294

Molecular Interactions of Plutonium(VI) with SyntheticManganese...  

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

Interactions of Plutonium(VI) with Synthetic Manganese-Substituted Goethite. Molecular Interactions of Plutonium(VI) with Synthetic Manganese-Substituted Goethite. Abstract:...

295

amyloidogenic molecular structures: Topics by E-print Network  

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

the symmetry and phase space distribution of excited electronic states in bulk 10 Fractal Structure of Molecular Clouds Astrophysics (arXiv) Summary: Compelling evidence...

296

alkane molecular ions: Topics by E-print Network  

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

1977-01-01 25 Blackbody thermometry with cold molecular ions and application to ion-based frequency standards Physics Websites Summary: Blackbody thermometry with cold...

297

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

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

298

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...

299

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...

300

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

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.


301

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...

302

Molecular Chemistry of Organic Aerosols Through the Application...  

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

303

Molecular dynamics study of interfacial confinement effects of...  

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

Molecular dynamics study of interfacial confinement effects of aqueous NaCl brines in nanoporous carbon Re-direct Destination: In this paper, studies of aqueous electrolyte...

304

Molecular Dynamics Study of the Proposed Proton Transport Pathways...  

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

Dynamics Study of the Proposed Proton Transport Pathways in FeFe-Hydrogenase. Molecular Dynamics Study of the Proposed Proton Transport Pathways in FeFe-Hydrogenase. Abstract:...

305

Molecular Dynamics Investigation of Ferrous-Ferric Electron Transfer...  

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

Electron Transfer in a Hydrolyzing Aqueous Solution: Calculation of the pH Molecular Dynamics Investigation of Ferrous-Ferric Electron Transfer in a Hydrolyzing Aqueous Solution:...

306

Molecular Dynamics Simulation Studies of Electrolytes and Electrolyte...  

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

and is lower than the barrier for opening EC cyclic radical. ReaxFF molecular dynamics simulations show similar barriers in gas and condensed phases for these reactions....

307

Molecular dynamics simulations of ion range profiles for heavy...  

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

simulations of ion range profiles for heavy ions in light targets. Molecular dynamics simulations of ion range profiles for heavy ions in light targets. Abstract: The determination...

308

Effect of Solar Radiation on the Optical Properties and Molecular...  

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

Solar Radiation on the Optical Properties and Molecular Composition of Laboratory Proxies of Atmospheric Brown Carbon Effect of Solar Radiation on the Optical Properties and...

309

Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate...  

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

Simulations of Uranyl and Uranyl Carbonate Adsorption at Alumino-silicate Surfaces. Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate Adsorption at Alumino-silicate...

310

Activation of molecular catalysts using semiconductor quantum dots  

DOE Patents [OSTI]

Photocatalytic materials based on coupling of semiconductor nanocrystalline quantum dots (NQD) and molecular catalysts. These materials have capability to drive or catalyze non-spontaneous chemical reactions in the presence of visible radiation, ultraviolet radiation, or both. The NQD functions in these materials as a light absorber and charge generator. Following light absorption, the NQD activates a molecular catalyst adsorbed on the surface of the NQD via transfer of one or more charges (either electrons or electron-holes) from the NQD to the molecular catalyst. The activated molecular catalyst can then drive a chemical reaction. A photoelectrolytic device that includes such photocatalytic materials is also described.

Meyer, Thomas J. (Chapel Hill, NC); Sykora, Milan (Los Alamos, NM); Klimov, Victor I. (Los Alamos, NM)

2011-10-04T23:59:59.000Z

311

Molecular dynamics simulation of hydration in myoglobin  

SciTech Connect (OSTI)

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

312

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

313

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

314

The study of colliding molecular clumps evolution  

E-Print Network [OSTI]

The results of study of the gravitational fragmentation in the interstellar medium (ISM) by clump-clump collisions are presented. We suggest, that collision of clumps, that are subparts of Giant Molecular Clouds (GMC) may be on of the basic mechanism, which result to ISM fragmentation and define the dynamical as well as statistical characteristics (e.g. the mass spectra) of protostellar condensation. In the present paper, we describe our 3D SPH-modeling, in isothermal approximation, of supersonic collisions of two identical clumps with a few variants of initial impact parameters ($\\beta$), that cover the wide range. Our results shown, that at all $\\beta$ in system began intensive fragmentation. The resulting fragments mass function depend from initial impact parameter. The obtained mass spectra have the slopes in a good enough agreement with observational data for our Galaxy -- especially for large impact parameters, which are more realistic as for large clumps ensembles.

S. B. Vinogradov; P. Berczik

2007-01-12T23:59:59.000Z

315

2011 Archaea: Ecology, Metabolism, & Molecular Biology  

SciTech Connect (OSTI)

Archaea, one of three major evolutionary lineages of life, are a fascinating and diverse group of microbes with deep roots overlapping those of eukaryotes. The focus of the 'Archaea: Ecology Metabolism & Molecular Biology' GRC conference expands on a number of emerging topics highlighting new paradigms in archaeal metabolism, genome function and systems biology; information processing; evolution and the tree of life; the ecology and diversity of archaea and their viruses. The strength of this conference lies in its ability to couple a field with a rich history in high quality research with new scientific findings in an atmosphere of stimulating exchange. This conference remains an excellent opportunity for younger scientists to interact with world experts in this field.

Keneth Stedman

2011-08-05T23:59:59.000Z

316

NONIDEAL MAGNETOHYDRODYNAMIC TURBULENT DECAY IN MOLECULAR CLOUDS  

SciTech Connect (OSTI)

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

317

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

DOE Data Explorer [Office of Scientific and Technical Information (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

318

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

319

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

320

Current rectification, switching, polarons, and defects in molecular electronic devices  

E-Print Network [OSTI]

Devices for nano- and molecular size electronics are currently a focus of research aimed at an efficient current rectification and switching. A few generic molecular scale devices are reviewed here on the basis of first-principles and model approaches. Current rectification by (ballistic) molecular quantum dots can produce the rectification ratio ~100. Current switching due to conformational changes in the molecules is slow, on the order of a few kHz. Fast switching (~1THz) may be achieved, at least in principle, in a degenerate molecular quantum dot with strong coupling of electrons with vibrational excitations. We show that the mean-field approach fails to properly describe intrinsic molecular switching and present an exact solution to the problem. Defects in molecular films result in spurious peaks in conductance, apparent negative differential resistance, and may also lead to unusual temperature and bias dependence of current. The observed switching in many cases is_extrinsic_, caused by changes in molecule-electrode geometry, molecule reconfiguration, metallic filament formation through, and/or changing amount of disorder in a molecular film. We give experimental examples of telegraph "switching" and "hot spot" formation in the molecular films.

A. M. Bratkovsky

2006-11-06T23:59:59.000Z

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.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

SAFE WORKING ENVIRONMENT THE DEPARTMENT OF MOLECULAR BIOLOGY AND GENETICS  

E-Print Network [OSTI]

SAFE WORKING ENVIRONMENT THE DEPARTMENT OF MOLECULAR BIOLOGY AND GENETICS MAY 2013MAY 2013 #12;#12;SAFE WORKING ENVIRONMENT 1 The Working Environment Organisation at the Department The Working Environment organisation at the Department of Molecular Biology and Genetics (MBG) is divided into 11 working

322

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.

323

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

324

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.

325

Minireview 501 Kinesin and myosin: molecular motors with similar engines  

E-Print Network [OSTI]

Minireview 501 Kinesin and myosin: molecular motors with similar engines Ivan Rayment Structure molecu- lar motors that fulfill many of these tasks. These fall into three general classes of molecular motor exhibits the same architecture as myosin and suggests that these microtubule- and actin

Rayment, Ivan

326

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.

327

animated molecular dynamics: Topics by E-print Network  

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

animated molecular dynamics First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Molecular dynamics of B DNA...

328

atom molecular dynamics: Topics by E-print Network  

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

atom molecular dynamics First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Billion Atom Molecular Dynamics...

329

Fabrication of a Molecular Self-Assembled Monolayer Diode Using  

E-Print Network [OSTI]

techniques are often incompatible with the conditions necessary to self-assemble single molecules. HenceFabrication of a Molecular Self-Assembled Monolayer Diode Using Nanoimprint Lithography Michael D the conductance characteristics of a molecular self-assembled monolayer (SAM) using nanoimprint lithography (NIL

330

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

331

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.

332

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

333

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

SciTech Connect (OSTI)

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 Santť et de la Recherche Mťdicale (INSERM) and INTS, France] [Institut National de la Santť et de la Recherche Mťdicale (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

334

DockingShop: A Tool for Interactive Molecular Docking  

SciTech Connect (OSTI)

Given two independently determined molecular structures, the molecular docking problem predicts the bound association, or best fit between them, while allowing for conformational changes of the individual molecules during construction of a molecular complex. Docking Shop is an integrated environment that permits interactive molecular docking by navigating a ligand or protein to an estimated binding site of a receptor with real-time graphical feedback of scoring factors as visual guides. Our program can be used to create initial configurations for a protein docking prediction process. Its output--the structure of aprotein-ligand or protein-protein complex--may serve as an input for aprotein docking algorithm, or an optimization process. This tool provides molecular graphics interfaces for structure modeling, interactive manipulation, navigation, optimization, and dynamic visualization to aid users steer the prediction process using their biological knowledge.

Lu, Ting-Cheng; Max, Nelson L.; Ding, Jinhui; Bethel, E. Wes; Crivelli, Silvia N.

2005-04-24T23:59:59.000Z

335

Constraints on extra dimensions from precision molecular spectroscopy  

E-Print Network [OSTI]

Accurate investigations of quantum level energies in molecular systems are shown to provide a test ground to constrain the size of compactified extra dimensions. This is made possible by the recent progress in precision metrology with ultrastable lasers on energy levels in neutral molecular hydrogen (H$_2$, HD and D$_2$) and the molecular hydrogen ions (H$_2^+$, HD$^+$ and D$_2^+$). Comparisons between experiment and quantum electrodynamics calculations for these molecular systems can be interpreted in terms of probing large extra dimensions, under which conditions gravity will become much stronger. Molecules are a probe of space-time geometry at typical distances where chemical bonds are effective, i.e. at length scales of an \\AA. Constraints on compactification radii for extra dimensions are derived within the Arkani-Hamed-Dimopoulos-Dvali framework, while constraints for curvature or brane separation are derived within the Randall-Sundrum framework. Based on the molecular spectroscopy of D$_2$ molecules an...

Salumbides, E J; Gato-Rivera, B; Ubachs, W

2015-01-01T23:59:59.000Z

336

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

SciTech Connect (OSTI)

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

337

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

SciTech Connect (OSTI)

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

338

Issues in recycling galvanized scrap  

SciTech Connect (OSTI)

The quality of the steel used for most galvanizing (and tinplate) applications makes scrap derived from their production and use a premier solid charge material for steelmaking. In 1989 the AISI created a Task Force to define the issues and to recommend technologically and economically sound approaches to assure continued, unhindered recyclability of the growing volume of galvanized scrap. The AISI program addressed the treatment of full-sized industrial bales of scrap. The current, on-going MRI (US)--Argonne National Laboratory program is focused on ``loose`` scrap from industrial and post-consumer sources. Results from these programs, issues of scrap management from source to steel melting, the choices for handling zinc in iron and steelmaking and the benefits/costs for removal of zinc (and lead) from scrap prior to melting in BOF and foundry operations are reviewed in this paper.

Koros, P.J. [LTV Steel Co., Inc., Cleveland, OH (United States); Hellickson, D.A. [General Motors Corp., Detroit, MI (United States); Dudek, F.J. [Argonne National Lab., IL (United States)

1995-02-10T23:59:59.000Z

339

Evolution of environmental responsibility in civil engineering  

SciTech Connect (OSTI)

Environmental responsibility has evolved slowly and only after abundant evidence of damage to the earth. The global issues constitute a formidable list, all of which require immediate attention and remediation. A basic principle which can unify and cause scientists and engineers to cooperate and synergize is that of Sustainable Development. In this strategy, development takes place with appropriate environmental sensitivity. Unless population growth rates are sharply decreased, man will undoubtedly exhaust food supplies, even given great technology developments. Sustainable technology will involve many ideas and approaches, but an important one is reuse/recycle of current wastes such as scrap rubber tires, coal combustion ash, and spent foundry sands. Paving should be recycled, as well, and products of building demolition should also be separated and reused. The author has significant personal interest in this topic, and has given some details in the paper.

Lovell, C.W. [Purdue Univ., West Lafayette, IN (United States). School of Civil Engineering

1995-12-31T23:59:59.000Z

340

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

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

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.

Weihao Wu; Lei Zhao; Yu Liang; Li Yu; Jianfeng Liu; Shubin Liu; Qi An

2015-02-05T23:59:59.000Z

342

Thermal transport properties of grey cast irons  

SciTech Connect (OSTI)

Thermal diffusivity and thermal conductivity of grey cast iron have been measured as a function of graphite flake morphology, chemical composition, and position in a finished brake rotor. Cast iron samples used for this investigation were cut from ``step block`` castings designed to produce iron with different graphite flake morphologies resulting from different cooling rates. Samples were also machined from prototype alloys and from production brake rotors representing a variation in foundry practice. Thermal diffusivity was measured at room and elevated temperatures via the flash technique. Heat capacity of selected samples was measured with differential scanning calorimetry, and these results were used to calculate the thermal conductivity. Microstructure of the various cast iron samples was quantified by standard metallography and image analysis, and the chemical compositions were determined by optical emission spectroscopy.

Hecht, R.L. [Ford Motor Co., Dearborn, MI (United States). Ford Research Lab.; Dinwiddie, R.B.; Porter, W.D.; Wang, Hsin [Oak Ridge National Lab., TN (United States)

1996-10-01T23:59:59.000Z

343

OPTIMIZATION OF OPERATIONAL CHARACTERISTICS OF SHOTBLASTING TURBINE  

E-Print Network [OSTI]

A parametric study has been performed in order to optimize the operational characteristics of shotblasting turbine used for surface cleaning of metal products in foundries. The study has been focused on four main parameters: shot velocity, shot distribution, shot mass flow and turbine efficiency. Different turbine designs were experimentally studied which enabled the influence factors to be identified and then quantified by means of comparison of original and modified turbine characteristics. The step-by-step optimization was then performed which resulted in redesigned shotblasting turbine with improved operational characteristics. Up to 35 % higher maximum massflow rate of shot particles has been achieved and turbine efficiency has been improved by more than 6 %. Just slight reduction of shot flow velocity was observed (only 2 %), which confirms an important improvement of shotblasting potentials of new turbine.

Aleö Hribernik; Bojan A?ko; Gorazd Bombek

344

Gating of Permanent Molds for ALuminum Casting  

SciTech Connect (OSTI)

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

345

Quantitative molecular graphics what is it? -use of molecular graphics at quantitative level employing high-quality pictures of molecules in various views (orthographic  

E-Print Network [OSTI]

Quantitative molecular graphics ­ what is it? -use of molecular graphics at quantitative level by using quantitative molecular graphics (34) and a priori QSAR (54- 60).2 A STUDY OF HIV-1 PROTEASE-INHIBITOR INTERMOLECULAR INTERACTIONS BY USING QUANTITATIVE MOLECULAR GRAPHICS AND A PRIORI QSAR Rudolf Kiralj and Márcia M

Ferreira, M√°rcia M. C.

346

HERSCHEL MEASUREMENTS OF MOLECULAR OXYGEN IN ORION  

SciTech Connect (OSTI)

We report observations of three rotational transitions of molecular oxygen (O{sub 2}) in emission from the H{sub 2} Peak 1 position of vibrationally excited molecular hydrogen in Orion. We observed the 487 GHz, 774 GHz, and 1121 GHz lines using the Heterodyne Instrument for the Far Infrared on the Herschel Space Observatory, having velocities of 11 km s{sup -1} to 12 km s{sup -1} and widths of 3 km s{sup -1}. The beam-averaged column density is N(O{sub 2}) = 6.5 x 10{sup 16} cm{sup -2}, and assuming that the source has an equal beam-filling factor for all transitions (beam widths 44, 28, and 19''), the relative line intensities imply a kinetic temperature between 65 K and 120 K. The fractional abundance of O{sub 2} relative to H{sub 2} is (0.3-7.3) x 10{sup -6}. The unusual velocity suggests an association with a {approx}5'' diameter source, denoted Peak A, the Western Clump, or MF4. The mass of this source is {approx}10 M{sub sun} and the dust temperature is {>=}150 K. Our preferred explanation of the enhanced O{sub 2} abundance is that dust grains in this region are sufficiently warm (T {>=} 100 K) to desorb water ice and thus keep a significant fraction of elemental oxygen in the gas phase, with a significant fraction as O{sub 2}. For this small source, the line ratios require a temperature {>=}180 K. The inferred O{sub 2} column density {approx_equal}5 x 10{sup 18} cm{sup -2} can be produced in Peak A, having N(H{sub 2}) {approx_equal} 4 x 10{sup 24} cm{sup -2}. An alternative mechanism is a low-velocity (10-15 km s{sup -1}) C-shock, which can produce N(O{sub 2}) up to 10{sup 17} cm{sup -2}.

Goldsmith, Paul F.; Chen, Jo-Hsin; Li Di [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States); Liseau, Rene; Black, John H. [Department of Earth and Space Sciences, Chalmers University of Technology, Onsala Space Observatory, SE-439 92 Onsala (Sweden); Bell, Tom A. [Centro de Astrobiologia, CSIC-INTA, 28850 Madrid (Spain); Hollenbach, David [SETI Institute, Mountain View, CA 94043 (United States); Kaufman, Michael J. [Department of Physics and Astronomy, San Jose State University, San Jose, CA 95192 (United States); Lis, Dariusz C. [California Institute of Technology, Cahill Center for Astronomy and Astrophysics 301-17, Pasadena, CA 91125 (United States); Melnick, Gary [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, MS 66, Cambridge, MA 02138 (United States); Neufeld, David [Department of Physics and Astronomy, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218 (United States); Pagani, Laurent; Encrenaz, Pierre [LERMA and UMR8112 du CNRS, Observatoire de Paris, 61 Av. de l'Observatoire, 75014 Paris (France); Snell, Ronald [Department of Astronomy, University of Massachusetts, Amherst, MA 01003 (United States); Benz, Arnold O.; Bruderer, Simon [Institute of Astronomy, ETH Zurich, Zurich (Switzerland); Bergin, Edwin [Department of Astronomy, University of Michigan, 500 Church Street, Ann Arbor, MI 48109 (United States); Caselli, Paola [School of Physics and Astronomy, University of Leeds, Leeds (United Kingdom); Caux, Emmanuel [Universite de Toulouse, UPS-OMP, IRAP, Toulouse (France); Falgarone, Edith, E-mail: Paul.F.Goldsmith@jpl.nasa.gov [LRA/LERMA, CNRS, UMR8112, Observatoire de Paris and Ecole Normale Superieure, 24 rue Lhomond, 75231 Paris Cedex 05 (France)

2011-08-20T23:59:59.000Z

347

Nanostructured gene and drug delivery systems based on molecular self-assembly  

E-Print Network [OSTI]

Molecular self-assembly describes the assembly of molecular components into complex, supramolecular structures governed by weak, non-covalent interactions. In recent years, molecular self-assembly has been used extensively ...

Wood, Kris Cameron

2007-01-01T23:59:59.000Z

348

Molecular hydrogen uptake by soils in forest, desert, and marsh ecosystems in California  

E-Print Network [OSTI]

Elkins (1999), Molecular hydrogen in the troposphere: GlobalGlobal budget of molecular hydrogen and its deuterium con-and dD of molecular hydrogen in boreal forests: Ecosys- tem-

Smith-Downey, Nicole V; Randerson, James T; Eiler, John M

2008-01-01T23:59:59.000Z

349

Dramatically Improved Yields in Molecular Scale Electronic Devices Using Ultra-smooth Platinum Electrodes Prepared By  

E-Print Network [OSTI]

Dramatically Improved Yields in Molecular Scale Electronic Devices Using Ultra-smooth Platinum scale electronic devices by using ultra- smooth platinum (Pt) electrodes made with chemical mechanically Terms -- Molecular electronics, CMP, SAM, Langmuir-Blodgett, Device yields. I. INTRODUCTION Molecular

Islam, M. Saif

350

12/15/11 EBS AY11/12 Biochemistry and Molecular Biology  

E-Print Network [OSTI]

12/15/11 EBS AY11/12 Biochemistry and Molecular Biology Division of Environmental and Biomolecular and Molecular Biology ­ Master of Science ­ Nonthesis ............................2 Track: Biochemistry and Molecular Biology.................................................................................2

Chapman, Michael S.

351

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.

352

12/13/11 EBS AY10/11 Biochemistry and Molecular Biology  

E-Print Network [OSTI]

12/13/11 EBS AY10/11 Biochemistry and Molecular Biology Division of Environmental and Biomolecular and Molecular Biology ­ Master of Science ­ Nonthesis ............................2 Track: Biochemistry and Molecular Biology.................................................................................2

Chapman, Michael S.

353

10/29/12 EBS AY12/13 Biochemistry and Molecular Biology  

E-Print Network [OSTI]

10/29/12 EBS AY12/13 Biochemistry and Molecular Biology Division of Environmental and Biomolecular and Molecular Biology ­ Master of Science ­ Nonthesis ............................2 Track: Biochemistry and Molecular Biology.................................................................................2

Chapman, Michael S.

354

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.

355

4/30/13 EBS AY13/14 Biochemistry and Molecular Biology  

E-Print Network [OSTI]

4/30/13 EBS AY13/14 Biochemistry and Molecular Biology Division of Environmental and Biomolecular and Molecular Biology ­ Master of Science ­ Nonthesis ............................2 Track: Biochemistry and Molecular Biology.................................................................................2

Chapman, Michael S.

356

Cupola Furnace Computer Process Model  

SciTech Connect (OSTI)

The cupola furnace generates more than 50% of the liquid iron used to produce the 9+ million tons of castings annually. The cupola converts iron and steel into cast iron. The main advantages of the cupola furnace are lower energy costs than those of competing furnaces (electric) and the ability to melt less expensive metallic scrap than the competing furnaces. However the chemical and physical processes that take place in the cupola furnace are highly complex making it difficult to operate the furnace in optimal fashion. The results are low energy efficiency and poor recovery of important and expensive alloy elements due to oxidation. Between 1990 and 2004 under the auspices of the Department of Energy, the American Foundry Society and General Motors Corp. a computer simulation of the cupola furnace was developed that accurately describes the complex behavior of the furnace. When provided with the furnace input conditions the model provides accurate values of the output conditions in a matter of seconds. It also provides key diagnostics. Using clues from the diagnostics a trained specialist can infer changes in the operation that will move the system toward higher efficiency. Repeating the process in an iterative fashion leads to near optimum operating conditions with just a few iterations. More advanced uses of the program have been examined. The program is currently being combined with an ''Expert System'' to permit optimization in real time. The program has been combined with ''neural network'' programs to affect very easy scanning of a wide range of furnace operation. Rudimentary efforts were successfully made to operate the furnace using a computer. References to these more advanced systems will be found in the ''Cupola Handbook''. Chapter 27, American Foundry Society, Des Plaines, IL (1999).

Seymour Katz

2004-12-31T23:59:59.000Z

357

Molecular beam studies of reaction dynamics  

SciTech Connect (OSTI)

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

358

Molecular beam studies of reaction dynamics  

SciTech Connect (OSTI)

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

359

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

360

2010 Plant Molecular Biology Gordon Research Conference  

SciTech Connect (OSTI)

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

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

High-harmonic spectroscopy of molecular isomers  

SciTech Connect (OSTI)

We demonstrate that high-order-harmonic generation (HHG) spectroscopy can be used to probe stereoisomers of randomly oriented 1,2-dichloroethylene (C{sub 2}H{sub 2}Cl{sub 2}) and 2-butene (C{sub 4}H{sub 8}). The high-harmonic spectra of these isomers are distinguishable over a range of laser intensities and wavelengths. Time-dependent numerical calculations of angle-dependent ionization yields for 1,2-dichloroethylene suggest that the harmonic spectra of molecular isomers reflect differences in their strong-field ionization. The subcycle ionization yields for the cis isomer are an order of magnitude higher than those for the trans isomer. The sensitivity in discrimination of the harmonic spectra of cis- and trans- isomers is greater than 8 and 5 for 1,2-dichloroethylene and 2-butene, respectively. We show that HHG spectroscopy cannot differentiate the harmonic spectra of the two enantiomers of the chiral molecule propylene oxide (C{sub 3}H{sub 6}O).

Wong, M. C. H.; Brichta, J.-P.; Bhardwaj, V. R. [Department of Physics, University of Ottawa, 150 Louis-Pasteur, Ottawa, Ontario, K1N 6N5 (Canada); Spanner, M.; Patchkovskii, S. [National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario, K1A 0R6 (Canada)

2011-11-15T23:59:59.000Z

362

E-Print Network 3.0 - attached molecular design Sample Search...  

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

molecular design Search Powered by Explorit Topic List Advanced Search Sample search results for: attached molecular design Page: << < 1 2 3 4 5 > >> 1 This thesis describes the...

363

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

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

364

DYNAMICS OF INFRARED MULTIPHOTON DISSOCIATION OF SF6 BY MOLECULAR BEAM METHOD  

E-Print Network [OSTI]

molecular beam apparatus has been adapted to study the dynamics of excitationdynamics of molecular decomposition and the degree of vibrational excitation,

Grant, E.R.

2010-01-01T23:59:59.000Z

365

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.

366

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

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

367

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

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

368

Band Formation in a Molecular Quantum Well via 2D Superatom Orbital...  

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

unoccupied molecular orbital of C&8326;F&8326; on a Cu(111) surface. In fractal islands, the lowest unoccupied molecular orbital energy systematically stabilizes...

369

Molecular Architecture for Polyphosphazene Electrolytes for Seawater Batteries  

SciTech Connect (OSTI)

In this work, a series of polyphosphazenes were designed to function as water resistant, yet ionically conductive membranes for application to lithium/seawater batteries. In membranes of this nature, various molecular architectures are possible and representatives from each possible type were chosen. These polymers were synthesized and their performance as solid polymer electrolytes was evaluated in terms of both lithium ion conductivity and water permeability. The impact that this molecular architecture has on total performance of the membranes for seawater batteries is discussed. Further implications of this molecular architecture on the mechanisms of lithium ion transport through polyphosphazenes are also discussed.

Mason K. Harrup; Mason K. Harrup; Thomas A. Luther; Christopher J. Orme; Eric S. Peterson

2005-08-01T23:59:59.000Z

370

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

371

Self assembled molecular monolayers on high surface area materials as molecular getters  

DOE Patents [OSTI]

The present invention relates to a gettering material that may be used as a filtration medium to remove pollutants from the environment. The gettering material comprises a high surface area material having a metal surface that chemically bonds n-alkanethiols in an organized manner thereby forming a molecular monolayer over the metal surface. The n-alkanethiols have a free functional group that interacts with the environment thereby binding specific pollutants that may be present. The gettering material may be exposed to streams of air in heating, ventilation, and air conditioning systems or streams of water to remove specific pollutants from either medium. 9 figs.

King, D.E.; Herdt, G.C.; Czanderna, A.W.

1997-01-07T23:59:59.000Z

372

Self assembled molecular monolayers on high surface area materials as molecular getters  

DOE Patents [OSTI]

The present invention relates to a gettering material that may be used as a filtration medium to remove pollutants from the environment. The gettering material comprises a high surface area material having a metal surface that chemically bonds n-alkanethiols in an organized manner thereby forming a molecular monolayer over the metal surface. The n-alkanethiols have a free functional group that interacts with the environment thereby binding specific pollutants that may be present. The gettering material may be exposed to streams of air in heating, ventilation, and air conditioning systems or streams of water to remove specific pollutants from either medium.

King, David E. (Lakewood, CO); Herdt, Gregory C. (Denver, CO); Czanderna, Alvin W. (Denver, CO)

1997-01-01T23:59:59.000Z

373

Third international congress of plant molecular biology: Molecular biology of plant growth and development  

SciTech Connect (OSTI)

The Congress was held October 6-11, 1991 in Tucson with approximately 3000 scientists attending and over 300 oral presentations and 1800 posters. Plant molecular biology is one of the most rapidly developing areas of the biological sciences. Recent advances in the ability to isolate genes, to study their expression, and to create transgenic plants have had a major impact on our understanding of the many fundamental plant processes. In addition, new approaches have been created to improve plants for agricultural purposes. This is a book of presentation and posters from the conference.

Hallick, R.B. [ed.

1995-02-01T23:59:59.000Z

374

Final Report, Volume 4, The Development of Qualification Standards for Cast Super Duplex Stainless Steel (2507 Wrought Equivalent)  

SciTech Connect (OSTI)

The objective of the program is to determine the suitability of ASTM A923 √?¬?√?¬Ę√?¬?√?¬?√?¬?√?¬?Standard Test methods for Detecting Detrimental Intermetallic Phase in Wrought Duplex Austenitic-Ferritic Stainless Steels√?¬?√?¬Ę√?¬?√?¬?√?¬?√?¬Ě for 25 Cr Cast Super Duplex Stainless Steels (ASTM A890-5A). Different tests were carried out on the materials procured from various steel foundries as stated in the ASTM A923. The foundries were designated as Foundry A, B, C and D. All the materials were foundry solution annealed. Materials from Foundry D were solution heat treated at The University of Tennessee also and then they were subjected to heat treatment schedule which was derived from the testing of wrought DSS to establish the A923 specification. This was possible because the material from the same heat was sufficient for conducting the full scope of heat treatment. This was done prior to carrying out various other tests. Charpy samples were machined. The Ferrite content was measured in all the Charpy samples using Feritscope√?¬?√?¬?√?¬?√?¬ģ and ASTM E562 Manual Point Count Method. After the ferrite content was measured the samples were sent to AMC-Vulcan, Inc. in Alabama to conduct the Charpy impact test based on ASTM A923 Test Method B. This was followed by etch testing and corrosion analysis based on ASTM A923 Test Methods A and C respectively at University of Tennessee. Hardness testing using Rockwell B and C was also carried out on these samples. A correlation was derived between all the three test methods and the best method for evaluating the presence of intermetallic in the material was determined. The ferrite content was correlated with the toughness values. Microstructural analysis was carried out on the etch test samples using Scanning Electron Microscopy in order to determine if intermetallic phases were present. The fracture surfaces from Charpy test specimens were also observed under SEM in order to determine the presence of any cracks and whether it was a brittle or a ductile fracture. A correlation was carried out between the ferrite content, hardness values and the type of fracture. SEM was also carried out on the corrosion samples in order to see the difference on the surface after corrosion analysis has been carried out. Energy Dispersive Spectroscopy was carried out on the material acquired from Foundry D in order to determine the variation in the amount of the chemical composition of various elements when the material is subjected to different heat treatment schedules. X-Ray analysis was also carried out in order to verify whether it is possible to identify the different phases present in the material. Volume percentage of ferrite was also calculated from X-Ray diffraction and compared with the Feritscope√?¬?√?¬?√?¬?√?¬ģ and ASTM E562 Manual Point Count data in order to determine whether X-Ray Diffraction is a suitable method for carrying out qualitative analysis of different phases present. From the various tests that were conducted, it was concluded that since ASTM A923 Methods adequately identifies the presence of intermetallic phases in A890 √?¬?√?¬Ę√?¬?√?¬?√?¬?√?¬? 5A grade Cast Super Duplex Stainless Steel A890 √?¬?√?¬Ę√?¬?√?¬?√?¬?√?¬? 5A can be directly included in ASTM A923. Correlation was determined between all the ASTM A923 Test Methods A, B and C and Test Method B were identified as the best method for detecting the presence of detrimental intermetallic phases. The micrographs from the A890-4A grade (now in ASTM A923) were identified as applicable for the A890-5A grade to compare and detect the presence of intermetallic phases. Using these micrographs one can verify whether an A890-5A sample has an unaffected, affected or a possibly

Hariharan, Vasudevan; Lundin, Carl, W.

2005-09-30T23:59:59.000Z

375

Final Report, Volume 4, The Develpoment of Qualification Standards forCast Super Duplex Stainless Steel (2507 Wrought Equivalent)  

SciTech Connect (OSTI)

The objective of the program is to determine the suitability of ASTM A923 Standard Test methods for Detecting Detrimental Intermetallic Phase in Wrought Duplex Austenitic-Ferritic Stainless Steels for 25 Cr Cast Super Duplex Stainless Steels (ASTM A890-5A). Different tests were carried out on the materials procured from various steel foundries as stated in the ASTM A923. The foundries were designated as Foundry A, B, C and D. All the materials were foundry solution annealed. Materials from Foundry D were solution heat treated at The University of Tennessee also and then they were subjected to heat treatment schedule which was derived from the testing of wrought DSS to establish the A923 specification. This was possible because the material from the same heat was sufficient for conducting the full scope of heat treatment. This was done prior to carrying out various other tests. Charpy samples were machined. The Ferrite content was measured in all the Charpy samples using Feritscope{reg_sign} and ASTM E562 Manual Point Count Method. After the ferrite content was measured the samples were sent to AMC-Vulcan, Inc. in Alabama to conduct the Charpy impact test based on ASTM A923 Test Method B. This was followed by etch testing and corrosion analysis based on ASTM A923 Test Methods A and C respectively at University of Tennessee. Hardness testing using Rockwell B and C was also carried out on these samples. A correlation was derived between all the three test methods and the best method for evaluating the presence of intermetallic in the material was determined. The ferrite content was correlated with the toughness values. Microstructural analysis was carried out on the etch test samples using Scanning Electron Microscopy in order to determine if intermetallic phases were present. The fracture surfaces from Charpy test specimens were also observed under SEM in order to determine the presence of any cracks and whether it was a brittle or a ductile fracture. A correlation was carried out between the ferrite content, hardness values and the type of fracture. SEM was also carried out on the corrosion samples in order to see the difference on the surface after corrosion analysis has been carried out. Energy Dispersive Spectroscopy was carried out on the material acquired from Foundry D in order to determine the variation in the amount of the chemical composition of various elements when the material is subjected to different heat treatment schedules. X-Ray analysis was also carried out in order to verify whether it is possible to identify the different phases present in the material. Volume percentage of ferrite was also calculated from X-Ray diffraction and compared with the Feritscope{reg_sign} and ASTM E562 Manual Point Count data in order to determine whether X-Ray Diffraction is a suitable method for carrying out qualitative analysis of different phases present. From the various tests that were conducted, it was concluded that since ASTM A923 Methods adequately identifies the presence of intermetallic phases in A890-5A grade Cast Super Duplex Stainless Steel A890-5A can be directly included in ASTM A923. Correlation was determined between all the ASTM A923 Test Methods A, B and C and Test Method B were identified as the best method for detecting the presence of detrimental intermetallic phases. The micrographs from the A890-4A grade (now in ASTM A923) were identified as applicable for the A890-5A grade to compare and detect the presence of intermetallic phases. Using these micrographs one can verify whether an A890-5A sample has an unaffected, affected or a possibly affected structure. It was also observed that when compared to the A890-4A grade A890-5A grade is more sensitive to heat treatment. From the ferrite and hardness measurement a correlation was developed between toughness, volume percentage ferrite and hardness of the material. From SEM and EDS the type of intermetallic phase present and its chemical composition was determined. The best method for calculating volume percentage ferrite was determined between the Ferits

Hariharan, Vasudevan; Lundin, Carl, D.

2005-09-30T23:59:59.000Z

376

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 Guťrout; Olivier Dulieu

2011-02-24T23:59:59.000Z

377

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

SciTech Connect (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, 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

378

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

379

Corn Storage Protein - A Molecular Genetic Model  

SciTech Connect (OSTI)

Corn is the highest yielding crop on earth and probably the most valuable agricultural product of the United States. Because it converts sun energy through photosynthesis into starch and proteins, we addressed energy savings by focusing on protein quality. People and animals require essential amino acids derived from the digestion of proteins. If proteins are relatively low in certain essential amino acids, the crop becomes nutritionally defective and has to be supplemented. Such deficiency affects meat and fish production and countries where corn is a staple. Because corn seed proteins have relatively low levels of lysine and methionine, a diet has to be supplemented with soybeans for the missing lysine and with chemically synthesized methionine. We therefore have studied genes expressed during maize seed development and their chromosomal organization. A critical technical requirement for the understanding of the molecular structure of genes and their positional information was DNA sequencing. Because of the length of sequences, DNA sequencing methods themselves were insufficient for this type of analysis. We therefore developed the so-called ďDNA shotgun sequencingĒ strategy, where overlapping DNA fragments were sequenced in parallel and used to reconstruct large DNA molecules via overlaps. Our publications became the most frequently cited ones during the decade of 1981-1990 and former Associate Director of Science for the Office of Basic Energy Sciences Patricia M. Dehmer presented our work as one of the great successes of this program. A major component of the sequencing strategy was the development of bacterial strains and vectors, which were also used to develop the first biotechnology crops. These crops possessed new traits thanks to the expression of foreign genes in plants. To enable such expression, chimeric genes had to be constructed using our materials and methods by the industry. Because we made our materials and methods freely available to academia and industry, progress in plant research and new crop development could accelerate and benefit the public.

Messing, Joachim [Rutgers, The State University of New Jersey

2013-05-31T23:59:59.000Z

380

UNIVERSITY OF CALIFORNIA, SANTA CRUZ MOLECULAR, CELL, & DEVELOPMENTAL BIOLOGY  

E-Print Network [OSTI]

UNIVERSITY OF CALIFORNIA, SANTA CRUZ MOLECULAR, CELL, & DEVELOPMENTAL BIOLOGY Junior Specialist I ­ Assistant Specialist II The University of California, Santa Cruz (UCSC) invites applications will be conducted. Reappointment is also contingent upon availability of funding. TO APPLY: Applications

California at Santa Cruz, University of

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

Molecular Structure of Water at Gold Electrodes Revealed  

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

Molecular Structure of Water at Gold Electrodes Revealed Print The structure of liquid water has been intensely studied, but until recently, it has not been clear what happens to...

382

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

383

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

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

384

Proper Design Saves Energy for Molecular Sieve Dehydration Systems  

E-Print Network [OSTI]

The molecular sieve system is a significant energy user in the cryogenic gas plant. Designing and operating the system properly can save thousands of dollars in fuel each year. A poorly designed energy saving system can result in poor plant...

Barrow, J. A.; Veldman, R.

1984-01-01T23:59:59.000Z

385

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

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

386

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

387

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

388

12.158 / 12.458 Molecular Biogeochemistry, Fall 2010  

E-Print Network [OSTI]

This course covers all aspects of molecular biosignatures, such as their pathways of lipid biosynthesis, the distribution patterns of lipid biosynthetic pathways with regard to phylogeny and physiology, isotopic contents, ...

Summons, Roger

389

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

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

390

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.

391

Symposium on molecular and cellular mechanisms of mutagenesis  

SciTech Connect (OSTI)

These proceedings contain abstracts only of the 21 papers presented at the Sympsoium. The papers dealt with molecular mechanisms of mutagenesis and cellular responses to chemical and physical mutagenic agents. (ERB)

Not Available

1981-01-01T23:59:59.000Z

392

Molecular simulation of crystal growth in alkane and polyethylene melts  

E-Print Network [OSTI]

Molecular simulation has become a very powerful tool for understanding the process of polymer crystallization. By using carefully constructed simulations, one can independently observe the two phenomena responsible for ...

Waheed, Numan

2005-01-01T23:59:59.000Z

393

Optimization of parameters for coverage of low molecular weight proteins  

E-Print Network [OSTI]

Proteins with molecular weights of <25 kDa are involved in major biological processes such as ribosome formation, stress adaption (e.g., temperature reduction) and cell cycle control. Despite their importance, the coverage ...

Muller, Stephan A.

394

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.

395

Molecular Beam Mass Spectrometry (MBMS) (Revised) (Fact Sheet)  

SciTech Connect (OSTI)

This fact sheet provides information about Molecular Beam Mass Spectrometry (MBMS) capabilities and applications at NREL's National Bioenergy Center. NREL has six MBMS systems that researchers and industry partners can use to understand thermochemical biomass conversion and biomass composition recalcitrance.

Not Available

2011-07-01T23:59:59.000Z

396

Molecular Biology of the Cell Vol. 19, 11041112, March 2008  

E-Print Network [OSTI]

. Morimoto, and Kevin A. Morano* *Department of Microbiology and Molecular Genetics, University of Texas treatment induces a battery of oxidant defense genes in addition to heat shock genes. Celastrol activated

Morimoto, Richard

397

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

398

asymmetric molecular behavior: Topics by E-print Network  

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

by molecular Otero, Toribio Fernndez 8 Off-Shell Behavior of Nucleon Self-Energy in Asymmetric Nuclear Matter Nuclear Theory (arXiv) Summary: The off-shell behavior of...

399

Ab Initio Molecular Dynamics Simulations of Low-Energy Recoil...  

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

than the ions on lattice sites in perfect MO2. Citation: Xiao HY, Y Zhang, and WJ Weber.2012."Ab Initio Molecular Dynamics Simulations of Low-Energy Recoil Eventsin ThO2,...

400

Molecular Dynamics Modeling of Ionic Liquids in Electrospray Propulsion  

E-Print Network [OSTI]

. Lozano June 2010 SSL # 6-10 #12;#12;Molecular Dynamics Modeling of Ionic Liquids in Electrospray Propulsion Nanako Takahashi, Paulo C. Lozano June 2010 SSL # 6-10 This work is based on the unaltered text

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

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

402

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.

403

abundant molecular gas: Topics by E-print Network  

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

2000-11-08 51 Molecular gas heating in Arp 299 CERN Preprints Summary: Understanding the heating and cooling mechanisms in nearby (Ultra) luminous infrared galaxies can give us...

404

CHARACTERIZING COUPLED CHARGE TRANSPORT WITH MULTISCALE MOLECULAR DYNAMICS  

SciTech Connect (OSTI)

This is the final progress report for Award DE-SC0004920, entitled 'Characterizing coupled charge transport with multi scale molecular dynamics'. The technical abstract will be provided in the uploaded report.

Swanson, Jessica

2011-08-31T23:59:59.000Z

405

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...

406

analysis molecular investigation: Topics by E-print Network  

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

12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Molecular Dynamics Analysis Toolchest Biology and Medicine Websites Summary: (Please see Appendix L)....

407

Ab initio molecular dynamics simulations of low energy recoil...  

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

of low energy recoil events in ceramics . Ab initio molecular dynamics simulations of low energy recoil events in ceramics . Abstract: The recent progress in the use of large-scale...

408

accurate dynamic molecular: Topics by E-print Network  

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

18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 How accurate is molecular dynamics? Mathematical Physics (arXiv) Summary: Born-Oppenheimer dynamics is shown to provide...

409

antisymmetrized molecular dynamics: Topics by E-print Network  

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

antisymmetrized molecular dynamics First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Superdeformed ?...

410

The Molecular Ingenuity of a Unique Fish Scale  

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

411

Environmental Molecular Sciences Laboratory Annual Report: Fiscal Year 2006  

SciTech Connect (OSTI)

This report describes the activities and research performed at the Environmental Molecular Sciences Laboratory, a Department of Energy national scientific user facility at Pacific Northwest National Laboratory, during Fiscal Year 2006.

Foster, Nancy S.; Showalter, Mary Ann

2007-03-23T23:59:59.000Z

412

BE.450 Molecular and Cellular Pathophysiology, Spring 2005  

E-Print Network [OSTI]

This courses focuses on the fundamentals of tissue and organ response to injury from a molecular and cellular perspective. There is a special emphasis on disease states that bridge infection, inflammation, immunity, and ...

Schauer, David

413

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

414

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

415

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

416

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

417

Q-dependence of the inelastic neutron scattering cross section for molecular spin clusters with high molecular symmetry  

E-Print Network [OSTI]

For powder samples of polynuclear metal complexes the dependence of the inelastic neutron scattering intensity on the momentum transfer Q is known to be described by a combination of so called interference terms. They reflect the interplay between the geometrical structure of the compound and the spatial properties of the wave functions involved in the transition. In this work, it is shown that the Q-dependence is strongly interrelated with the molecular symmetry of molecular nanomagnets, and, if the molecular symmetry is high enough, is actually completely determined by it. A general formalism connecting spatial symmetry and interference terms is developed. The arguments are detailed for cyclic spin clusters, as experimentally realized by e.g. the octanuclear molecular wheel Cr8, and the star like tetranuclear cluster Fe4.

O. Waldmann

2003-04-21T23:59:59.000Z

418

Experimental investigations of micro-scale flow and heat transfer phenomena by using molecular tagging techniques  

E-Print Network [OSTI]

and accretion processes as water droplets impinge onto cold wind turbine blades. Keywords: molecular tagging

Koochesfahani, Manoochehr M.

419

Molecular Phylogeny and Biogeography of West Indian Teiid Lizards of the Genus Ameiva  

E-Print Network [OSTI]

. HOWER AND S. BLAIR HEDGES* *Department of Biology and Institute of Molecular Evolutionary Genetics, 208

Hedges, Blair

420

M S MOLECULARES Rumo aos limites da miniaturiza o - (Molecular Magnets - towards the limits of miniaturization)  

SciTech Connect (OSTI)

Por s culos, acreditou-se que o magnetismo s se manifestava em metais, como aqueles contendo ferro; hoje, a imagem mais comum de um m talvez seja a daquelas plaquinhas flex veis coladas geladeira com propagandas dos mais diversos tipos. O leitor conseguiria imaginar um material puramente org nico daqueles que formam os seres vivos como magn tico? E m s do tamanho de mol culas? fato: ambos existem. Esses novos materiais, conhecidos como magnetos moleculares, descobertos e desenvolvidos em v rios laborat rios do mundo, j re nem longa lista de aplica es, do tratamento do c ncer a refrigeradores ecol gicos, passando pela transmiss o de eletricidade sem perda de calor e a fabrica o de computadores extremamente velozes.

Reis, Mario S [Universidade Federal Fluminense, Brasil; Moreira Dos Santos, Antonio F [ORNL

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.


421

Molecular Characterization of Bacterial Respiration on Minerals  

SciTech Connect (OSTI)

The overall aim of this project was to contribute to our fundamental understanding of proteins and biological processes under extreme environmental conditions. We sought to define the biochemical and physiological mechanisms that underlie biodegradative and other cellular processes in normal, extreme, and engineered environments. Toward that end, we sought to understand the substrate oxidation pathways, the electron transport mechanisms, and the modes of energy conservation employed during respiration by bacteria on soluble iron and insoluble sulfide minerals. In accordance with these general aims, the specific aims were two-fold: To identify, separate, and characterize the extracellular biomolecules necessary for aerobic respiration on iron under strongly acidic conditions; and to elucidate the molecular principles whereby these bacteria recognize and adhere to their insoluble mineral substrates under harsh environmental conditions. The results of these studies were described in a total of nineteen manuscripts. Highlights include the following: 1. The complete genome of Acidithiobacillus ferrooxidans ATCC 23270 (type strain) was sequenced in collaboration with the DOE Joint Genome Institute; 2. Genomic and mass spectrometry-based proteomic methods were used to evaluate gene expression and in situ microbial activity in a low-complexity natural acid mine drainage microbial biofilm community. This was the first effort to successfully analyze a natural community using these techniques; 3. Detailed functional and structural studies were conducted on rusticyanin, an acid-stable electron transfer protein purified from cell-free extracts of At. ferrooxidans. The three-dimensional structure of reduced rusticyanin was determined from a combination of homonuclear proton and heteronuclear 15N- and 13C-edited NMR spectra. Concomitantly, the three-dimensional structure of oxidized rusticyanin was determined by X-ray crystallography to a resolution of 1.9 A by multiwavelength anomalous dispersion (MAD) phasing; 4. An acid-stable red cytochrome with a novel absorbance peak at 579 nm was purified from cell-free extracts of L. ferriphilum. Functional studies demonstrated that this cytochrome was an important component of the aerobic iron respiratory chain in this organism; 5. The specific adhesion of At. ferrooxidans to pyrite is mediated by an extracellular protein that was identified as aporusticyanin. The adhesion of At. ferrooxidans to minerals was characterized by high affinity binding that exhibited a high specificity for pyrite over other sulfide minerals. The principal biopolymer involved in this high-affinity adhesion to pyrite was isolated by mineral affinity chromatography and identified as aporusticyanin. The adhesion of purified aporusticyanin to minerals was observed to adhere to different mineral with a pattern of reactivity identical to that observed with the intact bacterium. Further, preincubation of pyrite with excess exogenous aporusticyanin served to inhibit the adherence of intact cells to the surface of the mineral, indicating that the protein and the cells adhered to the pyrite in a mutually exclusive manner. Taken together, these observations support a model where aporusticyanin located on the surface of the bacterial cell acts as a mineral-specific receptor for the initial adherence of At. ferrooxidans to solid pyrite; 6. The specific adhesion of L. ferriphilum to pyrite was mediated by a different acid-stable extracellular protein than aporusticyanin; and 7. A prototype integrating cavity absorption meter (ICAM) was assembled to determine whether this novel spectrophotometer could be used to study cellular respiration in situ.

Blake, Robert C.

2013-04-26T23:59:59.000Z

422

Quantum interference in thermoelectric molecular junctions: A toy model perspective  

SciTech Connect (OSTI)

Quantum interference (QI) phenomena between electronic states in molecular circuits offer a new opportunity to design new types of molecular devices such as molecular sensors, interferometers, and thermoelectric devices. Controlling the QI effect is a key challenge for such applications. For the development of single molecular devices employing QI effects, a systematic study of the relationship between electronic structure and the quantum interference is needed. In order to uncover the essential topological requirements for the appearance of QI effects and the relationship between the QI-affected line shape of the transmission spectra and the electronic structures, we consider a homogeneous toy model where all on-site energies are identical and model four types of molecular junctions due to their topological connectivities. We systematically analyze their transmission spectra, density of states, and thermoelectric properties. Even without the degree of freedom for on-site energies an asymmetric Fano peak could be realized in the homogeneous systems with the cyclic configuration. We also calculate the thermoelectric properties of the model systems with and without fluctuation of on-site energies. Even under the fluctuation of the on-site energies, the finite thermoelectrics are preserved for the Fano resonance, thus cyclic configuration is promising for thermoelectric applications. This result also suggests the possibility to detect the cyclic configuration in the homogeneous systems and the presence of the QI features from thermoelectric measurements.

Nozaki, Daijiro, E-mail: daijiro.nozaki@gmail.com, E-mail: research@nano.tu-dresden.de [Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Avdoshenko, Stas M. [Department of Chemistry and Institute for Computational Engineering and Sciences, University of Texas at Austin, 100 E. 24th St. A1590, Austin, Texas 78712 (United States); SevinÁli, H‚ldun [Department of Materials Science and Engineering, Izmir Institute of Technology, Gulbahce Kampusu 35430 Urla, Izmir (Turkey); Cuniberti, Gianaurelio [Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Dresden Center for Computational Materials Science (DCCMS), TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden (cfAED), TU Dresden, 01062 Dresden (Germany)

2014-08-21T23:59:59.000Z

423

DISCOVERY OF THE PIGTAIL MOLECULAR CLOUD IN THE GALACTIC CENTER  

SciTech Connect (OSTI)

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

424

Polytropes: Implications for Molecular Clouds and Dark Matter  

E-Print Network [OSTI]

Polytropic models are reasonably successful in acounting for the observed features of molecular clouds. Multi-pressure polytropes include the various pressure components that are important in molecular clouds, whereas composite polytropes provide a representation for the core halo structure. Small, very dense (n~10^{11} cm^{-3}) molecular clouds have been proposed as models for both dark matter and for extreme scattering events. Insofar as the equation of state in these clouds can be represented by a single polytropic relation (pressure varies as a power of the density), such models conflict with observation. It is possible to contrive composite polytropes that do not conflict with observation, but whether the thermal properties of the clouds are consistent with such structure remains to be determined.

Christopher F. McKee

2000-08-02T23:59:59.000Z

425

Single atom impurity in a single molecular transistor  

SciTech Connect (OSTI)

The influence of an impurity atom on the electrostatic behaviour of a Single Molecular Transistor was investigated through Ab-initio calculations in a double-gated geometry. The charge stability diagram carries unique signature of the position of the impurity atom in such devices which together with the charging energy of the molecule could be utilised as an electronic fingerprint for the detection of such impurity states in a nano-electronic device. The two gated geometry allows additional control over the electrostatics as can be seen from the total energy surfaces (for a specific charge state), which is sensitive to the positions of the impurity. These devices which are operational at room temperature can provide significant advantages over the conventional silicon based single dopant devices functional at low temperature. The present approach could be a very powerful tool for the detection and control of individual impurity atoms in a single molecular device and for applications in future molecular electronics.

Ray, S. J., E-mail: ray.sjr@gmail.com [Institute of Materials Science, Technical University of Darmstadt, Alarich-Weiss Str. 2, 64287 Darmstadt (Germany)

2014-10-21T23:59:59.000Z

426

Selective Rotational Excitation of Molecular Isotopes and Nuclear Spin Isomers  

E-Print Network [OSTI]

Following excitation by a strong ultra-short laser pulse, molecules develop coordinated rotational motion, exhibiting transient alignment along the direction of the laser electric field, followed by periodic full and fractional revivals that depend on the molecular rotational constants. In mixtures, the different species undergo similar rotational dynamics, all starting together but evolving differently with each demonstrating its own periodic revival cycles. For a bimolecular mixture of linear molecules, at predetermined times, one species may attain a maximally aligned state while the other is anti-aligned (i.e. molecular axes are confined in a plane perpendicular to the laser electric field direction). By a properly timed second laser pulse, the rotational excitation of the undesired species may be almost completely removed leaving only the desired species to rotate and periodically realign, thus facilitating further selective manipulations by polarized light. In this paper, such double excitation schemes are demonstrated for mixtures of molecular isotopes (isotopologues) and for nuclear spin isomers.

Sharly Fleischer; Ilya. Sh. Averbukh; Yehiam Prior

2007-02-15T23:59:59.000Z

427

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 Bernť; Nķria Marcelino; Josť Cernicharo

2010-11-01T23:59:59.000Z

428

Many Molecular Properties from One Kernel in Chemical Space  

E-Print Network [OSTI]

We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical space to sample over all training molecules. Corresponding molecular reference properties provided, they enable the instantaneous generation of ML models which can systematically be improved through the addition of more data. This idea is exemplified for single kernel based modeling of internal energy, enthalpy, free energy, heat capacity, polarizability, electronic spread, zero-point vibrational energy, energies of frontier orbitals, HOMO-LUMO gap, and the highest fundamental vibrational wavenumber. Models of these properties are trained and tested using 112 kilo organic molecules of similar size. Resulting models are discussed as well as the kernels' use for generating and using other property models.

Ramakrishnan, Raghunathan

2015-01-01T23:59:59.000Z

429

Molecular accessibility in oxidized and dried coals. Quarterly report  

SciTech Connect (OSTI)

The objective of this research project is to determine the molecular and structural changes that occur in swelled coal as a result of oxidation and moisture loss both in the presence and absence of light using the newly developed EPR spin probe method. The proposed study will make it possible to deduce the molecular accessibility distribution in swelled, oxidized APCS coal for each rank as a function of (1) size (up to 6 nm) and shape, (2) the relative acidic/basic reactive site distributions, and (3) the role of hydrogen bonding as a function of swelling solvents. The advantage of the EPR method is that it permits molecules of selected shape, size and chemical reactivity to be used as probes of molecular accessible regions of swelled coal. From such data an optimum catalyst can be designed to convert oxidized coal into a more convenient form and methods can be devised to lessen the detrimental weathering processes.

Kispert, L.D.

1995-06-01T23:59:59.000Z

430

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 FloŖ; Ilya Sh. Averbukh

2012-10-31T23:59:59.000Z

431

Physisorption of molecular hydrogen on carbon nanotube with vacant defects  

SciTech Connect (OSTI)

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

432

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

433

State-to-state dynamics of molecular energy transfer  

SciTech Connect (OSTI)

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

434

Bound state spectra of three-body muonic molecular ions  

E-Print Network [OSTI]

The results of highly accurate calculations are presented for all twenty-two known bound $S(L = 0)-, P(L = 1)-, D(L = 2)-$ and $F(L = 3)-$states in the six three-body muonic molecular ions $pp\\mu, pd\\mu, pt\\mu, dd\\mu, dt\\mu$ and $tt\\mu$. A number of bound state properties of these muonic molecular ions have been determined numerically to high accuracy. The dependence of the total energies of these muonic molecules upon particle masses is considered. We also discuss the current status of muon-catalysis of nuclear fusion reactions.

Alexei M. Frolov; David M. Wardlaw

2010-08-18T23:59:59.000Z

435

Bound state spectra of three-body muonic molecular ions  

E-Print Network [OSTI]

The results of highly accurate calculations are presented for all twenty-two known bound $S(L = 0)-, P(L = 1)-, D(L = 2)-$ and $F(L = 3)-$states in the six three-body muonic molecular ions $pp\\mu, pd\\mu, pt\\mu, dd\\mu, dt\\mu$ and $tt\\mu$. A number of bound state properties of these muonic molecular ions have been determined numerically to high accuracy. The dependence of the total energies of these muonic molecules upon particle masses is considered. We also discuss the current status of muon-catalysis of nuclear fusion reactions.

Frolov, Alexei M

2010-01-01T23:59:59.000Z

436

Morphological changes of amphiphilic molecular assemblies induced by chemical reaction  

E-Print Network [OSTI]

Shape transformations of amphiphilic molecular assemblies induced by chemical reaction are studied using coarse-grained molecular simulations. A binding reaction between hydrophilic and hydrophobic molecules is considered. It is found that the reaction induces transformation of an oil droplet to a tubular vesicle via bicelles and vesicles with discoidal arms. The discoidal arms close into vesicles, which are subsequently fused into the tubular vesicle. Under the chemical reaction, the bicelle-to-vesicle transition occurs at smaller sizes than in the absence of the hydrophobic molecules. It is revealed that the enhancement of this transition is due to embedded hydrophobic particles that reduce the membrane bending rigidity.

Koh M. Nakagawa; Hiroshi Noguchi

2014-11-21T23:59:59.000Z

437

Trillion-atom molecular dynamics becomes a reality  

SciTech Connect (OSTI)

By utilizing the molecular dynamics code SPaSM on Livermore's BlueGene/L architecture, consisting of 212 992 IBM PowerPC440 700 MHz processors, a molecular dynamics simulation was run with one trillion atoms. To demonstrate the practicality and future potential of such ultra large-scale simulations, the onset of the mechanical shear instability occurring in a system of Lennard-Jones particles arranged in a simple cubic lattice was simulated. The evolution of the instability was analyzed on-the-fly using the in-house developed massively parallel graphical object-rendering code MD{_}render.

Kadau, Kai [Los Alamos National Laboratory; Germann, Timothy C [Los Alamos National Laboratory

2008-01-01T23:59:59.000Z

438

Study of the subpicosecond rotational molecular dynamics in liquids  

SciTech Connect (OSTI)

The parameters of the femtosecond vibration-rotation molecular dynamics of liquid acetonitrile CH{sub 3}CN, trimethylacetonitrile (CH{sub 3}){sub 3}CCN, propionitrile CH{sub 3}CH{sub 2}CN, fluoroform CHF{sub 3}, and chloroform CHCl{sub 3} are found by analysing the ultrafast optical Kerr effect. The influence of the molecular structure on the features of rotational (diffusion and libration) motions is studied. It is shown that the distribution of libration frequencies is described by the Maxwell distribution. (laser applications and other topics in quantum electronics)

Nikiforov, V G; Lobkov, Vladimir S [E.K.Zavoisky Physical-Technical Institute, Kazan Scientific Center, Russian Academy of Sciences, Kazan (Russian Federation)

2006-10-31T23:59:59.000Z

439

Hybrid opto-electric techniques for molecular diagnostics  

SciTech Connect (OSTI)

Hybrid optoelectric techniques reflect a new paradigm in microfluidics. In essence, these are microfluidic techniques that employ a synergistic combination of optical and electrical forces to enable noninvasive manipulation of fluids and/or particle-type entities at the micro/nano-scale [1]. Synergy between optical and electrical forces bestows these techniques with several unique features that are promising to bring new opportunities in molecular diagnostics. Within the scope of molecular diagnostics, several aspects of optoelectric techniques promise to play a relevant role. These include, but are not limited to, sample preparation, sorting, purification, amplification and detection.

Haque, Aeraj Ul [Argonne National Laboratory (ANL)

2012-01-01T23:59:59.000Z

440

A molecular dynamics study of polymer/graphene interfacial systems  

SciTech Connect (OSTI)

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

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

Statistical Inference for Big Data Problems in Molecular Biophysics  

SciTech Connect (OSTI)

We highlight the role of statistical inference techniques in providing biological insights from analyzing long time-scale molecular simulation data. Technologi- cal and algorithmic improvements in computation have brought molecular simu- lations to the forefront of techniques applied to investigating the basis of living systems. While these longer simulations, increasingly complex reaching petabyte scales presently, promise a detailed view into microscopic behavior, teasing out the important information has now become a true challenge on its own. Mining this data for important patterns is critical to automating therapeutic intervention discovery, improving protein design, and fundamentally understanding the mech- anistic basis of cellular homeostasis.

Ramanathan, Arvind [ORNL; Savol, Andrej [University of Pittsburgh School of Medicine, Pittsburgh PA; Burger, Virginia [University of Pittsburgh School of Medicine, Pittsburgh PA; Quinn, Shannon [University of Pittsburgh School of Medicine, Pittsburgh PA; Agarwal, Pratul K [ORNL; Chennubhotla, Chakra [University of Pittsburgh School of Medicine, Pittsburgh PA

2012-01-01T23:59:59.000Z

442

Molecular transformations in hydroprocessing - a cycloalkyl-coronene conundrum  

SciTech Connect (OSTI)

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

443

Formation of molecular hydrogen on amorphous silicate surfaces  

E-Print Network [OSTI]

Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes are obtained. They turn out to be significantly higher than those obtained for polycrystalline silicates, demonstrating the importance of grain morphology. Using these barriers we evaluate the efficiency of molecular hydrogen formation on amorphous silicate grains under interstellar conditions. It is found that unlike polycrystalline silicates, amorphous silicate grains are efficient catalysts of H_2 formation in diffuse interstellar clouds.

Ling Li; Giulio Manico; Emanuele Congiu; Joe Roser; Sol Swords; Hagai B. Perets; Adina Lederhendler; Ofer Biham; John Robert Brucato; Valerio Pirronello; Gianfranco Vidali

2007-09-16T23:59:59.000Z

444

Molecular Structure of Water at Gold Electrodes Revealed  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: VegetationEquipment SurfacesResource ProgramModification and ApplicationMolecular Structure ofMolecular

445

Molecular Supermarket: Streamlining Aisle Design | The Ames Laboratory  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: VegetationEquipment SurfacesResource ProgramModification and ApplicationMolecular StructureMolecular

446

The Molecular Ingenuity of a Unique Fish Scale  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmosphericNuclear SecurityTensile Strain Switched Ferromagnetism in Layered NbS2 andThe Molecular Bond: October 2014 The MolecularThe

447

The Molecular Ingenuity of a Unique Fish Scale  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmosphericNuclear SecurityTensile Strain Switched Ferromagnetism in Layered NbS2 andThe Molecular Bond: October 2014 TheThe Molecular

448

Molecular Structure of Water at Gold Electrodes Revealed  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8Mistakes to AvoidKineticsMolecularMolecular

449

Molecular-Frame Angular Distributions of Resonant Auger Electrons  

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

AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8Mistakes toMolecular Structure ofMolecular-Frame

450

1979 bibliography of atomic and molecular processes. [Bibliography  

SciTech Connect (OSTI)

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

451

Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: a non-equilibrium molecular dynamics study  

E-Print Network [OSTI]

The rheology and molecular structure of a model bitumen (Cooee bitumen) under shear is investigated in the non-Newtonian regime using non-equilibrium molecular dynamics simulations. The shear viscosity and normal stress differences of the bitumen mixture are computed at different shear rates and different temperatures. The model bitumen is shown to be a shear-thinning fluid. The corresponding molecular structure is studied at the same shear rates and temperatures. The Cooee bitumen is able to reproduce experimental results showing the formation of nanoaggregates composed of stacks of flat aromatic molecules. These nanoaggregates are immersed in a solvent of saturated hydrocarbon molecules. The nanoaggregates are shown to break up at very high shear rates, leading only to a minor effect on the viscosity of the mixture. At low shear rates, bitumen can be seen as a colloidal suspension of nanoaggregates in a solvent. The slight anisotropy of the whole sample due to the nanoaggregates is considered and quantified...

Lemarchand, Claire A; Todd, Billy D; Daivis, Peter J; Hansen, Jesper S

2015-01-01T23:59:59.000Z

452

The Dynamical Structure and Evolution of Giant Molecular Clouds  

E-Print Network [OSTI]

Giant molecular clouds (GMCs) are the sites of star formation in the Galaxy. Many of their properties can be understood in terms of a model in which the GMCs and the star-forming clumps within them are in approximate pressure equilibrium, with turbulent motions treated as a separate pressure component.

Christopher F. McKee

1999-01-26T23:59:59.000Z

453

Bipolar molecular outflows driven by hydromagnetic protostellar winds  

E-Print Network [OSTI]

We demonstrate that magnetically-collimated protostellar winds will sweep ambient material into thin, radiative, momentum-conserving shells whose features reproduce those commonly observed in bipolar molecular outflows. We find the typical position-velocity and mass-velocity relations to occur in outflows in a wide variety of ambient density distributions, regardless of the time histories of their driving winds.

Christopher D. Matzner; Christopher F. McKee

1999-09-29T23:59:59.000Z

454

A MOLECULAR THEORY OF SURFACE TENSION IN NEMATIC LIQUID CRYSTALS  

E-Print Network [OSTI]

1187 A MOLECULAR THEORY OF SURFACE TENSION IN NEMATIC LIQUID CRYSTALS J. D. PARSONS Departamento de 1976, accepte le 10 mai 1976) Résumé. - On calcule la tension superficielle à la surface libre d le plan de la surface; b) il y a un saut de la tension de surface à la transition nématique

Paris-Sud XI, Université de

455

The Dipole Polarizability of the Hydrogen Molecular Ion  

SciTech Connect (OSTI)

The dipole polarizabibility for the 1 s{sigma} electron state of the H{sub 2}{sup +} hydrogen molecular ion is calculated within Born-Oppenheimer approximation. The variational expansion with randomly chosen exponents has been used for numerical studies. The results obtained for the dipole polarizability are accurate to the nine digits.

Tsogbayar, Ts.; Namsrai, Kh. [Institute of Physics and Technology, Mongolian Academy of Sciences, Peace Avenue 54-B, 210651, Ulaanbaatar 51 (Mongolia)

2009-03-31T23:59:59.000Z

456

Multiple time step integrators in ab initio molecular dynamics  

SciTech Connect (OSTI)

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

Luehr, Nathan; MartŪnez, Todd J. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States) [Department of Chemistry, Stanford University, Stanford, California 94305 (United States); The PULSE Institute, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Markland, Thomas E. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)] [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

2014-02-28T23:59:59.000Z

457

First principles molecular dynamics without self-consistent field optimization  

SciTech Connect (OSTI)

We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.

Souvatzis, Petros, E-mail: petros.souvatsiz@fysik.uu.se [Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala (Sweden)] [Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala (Sweden); Niklasson, Anders M. N., E-mail: amn@lanl.gov [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)] [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

2014-01-28T23:59:59.000Z

458

Scientist Position In Human Molecular Genetics: Toronto, ON, Canada  

E-Print Network [OSTI]

Scientist Position In Human Molecular Genetics: Toronto, ON, Canada Genetics & Genome Biology) Program at The Hospital for Sick Children (SickKids), Canada's largest paediatric research hospital and research hospitals and Canada's largest university in close proximity. Candidates must have a PhD, or MD Ph

Queitsch, Christine

459

Charge transport in molecular devices. Nanoscience and nanotechologies: new science?  

E-Print Network [OSTI]

Charge transport in molecular devices. Nanoscience and nanotechologies: new science? Nanoscience and other developing countries are also joining in this scientific effort. What does nanoscience of an intrinsic nanoscale science that existed before "nanoscience". So we can now reformulate our question: what

Qian, Ning

460

Molecular dynamics simulation of Li surface erosion and bubble formation  

E-Print Network [OSTI]

.49.Sf Keywords: Liquid metal; Lithium; Ion-surface interactions 1. Introduction Bombardment Structure and dynamical properties of liquid Li containing He atoms were studied by the Molecular Dynamics characteristics of light low-energy ions on a liquid Li surface and their diffusion properties have attracted much

Harilal, S. S.

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

Genomics and computational molecular biology Douglas L Brutlag  

E-Print Network [OSTI]

340 Genomics and computational molecular biology Douglas L Brutlag There has been a dramatic increase in the number of completely sequenced bacterial genomes during the past two years as a result of the efforts both of public genome agencies and the pharmaceutical industry. The availability of completely

Brutlag, Doug

462

Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine  

E-Print Network [OSTI]

centuries ago and an early competitor of the steam engine, continues to attract interest owing to itsSimulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine D 2009; published 30 April 2009 A nanoscale-sized Stirling engine with an atomistic working fluid has

Rapaport, Dennis C.

463

Toward a Molecular Theory of Early and Late Events  

E-Print Network [OSTI]

and even very short peptides, which have little to no sequence identity, can form amyloid fibrils in vitro). Surprisingly, it has been found that amyloid fibrils formed from nondisease- related proteins can be neurotoxicToward a Molecular Theory of Early and Late Events in Monomer to Amyloid Fibril Formation John E

Straub, John E.

464

Molecular Simulation of Hydrogen Storage in SWNT ? Shigeo MARUYAMAa  

E-Print Network [OSTI]

Molecular Simulation of Hydrogen Storage in SWNT ? Shigeo MARUYAMAa , Tatsuto KIMURAb a Eng. Res efficiency storage of hydrogen with single walled nanotubes (SWNTs) by Dillon et al. [1], experimental determinations of the storage capacity and mechanism of storage have been extensively studied. Hydrogen storage

Maruyama, Shigeo

465

A Molecular Dynamics Simulation of Hydrogen Storage with SWNTs  

E-Print Network [OSTI]

A Molecular Dynamics Simulation of Hydrogen Storage with SWNTs S. Maruyama and T. Kimura, Bunkyo-ku, Tokyo 113-8656, Japan The mechanism of efficient hydrogen storage (1) with SWNTs (2, and the storage amount became about 5 wt % regardless of the tube radius. The number of absorbed hydrogen

Maruyama, Shigeo

466

Molecular Mechanisms of Calcium and Magnesium Binding to Parvalbumin  

E-Print Network [OSTI]

between the coordinating residues of the EF-hand calcium binding loop of parvalbumin and the overallMolecular Mechanisms of Calcium and Magnesium Binding to Parvalbumin M. Susan Cates, Miguel L at EF loop position 12 results in a dramatically less tightly bound monodentate Ca2 coordination

Phillips, George N. Jr.

467

From the warm magnetized atomic medium to molecular clouds  

E-Print Network [OSTI]

{It has recently been proposed that giant molecular complexes form at the sites where streams of diffuse warm atomic gas collide at transonic velocities.} {We study the global statistics of molecular clouds formed by large scale colliding flows of warm neutral atomic interstellar gas under ideal MHD conditions. The flows deliver material as well as kinetic energy and trigger thermal instability leading eventually to gravitational collapse.} {We perform adaptive mesh refinement MHD simulations which, for the first time in this context, treat self-consistently cooling and self-gravity.} {The clouds formed in the simulations develop a highly inhomogeneous density and temperature structure, with cold dense filaments and clumps condensing from converging flows of warm atomic gas. In the clouds, the column density probability density distribution (PDF) peaks at $\\sim 2 \\times 10^{21} \\psc$ and decays rapidly at higher values; the magnetic intensity correlates weakly with density from $n \\sim 0.1$ to $10^4 \\pcc$, and then varies roughly as $n^{1/2}$ for higher densities.} {The global statistical properties of such molecular clouds are reasonably consistent with observational determinations. Our numerical simulations suggest that molecular clouds formed by the moderately supersonic collision of warm atomic gas streams.}

P. Hennebelle; R. Banerjee; E. Vazquez-Semadeni; R. Klessen; E. Audit

2008-05-09T23:59:59.000Z

468

Review Article Polymers and Gels as Molecular Recognition Agents  

E-Print Network [OSTI]

-responsive hydrogels (10). These hydro- gels are semi-interpenetrating polymer networks with complementary antibodyReview Article Polymers and Gels as Molecular Recognition Agents Nicholas A. Peppas1,2,3 and Yanbin Huang1 Received December 7, 2001; accepted February 6, 2002 Synthetic polymers and gels capable

Peppas, Nicholas A.

469

The coupling of dynamics and molecular chemistry in galaxies  

E-Print Network [OSTI]

While the best tracer of the molecular component and its dynamics in galaxies is the CO molecule, which excitation is revealed by its isotopic and (2-1)/(1-0) ratios, the denser gas is revealed by molecules such as HCN, HNC, HCO+ or CN, which are now widely used to probe star formation regions, or to quantify the impact of the nuclear activity on the interstellar medium. This paper reviews recent observations in nearby galaxies, where these molecular line ratios serve as diagnostic tools of the physical conditions of the gas and also of its chemical properties. Those differ significantly according to the proximity of an AGN or of a starburst. The origin of the differences is not yet well known and could be due to different densities, temperatures, chemical abundances or non-collisional excitation of the gas (e.g. Aalto et al 2007, Krips et al 2007). HCN or HNC line enhancements can be caused not only by higher gas densities/temperatures, but also UV/X-ray radiation, and global IR pumping. The chemistry can be dominated by PDR regions near a starburst, or X-ray dominated in a molecular torus surrounding an AGN (XDR regions). The molecular line ratios expected in those regions vary according to the different models (Meijerink et al. 2007).

F. Combes

2007-09-24T23:59:59.000Z

470

ATP Synthase: Two rotary molecular motors working together  

E-Print Network [OSTI]

1 ATP Synthase: Two rotary molecular motors working together George Oster Hongyun Wang University of California, Berkeley Introduction ATP synthase√?also called FoF1 ATPase, or simply F-ATPase√?is the universal protein that terminates oxidative phosphorylation by synthesizing ATP from ADP and phosphate. Nearly

Wang, Hongyun

471

Molecular motors DOI: 10.1002/smll.200500223  

E-Print Network [OSTI]

. Hancock* Kinesin molecular motors harness the energy of ATP hy- drolysis to transport cargo epifluorescence or evanescent wave microscopy, and show that motor function is unaffected by particle fluorophores can be visualized by simple epifluorescence microscopy rather than the evanescent wave microscopy

Hancock, William O.

472

Carbon nanotubes as photoacoustic molecular imaging agents in living mice  

E-Print Network [OSTI]

Carbon nanotubes as photoacoustic molecular imaging agents in living mice ADAM DE LA ZERDA1 not shown to target a diseased site in living subjects. Here we show that single-walled carbon nanotubes of tumours. Intravenous administration of these targeted nanotubes to mice bearing tumours showed eight times

Khuri-Yakub, Butrus T. "Pierre"

473

Molecular dynamics simulations of boronnitride nanotubes embedded in  

E-Print Network [OSTI]

, theoretical studies suggest that BN nanotubes exhibit an energy gap of about 4--5 eV independent of chiralityMolecular dynamics simulations of boron­nitride nanotubes embedded in amorphous Si­B­N Michael In this article, we examine the elastic properties of boron­nitride nanotubes, which are embedded in amorphous

Ferrari, Patrik L.

474

MOLECULAR DYNAMICS SIMULATION OF THERMAL BOUNDARY CONDUCTANCE BETWEEN SWNT AND  

E-Print Network [OSTI]

MOLECULAR DYNAMICS SIMULATION OF THERMAL BOUNDARY CONDUCTANCE BETWEEN SWNT AND SURROUNDING FLUIDS JinHyeok Cha, Shohei Chiashi, Junichiro Shiomi, and Shigeo Maruyama* Department of Mechanical applications. In particular, the thermal boundary conductance (TBC) K between an SWNT and surrounding fluid

Maruyama, Shigeo

475

amorphous molecular materials: Topics by E-print Network  

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

amorphous molecular materials First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 New amorphous forms of...

476

Molecular Thermodynamic Modeling of Droplet-Type Microemulsions  

E-Print Network [OSTI]

a molecular thermodynamic theory for droplet-type microemulsions, both water-in-oil and oil/W) or spherical water droplets dispersed in a continuous medium of oil (water-in-oil microemulsions, W/O). The OMolecular Thermodynamic Modeling of Droplet-Type Microemulsions Livia A. Moreira and Abbas

Firoozabadi, Abbas

477

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

478

Molecular assemblies as protective barriers and adhesion promotion interlayer  

DOE Patents [OSTI]

A protective diffusion barrier having adhesive qualities for metalized surfaces is provided by a passivating agent having the formula HS--(CH{sub 2}){sub 11}--COOH which forms a very dense, transparent organized molecular assembly or layer that is impervious to water, alkali, and other impurities and corrosive substances that typically attack metal surfaces. 8 figs.

King, D.E.; Czanderna, A.W.; Kennedy, C.E.

1996-01-30T23:59:59.000Z

479

Molecular assemblies as protective barriers and adhesion promotion interlayer  

DOE Patents [OSTI]

A protective diffusion barrier having adhesive qualifies for metalized surfaces is provided by a passivating agent having the formula HS--(CH.sub.2).sub.11 --COOH Which forms a very dense, transparent organized molecular assembly or layer that is impervious to water, alkali, and other impurities and corrosive substances that typically attack metal surfaces.

King, David E. (Lakewood, CO); Czanderna, Alvin W. (Denver, CO); Kennedy, Cheryl E. (Lafayette, CO)

1996-01-01T23:59:59.000Z

480

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

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.


481

A survey for redshifted molecular and atomic absorption lines I  

E-Print Network [OSTI]

We are currently undertaking a large survey for redshifted atomic and molecular absorption ... only one clear and one tentative detection were obtained: HI absorption at z = 0.097 in PKS 1555-140 and OH absorption at z =0.126 in PKS 2300-189, respectively... In order to determine why no clear molecular absorption was detected in any of the 13 sources searched, we investigate the properties of the five redshifted systems currently known to exhibit OH absorption. In four of these, molecules were first detected via millimetre-wave transitions and the flat radio spectra indicate compact background continuum sources, which may suggest a high degree of coverage of the background source by the molecular clouds in the absorber. Furthermore, for these systems we find a relationship between the molecular line strength and red optical--near infrared (V-K) colours, thus supporting the notion that the reddening of these sources is due to dust, which provides an environment conducive to the formation of molecules. Upon comparison with the V-K colours of our sample, this relationship suggests that, presuming the reddening occurs at the host galaxy redshift at least in some of the targets, many of our observations still fall short of the sensitivityrequired to detect OH absorption, although a confirmation of the ``detection'' of OH in 2300-189 could contravene this.

S. J. Curran; M. T. Whiting; M. T. Murphy; J. K. Webb; S. N. Longmore; Y. M. Pihlstroem; R. Athreya; C. Blake

2006-07-26T23:59:59.000Z

482

SUPPORTING INFORMATION Molecular Characterization of Organosulfates in Organic  

E-Print Network [OSTI]

of Atmospheric Particle Pollution and Prevention, Department of Environmental Science and Engineering, Fudan collected on the roof of building of the department of Environmental Science & Engineering, Fudan University, USA c Physical Sciences Division, d William R. Wiley Environmental Molecular Sciences Laboratory

Nizkorodov, Sergey

483

Molecular friction and epitactic coupling between monolayers in supported bilayers  

E-Print Network [OSTI]

1535 Molecular friction and epitactic coupling between monolayers in supported bilayers R. Merkel un substrat de membrane couplée (Evans et Sackmann, 1988), on détermine la friction moléculaire coefficients de friction entre les couches en fixant la couche mononucléaire proximale sur le substrat par des

Boyer, Edmond

484

Exploring the Energy Landscapes of Flexible Molecular Loops using  

E-Print Network [OSTI]

in Dynamical Systems and also applied to Robotics, provide efficient algorithms to trace out implicitly defined molecular loops. These tools produce an atlas composed by coordinated charts that parametrize the conformational space. The atlas captures the structure of this space, which determines the motion of the loop

Porta, Josep M.

485

Mining Molecular Fragments: Finding Relevant Substructures of Molecules  

E-Print Network [OSTI]

­known National Cancer Institute's HIV­screening dataset. 1. Introduction Many data mining tasks in bioinformaticsMining Molecular Fragments: Finding Relevant Substructures of Molecules Christian Borgelt School in a set of molecules that help to discriminate between different classes of, for instance, activity

Borgelt, Christian

486

Molecular Fragment Mining for Drug Discovery Christian Borgelt1  

E-Print Network [OSTI]

Molecular Fragment Mining for Drug Discovery Christian Borgelt1 , Michael R. Berthold2 , and David will be active or inactive, so that future chemical tests can be focused on the most promis- ing candidates that discriminate between active and inactive molecules. In this paper we review this approach as well as two

Berthold, Michael R.

487

Mining Molecular Fragments: Finding Relevant Substructures of Molecules  

E-Print Network [OSTI]

-known National Cancer Institute's HIV-screening dataset. 1. Introduction Many data mining tasks in bioinformaticsMining Molecular Fragments: Finding Relevant Substructures of Molecules Christian Borgelt School in a set of molecules that help to discriminate between different classes of, for instance, activity

Borgelt, Christian

488

Distributed Mining of Molecular Fragments Giuseppe Di Fatta  

E-Print Network [OSTI]

Distributed Mining of Molecular Fragments Giuseppe Di Fatta ICAR-CNR, Consiglio Nazionale delle Michael.Berthold@uni-konstanz.de Abstract In real world applications sequential algorithms of data mining mining algorithms. However, the computational complexity of the problem and the large amount of data

Berthold, Michael R.

489

A Hierarchical Distributed Approach for Mining Molecular Fragments  

E-Print Network [OSTI]

for several activities, such as inhibition of HIV or cancer cells. The screened compounds are recordedA Hierarchical Distributed Approach for Mining Molecular Fragments Christoph Sieb1 , Giuseppe Di Fatta2 , and Michael R. Berthold1 1 ALTANA Chair for Bioinformatics and Information Mining Department

Berthold, Michael R.

490

Molecular Cell Caenorhabditis elegans drp-1 and fis-2 Regulate  

E-Print Network [OSTI]

Molecular Cell Article Caenorhabditis elegans drp-1 and fis-2 Regulate Distinct Cell. However, minor proapop- totic roles for drp-1 and fis-2, a homolog of human Fis1, are revealed in sensitized genetic backgrounds. drp-1 and fis-2 function independent of one another and the Bcl-2 homolog CED

Xue, Ding

491

Molecular Cell R-Loop Formation Is a Distinctive Characteristic  

E-Print Network [OSTI]

Molecular Cell Article R-Loop Formation Is a Distinctive Characteristic of Unmethylated Human Cp of GC skew leads to the formation of long R loop structures. Furthermore, we show that GC skew and R, we provide evidence that R loop formation protects from DNMT3B1, the primary de novo DNA

Chédin, Frédéric

492

A molecular-imprint nanosensor for ultrasensitive detection of proteins  

E-Print Network [OSTI]

electrochemical impedance spectroscopy. We have developed molecular-imprinting sensors specific for human ferritin-free electrochemical detection of proteins offers an alternative to biosensors based on biomolecule recognition-limiting (Supplementary Fig. S1) and yielded a highly conformal nanocoating that is beneficial in low-noise recordings21

Huang, Jianyu

493

Molecular Dynamics of Methanol Monocation (CH3OH+ ) in Strong  

E-Print Network [OSTI]

ultrafast hydrogen migration.7,8 The 38 fs 800 nm pump pulse produced methanol monocation, and a probe pulseMolecular Dynamics of Methanol Monocation (CH3OH+ ) in Strong Laser Fields Bishnu Thapa and H surfaces of methanol neutral, monocation, and singlet and triplet dication were explored using the CBS

Schlegel, H. Bernhard

494

Molecular Biology of the Cell Vol. 16, 48524866, October 2005  

E-Print Network [OSTI]

Molecular Biology of the Cell Vol. 16, 4852­4866, October 2005 Helicobacter pylori VacA Cytotoxin cytotoxin VacA is a major virulence factor of Helicobacter pylori, a bacterium responsible for gastrodu-independent mechanism, and routed to the degradative compartment. INTRODUCTION Gastric infection by Helicobacter pylori

Paris-Sud XI, Université de

495

DISCOVERING BRAIN MECHANISMS AND THE RULES OF MOLECULAR  

E-Print Network [OSTI]

DISCOVERING BRAIN MECHANISMS AND THE RULES OF MOLECULAR BIOLOGY Paul Shapshak, PhD*1 and Robert-324-2723 ABSTRACT The human genome has approximately 30,000 genes. Brain cells express at least 15,000. The human brain is subject to many acute and chronic diseases including viral encephalitis, AIDS/HIV Associated

Stengel, Robert F.

496

Molecular Determinants and Dynamics of Hepatitis C Virus Secretion  

E-Print Network [OSTI]

Molecular Determinants and Dynamics of Hepatitis C Virus Secretion Kelly E. Coller, Nicholas S virus (HCV) production involves the assembly of virions on or near the surface of lipid droplets. However, the cellular requirements for and a mechanistic understanding of HCV secretion are incomplete

497

Phenotypic plasticity: linking molecular mechanisms with evolutionary outcomes  

E-Print Network [OSTI]

Phenotypic plasticity: linking molecular mechanisms with evolutionary outcomes CARL D. SCHLICHTING1-ordinating editor: A. Novoplansky Abstract. We argue that phenotypic plasticity should be broadly construed level, all plastic responses originate at the level of individual cells, which receive and process

Novoplansky, Ariel

498

Molecular basis of infrared detection by Elena O. Gracheva1  

E-Print Network [OSTI]

, snakes detect infrared signals through a mechanism involving radiant heating of the pit organ, ratherARTICLES Molecular basis of infrared detection by snakes Elena O. Gracheva1 *, Nicholas T. Ingolia2 system for detecting infrared radiation, enabling them to generate a `thermal image' of predators or prey

Newman, Eric A.

499

Anomalies of water nanobubbles and nanodroplets: molecular undercoordination  

E-Print Network [OSTI]

Molecular undercoordination shortens and stiffens the H-O bond but lengthens and softens the O:H nonbond simultaneously associated with O 1s energy entrapment and nonbonding electron dual polarization, which dictates behavior of water and ice dominated by undercoordinated molecules, such as droplets, bubbles, defects, skins, etc.

Chang Q. Sun

2015-02-21T23:59:59.000Z

500

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 than AsV or AsIII , their reduction can produce very toxic MMAIII or DMAIII . Aluminum oxides

Sparks, Donald L.