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Title: First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

Authors:
 [1];  [2];  [3];  [4];  [5];  [6]
  1. Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States
  2. Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States
  3. Leadership Computing Facility, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, United States
  4. Department of Materials, ETH Zurich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland
  5. Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Building 6-229, Cambridge, Massachusetts 02139-4307, United States
  6. Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States, Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, Minnesota 55455-0132, United States
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division; Argonne National Laboratory - Argonne Leadership Computing Facility
OSTI Identifier:
1256780
Alternate Identifier(s):
OSTI ID: 1350690; OSTI ID: 1367967
Report Number(s):
LLNL-JRNL-686898
Journal ID: ISSN 2374-7943
Grant/Contract Number:  
AC52-07NA27344; AC02-06CH11357
Resource Type:
Published Article
Journal Name:
ACS Central Science
Additional Journal Information:
Journal Name: ACS Central Science Journal Volume: 2 Journal Issue: 6; Journal ID: ISSN 2374-7943
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE

Citation Formats

Fetisov, Evgenii O., Kuo, I-Feng William, Knight, Chris, VandeVondele, Joost, Van Voorhis, Troy, and Siepmann, J. Ilja. First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors. United States: N. p., 2016. Web. doi:10.1021/acscentsci.6b00095.
Fetisov, Evgenii O., Kuo, I-Feng William, Knight, Chris, VandeVondele, Joost, Van Voorhis, Troy, & Siepmann, J. Ilja. First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors. United States. doi:10.1021/acscentsci.6b00095.
Fetisov, Evgenii O., Kuo, I-Feng William, Knight, Chris, VandeVondele, Joost, Van Voorhis, Troy, and Siepmann, J. Ilja. Mon . "First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors". United States. doi:10.1021/acscentsci.6b00095.
@article{osti_1256780,
title = {First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors},
author = {Fetisov, Evgenii O. and Kuo, I-Feng William and Knight, Chris and VandeVondele, Joost and Van Voorhis, Troy and Siepmann, J. Ilja},
abstractNote = {},
doi = {10.1021/acscentsci.6b00095},
journal = {ACS Central Science},
number = 6,
volume = 2,
place = {United States},
year = {2016},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acscentsci.6b00095

Citation Metrics:
Cited by: 3 works
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Works referencing / citing this record:

Improving the accuracy of computing chemical potentials in CFCMC simulations
journal, June 2019


Improving the accuracy of computing chemical potentials in CFCMC simulations
journal, June 2019