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

Journal Article · · ACS Central Science
 [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
+ Show Author Affiliations

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; Argonne National Laboratory - Argonne Leadership Computing Facility
Grant/Contract Number:
AC52-07NA27344; AC02-06CH11357
OSTI ID:
1256780
Alternate ID(s):
OSTI ID: 1350690; OSTI ID: 1367967
Report Number(s):
LLNL-JRNL-686898
Journal Information:
ACS Central Science, Journal Name: ACS Central Science Vol. 2 Journal Issue: 6; ISSN 2374-7943
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 14 works
Citation information provided by
Web of Science

References (34)

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Detection of circumstellar nitric oxide: Enhanced nitrogen abundance in IRC +10420⋆⋆⋆ journal December 2013
Liquid Water from First Principles:  Investigation of Different Sampling Approaches journal August 2004
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Thermodynamic properties of the system N2O4?2NO2?2NO+ O2 journal May 1970
Properties of reactive oxygen species by quantum Monte Carlo journal July 2014
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review† journal February 2008
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal July 2007
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach journal April 2005
Monte Carlo simulation of equilibrium chemical composition of molecular fluid mixtures in the N atoms PT ensemble journal June 1991
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols journal April 2001
Reactive canonical Monte Carlo: A new simulation technique for reacting or associating fluids journal February 1994
Discovering chemistry with an ab initio nanoreactor journal November 2014
Improving the Efficiency of the Aggregation−Volume−Bias Monte Carlo Algorithm journal November 2001
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Miller experiments in atomistic computer simulations journal September 2014
Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets journal November 2006
Simulating Fluid-Phase Equilibria of Water from First Principles † journal January 2006
cp2k: atomistic simulations of condensed matter systems
  • Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1159
journal June 2013
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons journal January 2002
Nitrogen Oxides As a Chemistry Trap in Detonating Oxygen-Rich Materials journal April 2014

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