First principles Monte Carlo simulations of reactive phase and sorption equilibria

被引:0
|
作者
Fetisov, Evgenii [1 ]
Shah, Mansi [2 ]
Knight, Christopher [3 ]
Siepmann, J. [1 ,2 ]
机构
[1] Univ Minnesota, Chem, Minneapolis, MN USA
[2] Univ Minnesota, Chem Engn & Mat Sci, Minneapolis, MN USA
[3] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
154
引用
收藏
页数:1
相关论文
共 50 条
  • [31] THE CONDITION OF MICROSCOPIC REVERSIBILITY IN GIBBS ENSEMBLE MONTE-CARLO SIMULATIONS OF PHASE-EQUILIBRIA
    RULL, LF
    JACKSON, G
    SMIT, B
    MOLECULAR PHYSICS, 1995, 85 (03) : 435 - 447
  • [32] Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates
    Qiu, Nianxiang
    Bai, Xiaojing
    Sun, Ningru
    Yu, Xiaohui
    Yang, Longbin
    Li, Yanjun
    Yang, Minghui
    Huang, Qing
    Du, Shiyu
    JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 122 (42): : 9724 - 9737
  • [33] Monte Carlo simulation of sorption equilibria for nitrogen and oxygen on LiLSX zeolite
    Jale, SR
    Bülow, M
    Fitch, FR
    Perelman, N
    Shen, D
    JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (22): : 5272 - 5280
  • [34] Monte Carlo methods for the study of phase transitions and phase equilibria
    Binder, K.
    EUROPEAN PHYSICAL JOURNAL B, 2008, 64 (3-4): : 307 - 314
  • [35] Monte Carlo methods for the study of phase transitions and phase equilibria
    K. Bindera
    The European Physical Journal B, 2008, 64 : 307 - 314
  • [36] First principles Monte Carlo simulations of water along the vapor-liquid coexistence line
    Siepmann, J. Ilja
    McGrath, Matthew J.
    Kuo, I-F Will
    Mundy, Christopher J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
  • [37] First-principles-based kinetic Monte Carlo simulations of methanol synthesis on copper surfaces
    Mei, Donghai
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [38] Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations
    Meskine, Hakim
    Matera, Sebastian
    Scheffler, Matthias
    Reuter, Karsten
    Metiu, Horia
    SURFACE SCIENCE, 2009, 603 (10-12) : 1724 - 1730
  • [39] Grand Canonical Monte Carlo simulations of sorption equilibria in silicalite-1 type zeolite: Application to hydrocarbons.
    Pricl, S
    Fermeglia, M
    Simonetta, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 224 : U615 - U616
  • [40] Pure and binary component sorption equilibria of light hydrocarbons in the zeolite silicalite from grand canonical Monte Carlo simulations
    Macedonia, MD
    Maginn, EJ
    FLUID PHASE EQUILIBRIA, 1999, 158 : 19 - 27