Reactive first principles Monte Carlo simulations of nitrogen/oxygen and hydrogen sulfide/carbon dioxide mixtures

被引：0
|
作者：
Fetisov, Evgenii [1 ]
Shah, Mansi [1 ,3 ]
Kuo, I-Feng [4 ]
Knight, Christopher [2 ]
Siepmann, J. Ilja [1 ,3 ]
机构：
[1] Univ Minnesota, Chem, Minneapolis, MN USA
[2] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA
[3] Univ Minnesota, Chem Engn & Mat Sci, Minneapolis, MN USA
[4] Lawrence Livermore Natl Lab, Livermore, CA USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 253卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
217
引用
收藏
页数：1
相关论文
共 50 条
  • [21] Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon aerogels
    Pang, Hao-Qiang
    Li, Shen
    Li, Zeng-Yao
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2021, 46 (70) : 34807 - 34821
  • [22] Bridging the gap: First principles Monte Carlo simulations for fluid phase equilibria
    Siepmann, J. Ilja
    McGrath, Matthew J.
    Kuo, I-F. Will
    Mundy, Christopher J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [23] First-principles and Monte Carlo simulations of high-entropy MXenes
    Oyeniran, Noah
    Chowdhury, Oyshee
    Hu, Chongze
    APPLIED PHYSICS LETTERS, 2025, 126 (12)
  • [24] First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors
    Fetisov, Evgenii O.
    Kuo, I-Feng William
    Knight, Chris
    VandeVondele, Joost
    Van Voorhis, Troy
    Siepmann, J. Ilja
    ACS CENTRAL SCIENCE, 2016, 2 (06) : 409 - 415
  • [25] Monte Carlo simulations of the hydrogen adsorption in multiwall carbon nanotubes.
    Hu, NP
    Sun, XY
    Hsu, A
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 229 : U927 - U927
  • [26] Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon cones
    Gotzias, A.
    Heiberg-Andersen, H.
    Kainourgiakis, M.
    Steriotis, Th.
    APPLIED SURFACE SCIENCE, 2010, 256 (17) : 5226 - 5231
  • [27] A first-principles study aided with Monte Carlo simulations of carbon doped iron-manganese alloys
    Comtesse, D.
    Herper, H. C.
    Hucht, A.
    Entel, P.
    EUROPEAN PHYSICAL JOURNAL B, 2012, 85 (10):
  • [28] A first-principles study aided with Monte Carlo simulations of carbon doped iron-manganese alloys
    D. Comtesse
    H. C. Herper
    A. Hucht
    P. Entel
    The European Physical Journal B, 2012, 85
  • [29] THERMODYNAMIC PROPERTIES OF HYDROGEN-SULFIDE, CARBON-DIOXIDE AND THEIR MIXTURES
    ZMUDZINSKAZUREK, B
    INZYNIERIA CHEMICZNA I PROCESOWA, 1995, 16 (03): : 365 - 378
  • [30] Solubility of mixtures of hydrogen sulfide and carbon dioxide in aqueous solutions of triethanolamine
    Jou, FY
    Otto, FD
    Mather, AE
    JOURNAL OF CHEMICAL AND ENGINEERING DATA, 1996, 41 (05): : 1181 - 1183
12345