Numerical Simulation of Adsorption Equilibria of Gases on Microporous Active Carbons

被引：1
作者：
Tolmachev, A. M. [1 ]
Fomenkov, P. E. [1 ]
Gumerov, M. R. [1 ]
Kuznetsova, T. A. [1 ]
机构：
[1] Moscow MV Lomonosov State Univ, Fac Chem, Moscow 119991, Russia
来源：
PROTECTION OF METALS AND PHYSICAL CHEMISTRY OF SURFACES | 2020年 / 56卷 / 01期
基金：
俄罗斯基础研究基金会;
关键词：
adsorption; microporous carbons; adsorption isotherms; molecular dynamics method; MOLECULAR-DYNAMICS SIMULATION; ISOTHERMS; MIXTURES; METHANE;
D O I：
10.1134/S2070205120010256
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
It has been demonstrated that adsorption isotherms on microporous activated carbons calculated by the method of molecular dynamics at temperatures higher than critical for adsorbents quantitatively coincide with experimental isotherms at calculations in micropores of finite sizes, with the micropore width being chosen in accordance with the theory of micropore volume filling and properly selected force field.
引用
收藏
页码：6 / 9
页数：4
相关论文
共 16 条
  • [1] [Anonymous], 1975, PROGR SURFACE MEMBRA
  • [2] Anuchin K.M, 2011, THESIS
  • [3] CONSTANT-PRESSURE MOLECULAR-DYNAMICS SIMULATION - THE LANGEVIN PISTON METHOD
    FELLER, SE
    ZHANG, YH
    PASTOR, RW
    BROOKS, BR
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (11) : 4613 - 4621
  • [4] On the Possibility of Application of the TVFM and Lattice-Model Equations at Temperatures above the Critical Values of an Adsorptive
    Fomenkov, P. E.
    Gumerov, M. R.
    Tolmachev, A. M.
    [J]. PROTECTION OF METALS AND PHYSICAL CHEMISTRY OF SURFACES, 2018, 54 (04) : 565 - 568
  • [5] MOLECULAR-DYNAMICS SIMULATION FOR POLYMERS IN THE PRESENCE OF A HEAT BATH
    GREST, GS
    KREMER, K
    [J]. PHYSICAL REVIEW A, 1986, 33 (05): : 3628 - 3631
  • [6] Computation of Adsorption of Binary Mixtures of Gases on Active Carbons by the Molecular Dynamics Method
    Gumerov, M. R.
    Fomenko, P. E.
    Kryuchenkova, N. G.
    Tolmachev, A. M.
    [J]. PROTECTION OF METALS AND PHYSICAL CHEMISTRY OF SURFACES, 2019, 55 (02) : 207 - 210
  • [7] Molecular dynamics investigation of conversion methods for excess adsorption amount of shale gas
    Jiang, Wenbin
    Lin, Mian
    [J]. JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 2018, 49 : 241 - 249
  • [8] Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
    Jorgensen, WL
    Maxwell, DS
    TiradoRives, J
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (45) : 11225 - 11236
  • [9] Thermodynamics of Adsorption of Light Hydrocarbons on Microporous Active Carbons at Supercritical Temperatures
    Kuznetsova, T. A.
    Fomenkov, P. E.
    Kryuchenkova, N. G.
    Tolmachev, A. M.
    [J]. PROTECTION OF METALS AND PHYSICAL CHEMISTRY OF SURFACES, 2017, 53 (03) : 404 - 407
  • [10] Molecular simulation of methane adsorption in shale based on grand canonical Monte Carlo method and pore size distribution
    Liu, Yu
    Zhu, Yanming
    Li, Wu
    Xiang, Jianhua
    Wang, Yang
    Li, Jiahong
    Zeng, Fangui
    [J]. JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 2016, 30 : 119 - 126
12