A Molecular Dynamics Study of the Adsorption Equilibrium and Density Of Adsorbates

被引：0
|
作者：
A. M. Tolmachev
K. M. Anuchin
P. E. Fomenkov
M. R. Gumerov
机构：
[1] Moscow State University,
来源：
Journal of Structural Chemistry | 2018年 / 59卷
关键词：
adsorption; adsorption isotherms; numerical experiment; molecular dynamics; slit-like micropores; carbon adsorbents;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We consider our variants of applying a molecular dynamics method to quantitatively calculate adsorption isotherms of gases and vapor and their mixtures on microporous active coals in a wide temperature range (lower and higher than the critical one for adsorptives) and the dependence of adsorbate densities on the width of slit-like micropores.
引用
收藏
页码：1952 / 1959
页数：7
相关论文
共 50 条
  • [31] A MOLECULAR-DYNAMICS STUDY OF THE EQUILIBRIUM RELAXATION FOR INHOMOGENEOUS SYSTEMS
    BREY, JJ
    ORDONEZ, JG
    SANTOS, A
    MOLECULAR PHYSICS, 1983, 50 (05) : 1163 - 1171
  • [32] Equilibrium molecular dynamics study of phonon thermal transport in nanomaterials
    Zhong, ZR
    Wang, XW
    Xu, J
    NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 2004, 46 (05) : 429 - 446
  • [33] Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces
    Zeng, Zhen-Hua
    Da Silva, Juarez L. F.
    Li, Wei-Xue
    PHYSICAL REVIEW B, 2010, 81 (08):
  • [34] Study of Thermal Conductivity of Germanene Based on the Equilibrium and Non-Equilibrium Molecular Dynamics
    Dong, Haikuan
    Xiu, Xiaoming
    Shi, Libin
    Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2019, 48 (12): : 3990 - 3996
  • [35] Hydrogen and deuterium adsorption on uranium decorated graphene nanosheets: A combined molecular dynamics and density functional theory study
    Ghalami, Zahra
    Ghoulipour, Vanik
    Khanchi, Alireza
    CURRENT APPLIED PHYSICS, 2019, 19 (04) : 536 - 541
  • [36] Study of Thermal Conductivity of Germanene Based on the Equilibrium and Non-Equilibrium Molecular Dynamics
    Dong Haikuan
    Xiu Xiaoming
    Shi Libin
    RARE METAL MATERIALS AND ENGINEERING, 2019, 48 (12) : 3990 - 3996
  • [37] Adsorption mechanism of cefradine on three microplastics: A combined molecular dynamics simulation and density functional theory calculation study
    Zhao, Gaolu
    Li, Wanting
    Xu, Chuanhao
    Qin, Qingsong
    Fan, Wenjie
    Li, Xuehua
    Zhao, Dan
    SCIENCE OF THE TOTAL ENVIRONMENT, 2024, 951
  • [38] Density functional study of adsorption of molecular hydrogen on graphene layers
    Arellano, JS
    Molina, LM
    Rubio, A
    Alonso, JA
    JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (18): : 8114 - 8119
  • [39] STUDY OF THE ADSORPTION AND DESORPTION OF MULTIPLE ADSORBATES IN A FIXED-BED
    HUANG, CC
    FAIR, JR
    AICHE JOURNAL, 1988, 34 (11) : 1861 - 1877
  • [40] Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions
    Reilly, Anthony M.
    Wann, Derek A.
    Morrison, Carole A.
    Rankin, David W. H.
    CHEMICAL PHYSICS LETTERS, 2007, 448 (1-3) : 61 - 64
12345