COMPUTER SIMULATION OF NITROGEN ADSORPTION ON A MOLECULAR MODEL OF ACTIVATED CARBON AND ITS COMPARISON WITH EXPERIMENT

被引：0
|
作者：
Albesa, Alberto G. [1 ]
机构：
[1] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, Inst Invest Fis Quim Teor & Aplicadas INIFTA, CC 16,Suc 4, RA-1900 La Plata, Buenos Aires, Argentina
来源：
AVANCES EN CIENCIAS E INGENIERIA | 2010年 / 1卷 / 02期
关键词：
activated Carbon; modeling; adsorption; simulation;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A model of nanoporous carbon consisting of polyaromatic molecules with different number of rings is described, in order to get different basic structural units. The adsorption of nitrogen and the isosteric heat in these models are studied via Monte Carlo simulations. Nitrogen is described by the 1-centre Lennard-Jones model and its a pairwise potential of interaction potential is used. Specific areas of the substrates show a good correlation with data obtained experimentally, as well as simulated isotherms. The results show no significant effect on the size of aggregates (clusters) in the adsorption capacity or the isosteric heat, except in the case of smaller clusters, where an increase in isosteric heat is observed with higher loads.
引用
收藏
页码：47 / 58
页数：12
相关论文
共 50 条
  • [11] Experiment and molecular simulation for liquid phase adsorption of triethylenetetramine on activated carbon: equilibrium, kinetics, thermodynamics and molecular behavior
    Zhang, Qi
    Ma, Xiang C.
    He, Chang
    Chen, Qing L.
    Zhang, Bing J.
    CARBON LETTERS, 2023, 33 (07) : 1977 - 1991
  • [12] Experiment and molecular simulation for liquid phase adsorption of triethylenetetramine on activated carbon: equilibrium, kinetics, thermodynamics and molecular behavior
    Qi Zhang
    Xiang C. Ma
    Chang He
    Qing L. Chen
    Bing J. Zhang
    Carbon Letters, 2023, 33 (7) : 1977 - 1991
  • [13] Nitrogen adsorption in carbon aerogels: A molecular simulation study
    Gavalda, S
    Gubbins, KE
    Hanzawa, Y
    Kaneko, K
    Thomson, KT
    LANGMUIR, 2002, 18 (06) : 2141 - 2151
  • [14] Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment
    Talu, O
    Myers, AL
    AICHE JOURNAL, 2001, 47 (05) : 1160 - 1168
  • [15] Computer simulation of activated carbon adsorption for multi-component systems
    Lo, IMC
    Alok, PA
    ENVIRONMENT INTERNATIONAL, 1996, 22 (02) : 239 - 252
  • [16] Experimental measurements and computer simulation of methane adsorption on activated carbon fibers
    Shao, Xiaohong
    Wang, Wenchuan
    Zhang, Xuejun
    CARBON, 2007, 45 (01) : 188 - 195
  • [17] Molecular simulation of adsorption of Stockmayer fluid in activated carbon pores
    Jin, WZ
    Wang, WC
    ACTA CHIMICA SINICA, 2000, 58 (06) : 622 - 626
  • [18] Competitive adsorption of benzene and water vapor on lignite-based activated carbon: Experiment and molecular simulation study
    Huang, Yang
    Cheng, Qingfeng
    Wang, Zhen
    Liu, Shengyu
    Zou, Changwu
    Guo, Jinsong
    Guo, Xujing
    CHEMICAL ENGINEERING JOURNAL, 2020, 398 (398)
  • [19] Nitrogen adsorption in slit pores at ambient temperatures. Comparison of simulation and experiment
    Kaneko, K., 1600, ACS, Washington (10):
  • [20] NITROGEN ADSORPTION IN SLIT PORES AT AMBIENT-TEMPERATURES - COMPARISON OF SIMULATION AND EXPERIMENT
    KANEKO, K
    CRACKNELL, RF
    NICHOLSON, D
    LANGMUIR, 1994, 10 (12) : 4606 - 4609
12345