Capillary phenomena in the framework of the two-dimensional density functional theory

被引:6
|
作者
Ustinov, EA
Do, DD [1 ]
机构
[1] Univ Queensland, Dept Chem Engn, St Lucia, Qld 4072, Australia
[2] St Petersburg State Technol Inst, St Petersburg 190013, Russia
来源
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY | 2005年 / 11卷 / Suppl 1期
关键词
adsorption; cylindrical pore; density functional theory; capillary condensation; nucleation;
D O I
10.1007/s10450-005-5911-x
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present results of application of the density functional theory (DFT) to adsorption and desorption in finite and infinite cylindrical pores accounting for the density distribution in radial and axial directions. Capillary condensation via formation of bridges is considered using canonical and grand canonical versions of the 2D DFT. The potential barrier of nucleation is determined as a function of the bulk pressure and the pore diameter. In the framework of the conventional assumptions on intermolecular interactions both 1D and 2D DFT versions lead to the same results and confirm the classical scenario of condensation and evaporation: the condensation occurs at the vapor-like spinodal point, and the evaporation corresponds to the equilibrium transition pressure. The analysis of experimental data on argon and nitrogen adsorption on MCM-41 samples seems to not completely corroborate this scenario, with adsorption branch being better described by the equilibrium pressure - diameter dependence. This points to the necessity of the further development of basic representations on the hysteresis phenomena.
引用
收藏
页码:133 / 138
页数:6
相关论文
共 50 条
  • [41] Density-functional theory of two-component Bose gases in one-dimensional harmonic traps
    Hao, Yajiang
    Chen, Shu
    PHYSICAL REVIEW A, 2009, 80 (04):
  • [42] Optical and dielectric response of two-dimensional WX2 (X = Cl, O, S, Se, Te) monolayers: A comprehensive study based on density functional theory
    Kumar, Vipin
    Mishra, Rajneesh Kumar
    Choi, Gyu Jin
    Ryu, Jeong Won
    Kumar, Pushpendra
    Gwag, Jin Seog
    LUMINESCENCE, 2023, 38 (07) : 1368 - 1373
  • [43] Modification of metals and ligands in two-dimensional conjugated metal-organic frameworks for CO2 electroreduction: A combined density functional theory and machine learning study
    Xing, Guanru
    Liu, Shize
    Sun, Guang-Yan
    Liu, Jing-yao
    JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2025, 677 : 111 - 119
  • [44] Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory
    Liu, Yuan
    Ta, An T.
    Pandey, Shubham
    Park, Kyoung Chul
    Hu, Shenyang
    Shustova, Natalia B.
    Phillpot, Simon R.
    COMPUTATIONAL MATERIALS SCIENCE, 2023, 230
  • [45] Density functional theory study of emerging pollutants removal from water by covalent triazine based framework
    Khan, Adnan Ali
    Ahmad, Rashid
    Ahmad, Iftikhar
    JOURNAL OF MOLECULAR LIQUIDS, 2020, 309
  • [46] Modeling of adsorption in finite cylindrical pores by means of density functional theory
    Ustinov, EA
    Do, DD
    ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2005, 11 (5-6): : 455 - 477
  • [47] Modeling of Adsorption in Finite Cylindrical Pores by Means of Density Functional Theory
    E. A. Ustinov
    D. D. Do
    Adsorption, 2005, 11 : 455 - 477
  • [48] Bulk and interfacial properties of semiflexible polymers: A density functional theory study
    Egorov, Sergei A.
    JOURNAL OF MOLECULAR LIQUIDS, 2022, 356
  • [49] On the density functional theory
    Sarry, A. M.
    Sarry, M. F.
    PHYSICS OF THE SOLID STATE, 2012, 54 (06) : 1315 - 1322
  • [50] Semiflexible polymers confined in a slit pore with attractive walls: two-dimensional liquid crystalline order versus capillary nematization
    Milchev, Andrey
    Egorov, Sergei A.
    Binder, Kurt
    SOFT MATTER, 2017, 13 (09) : 1888 - 1903