On the structure of a confined ideal gas: A statistical mechanical description with an external field

被引:8
作者
Mercier Franco, Luis Fernando [1 ]
机构
[1] Univ Estadual Campinas, Sch Chem Engn, Av Albert Einstein 500, BR-13083852 Campinas, SP, Brazil
关键词
Statistical mechanics; Confined fluids; Ideal gas; DENSITY-FUNCTIONAL THEORY; MOLECULAR SIMULATIONS; PHASE-EQUILIBRIUM; ADSORPTION; MIXTURES; PREDICTION; METHANE; SOLIDS; SHAPE;
D O I
10.1016/j.fluid.2019.02.014
中图分类号
O414.1 [热力学];
学科分类号
摘要
All fluids are somehow confined; even the ideal gas is by definition a confined fluid model. For all practical purposes, if the distance between the confining walls is reasonably large, the confinement effect is negligible. Nevertheless, whenever this distance is about a few nanometers, the confinement effect is unavoidable, and is manifested as an inhomogeneity in the fluid particles distribution. Here, a statistical mechanical framework from which the structure of a confined ideal gas can be directly calculated is derived. As a case study, the structure of an ideal gas confined by planar graphite walls is determined with the proposed theory and compared to Monte Carlo simulations. The gratifyingly perfect agreement between these two approaches shows the correctness of the proposed theory. The influences of pore size and temperature are analyzed. The theoretical results obtained here serve as a limit that is obeyed by any low density confined fluid. (C) 2019 Elsevier B.V. All rights reserved.
引用
收藏
页码:99 / 103
页数:5
相关论文
共 33 条
[1]  
[Anonymous], 2017, COMPUTER SIMULATION
[2]  
[Anonymous], 2000, STAT MECH
[3]  
[Anonymous], 1998, Thermodynamics and an introduction to thermostatistics
[4]   Potential Theory of Adsorption for Associating Mixtures: Possibilities and Limitations [J].
Bjorner, Martin G. ;
Shapiro, Alexander A. ;
Kontogeorgis, Georgios M. .
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2013, 52 (07) :2672-2684
[5]   An iSAFT Density Functional Theory for Associating Polyatomic Molecules [J].
Bymaster, Adam ;
Chapman, Walter G. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (38) :12298-12307
[6]   2D-SAFT-VR approach to study of the adsorption isotherms for binary mixtures [J].
Castro, Martin ;
Martinez, Alejandro .
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2013, 19 (01) :63-70
[7]   Phase Equilibrium with External Fields: Application to Confined Fluids [J].
Dawass, Noura ;
D'Lima, Michelle L. ;
Economou, Ioannis G. ;
Castier, Marcelo .
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2016, 61 (08) :2873-2885
[8]   Using molecular simulation to characterise metal-organic frameworks for adsorption applications [J].
Dueren, Tina ;
Bae, Youn-Sang ;
Snurr, Randall Q. .
CHEMICAL SOCIETY REVIEWS, 2009, 38 (05) :1237-1247
[9]   Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State [J].
Franco, Luis F. M. ;
Economou, Ioannis G. ;
Castier, Marcelo .
LANGMUIR, 2017, 33 (42) :11291-11298
[10]   Anisotropic parallel self-diffusion coefficients near the calcite surface: A molecular dynamics study [J].
Franco, Luis F. M. ;
Castier, Marcelo ;
Economou, Ioannis G. .
JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (08)