Scaled Particle Theory for Multicomponent Hard Sphere Fluids Confined in Random Porous Media
| Autor: | Wen-Fei Dong, Shuangliang Zhao, Xiuting Chen, M. F. Holovko, Wei Chen |
|---|---|
| Přispěvatelé: | Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chinese Academy of Sciences [Beijing] (CAS), ECUST, Institute for Condensed Matter Physics of NAS of Ukraine (ICMP), National Academy of Sciences of Ukraine (NASU), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC) |
| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Chemistry Monte Carlo method confined fluid Binary number 16. Peace & justice 01 natural sciences Surfaces Coatings and Films [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry scaled particle theory Matrix (mathematics) symbols.namesake Grand canonical ensemble Helmholtz free energy 0103 physical sciences Materials Chemistry symbols Particle Isomorphism Statistical physics [PHYS.COND.CM-SM]Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech] Physical and Theoretical Chemistry 010306 general physics Porous medium [PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft] |
| Zdroj: | Journal of Physical Chemistry B Journal of Physical Chemistry B, 2016, 120 (24), pp.5491-5504. ⟨10.1021/acs.jpcb.6b02957⟩ Journal of Physical Chemistry B, American Chemical Society, 2016, 120 (24), pp.5491-5504. ⟨10.1021/acs.jpcb.6b02957⟩ |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/acs.jpcb.6b02957 |
| Popis: | International audience; The formulation of scaled particle theory (SPT) is presented for a quite general model of fluids confined in a random porous media, i.e., a multicomponent hard sphere (HS) fluid in a multicomponent hard sphere or a multicomponent overlapping hard sphere (OHS) matrix. The analytical expressions for pressure, Helmholtz free energy, and chemical potential are derived. The thermodynamic consistency of the proposed theory is established. Moreover, we show that there is an isomorphism between the SPT for a multicomponent system and that for a one-component system. Results from grand canonical ensemble Monte Carlo simulations are also presented for a binary HS mixture in a one-component HS or a one-component OHS matrix. The accuracy of various variants derived from the basic SPT formulation is appraised against the simulation results. Scaled particle theory, initially formulated for a bulk HS fluid, has not only provided an analytical tool for calculating thermodynamic properties of HS fluid but also helped to gain very useful insight for elaborating other theoretical approaches such as the fundamental measure theory (FMT). We expect that the general SPT for multicomponent systems developed in this work can contribute to the study of confined fluids in a similar way. |
| Databáze: | OpenAIRE |
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