Thermodynamics of d-dimensional hard sphere fluids confined to micropores

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We derive an analytical expression of the second virial coefficient of d-dimensional hard sphere fluids confined to slit pores by applying Speedy and Reiss' interpretation of cavity space. We confirm that this coefficient is identical to the one obtained from the Mayer cluster expansion up to second order with respect to fugacity. The key step of both approaches is to evaluate either the surface area or the volume of the d-dimensional exclusion sphere confined to a slit pore. We, further, present an analytical form of thermodynamic functions such as entropy and pressure tensor as a function of the size of the slit pore. Molecular dynamics simulations are performed for d = 2 and d = 3, and the results are compared with analytically obtained equations of state. They agree satisfactorily in the low density regime, and, for given density, the agreement of the results becomes excellent as the width of the slit pore gets smaller, because the higher order virial coefficients become unimportant. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3564917]
Publisher
AMER INST PHYSICS
Issue Date
2011-03
Language
English
Article Type
Article
Keywords

METAL-ORGANIC FRAMEWORKS; POLYMER ELECTROLYTE MEMBRANES; SINGLE-FILE DIFFUSION; EQUATION-OF-STATE; HYDROGEN STORAGE; FUEL-CELLS; STATISTICAL GEOMETRY; CYLINDRICAL PORE; H-2 STORAGE; MECHANISM

Citation

JOURNAL OF CHEMICAL PHYSICS, v.134, no.11

ISSN
0021-9606
DOI
10.1063/1.3564917
URI
http://hdl.handle.net/10203/98474
Appears in Collection
EEW-Journal Papers(저널논문)CH-Journal Papers(저널논문)
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