ISSN:
1572-8757
Keywords:
binary adsorption
;
micropores
;
nanopores
;
molecular simulation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Physics
,
Process Engineering, Biotechnology, Nutrition Technology
Notes:
Abstract Monte Carlo and molecular dynamics simulations are performed to study fluid adsorption of a two component fluid in slit pores of nanoscopic dimensions. The slit pores are immersed in a binary fluid bath, which is comprised of spherical molecules having a size ratio of 1.43, at constant temperature and composition. Pore width is varied to determine how the heat capacity and self-diffusion coefficient are linked to the composition and structure of the adsorbed fluid. In pores where the fluid structure is most pronounced, we observe: perfect (or near perfect) exclusion of one component by the other component, a heat capacity that rapidly oscillates and is of greater magnitude than in the fluid bath, and self-diffusion coefficients on the order of 10−8 cm2/s. The behavior of the heat capacity and diffusion coefficients appears to arise from a near solid-like layering of OMCTS that occurs at certain favorable pore widths.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00127096
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