Description of a polar molecular liquid in a disordered microporous material with activating chemical groups by a replica RISM theory
We develop a replica generalization of the reference interaction site model (replica RISM) integral equation theory to describe the structure and thermodynamics of a polar molecular liquid sorbed in a quenched disordered porous matrix including polar chemical groups. It provides a successful appr...
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| Date: | 2001 |
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| Main Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2001
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/120521 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Description of a polar molecular liquid in a disordered microporous material with activating chemical groups by a replica RISM theory / F. Hirata, A. Kovalenko // Condensed Matter Physics. — 2001. — Т. 4, № 4(28). — С. 643-678. — Бібліогр.: 70 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| Summary: | We develop a replica generalization of the reference interaction site model
(replica RISM) integral equation theory to describe the structure and thermodynamics
of a polar molecular liquid sorbed in a quenched disordered
porous matrix including polar chemical groups. It provides a successful approach
to realistic models of molecular liquids, and properly allows for the
effect of a quenched disordered medium on the sorbed liquid. The description
can be readily extended to a mobile liquid comprising a mixture of ionic
and polar molecular species. The replica RISM integral equations are complemented
by the HNC closure and its partial linearization (PLHNC), adequate
to ionic and polar molecular liquids. In these approximations, closed
expressions for the excess chemical potentials of the quenched-annealed
system are derived. We extend the description to the case of soft core interaction
potentials between all species of the quenched-annealed system,
in which the liquid and matrix equilibrium distributions are characterized
in general by two different temperatures. The replica RISM/PLHNC-HNC
theory is applied to water sorbed in a quenched matrix roughly modelling
porous carboneous material activated with carboxylic (-COOH) groups.
The results are in qualitative agreement with experiment for water confined
in disordered materials. |
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