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Soft Matter and Biological Physics

Eur. Phys. J. E 3, 221-225

A hybrid Monte Carlo approach to molecular aggregation in a porous medium

G.M. Foo1 - R.B. Pandey2

1 Supercomputing and Visualization Unit, Computer Center, National University of Singapore, Singapore 119260
2 Department of Physics and Astronomy, University of Southern Mississippi, Hattiesburg, MS 39406-5046, USA
ras.pandey@usm.edu

Received 29 October 1999 and Received in final form 19 January 2000

Abstract
A Monte Carlo simulation is used to study the segregation of liquid crystal molecules (short chains) in a heterogeneous matrix (of barrier concentration pb) in an ordering field (E). Aggregation of molecules, pinned by the matrix barriers, is enhanced at lower temperature (T) and higher barrier concentrations via clusters of clustering growth. Variation of the radial distribution function with T and pb, rms displacement of molecules, and visual analysis of their distribution reveal that the size of the molecular aggregates is relatively larger and less dispersed at higher pb (= 0.1)than that at a lower pb (= 0.01) at T=0.2. The orientational molecular ordering is found to be lower at low temperature at higher pb. Molecules remain segregated at higher temperatures unless the porosity is reduced and the ordering field is increased considerably.

PACS
47.20.Hw Morphological instability; phase changes - 61.30.Cz Theory and models of liquid crystal structure - 64.75.+g Solubility, segregation, and mixing; phase separation

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