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

Abstract:

A Monte Carlo simulation is used to study the segregation of liquid crystal molecules (short chains) in a heterogeneous matrix (of barrier concentration ) 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 , 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 than that at a lower at T=0.2. The orientational molecular ordering is found to be lower at low temperature at higher . Molecules remain segregated at higher temperatures unless the porosity is reduced and the ordering field is increased considerably.