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

A Monte Carlo simulation is used to study the segregation of liquid crystal molecules (short chains) in a heterogeneous matrix (of barrier concentrati on p(b)) in an ordering field (E). Aggregation of molecules, pinned by the matrix barriers, is enhanced at loser temperature (T) and higher barrier co ncentrations via clusters of clustering growth. Variation of the radial dis tribution function with T and pbi rms displacement of molecules, and visual analysis;is of their distribution reveal that the size of the molecular ag gregates is relatively larger and less dispersed at higher p(b)(= 0.1) than that at a lon;er p(b)(= 0.01) at T = 0.2. The orientational molecular orde ring is found to be lower at low temperature at higher p(b). Molecules rema in segregated at higher temperatures unless the porosity is reduced and the ordering field is increased considerably.