화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.23, 12067-12073, 2004
Isotropic-nematic transition of hard rods immersed in random sphere matrices
Using replica density functional theory and Monte Carlo computer simulations we investigate a system of annealed hard spherocylinders adsorbed in a matrix of quenched hard spheres. Theoretical predictions for the partition coefficient, defined as the ratio of density of rods in the matrix and that in a reservoir, agree well with simulation results. Theory predicts the isotropic-nematic transition to remain first order upon increasing sphere packing fraction, and to shift towards lower rod densities. This scenario is consistent with our simulation results that clearly show a jump in the nematic order parameter upon increasing the rod density at constant matrix packing fraction, corresponding to the isotropic-nematic transition, even for sphere matrix packing fractions less than or similar to0.3.(C) 2004 American Institute of Physics.