Isotropic-nematic interfacial tension of hard and soft rods: Application of advanced grand canonical biased-sampling techniques

摘要

Coexistence between the isotropic and the nematic phase in suspensions of rods is studied using grand canonical Monte Carlo simulations with a bias on the nematic order parameter. The biasing scheme makes it possible to estimate the interfacial tension gamma(IN) in systems of hard and soft rods. For hard rods with L/D=15, we obtain gamma(IN)approximate to 1.4k(B)T/L-2, with L the rod length, D the rod diameter, T the temperature, and k(B) the Boltzmann constant. This estimate is in good agreement with theoretical predictions, and the order of magnitude is consistent with experiments.