Monte Carlo simulation of a lyotropic first-order isotropic-nematic phase transition in a lattice polymer model

摘要

We present a Monte Carlo simulation of the bond-fluctuation lattice model, using a Hamiltonian which introduces a change in the conformational statistics of the polymer chains from Gaussian behavior at high temperatures to rigid rod behavior at low temperatures. We do not introduce any attractive interaction between the chains. Upon cooling, the aspect ratio of the chains increases above the critical value for the density employed in the simulation, and we observe an entropically driven phase transition into a nematic phase. We examine this transition quantitatively by a careful finite size scaling study using an optimized cumulant intersection method, and show that the transition is of first order. [S1063-651X(99)12302-X]. [References: 47]