A Kinetic Theory Approach To Ordered Fluids: Direct Simulation Monte Carlo Methods

Abstract

We present a direct simulation Monte Carlo (DSMC) method for the kinetic theory of ordered fluids recently introduced by the authors. The microscopic constituents of these fluids carry an order parameter belonging to a manifold. The method applies Strang splitting to couple a Monte Carlo treatment of the binary collisions with a symplectic integration of the mean-field Vlasov transport on the order-parameter manifold. We use the Nanbu-Babovsky approach for Maxwellian collision kernels, and Bird's acceptance-rejection method for general ones. The mean-field Vlasov force is reconstructed from the particle ensemble at each time step. We also include a Bhatnagar-Gross-Krook (BGK) / Andersen thermostat to control the system temperature. We formulate the method for a generic order-parameter manifold, and specialize it to two-dimensional calamitic (rod-like) molecules. Numerical tests validate the method. We confirm the relaxation to the Maxwellian distribution predicted by the H-theorem, and simulate the mean-field alignment driven by quadratic, Kuramoto, and Onsager interaction potentials. With the Onsager potential we successfully capture the isotropic-nematic phase transition at the correct critical temperature.