Molecular modeling of diffusion in rarefied gases and nanoparticle-gas suspensions using a stochastic approach

摘要

The algorithm for computation of the transport coefficients of nanoparticle-gas suspension is suggested. In its base lies stochastic modeling of phase trajectories considered molecular systems. The Lennard-Jones intermolecular interaction potential is used for intermolecular interactions and Rudyak-Krasnluckii for nanoparticle-molecule. Naturally in this algorithm the conservation laws are performed. The efficiency of the algorithm is demonstrated by the calculation of the diffusion coefficient of several suspensions: a drop of water in the air and Cu_2O in N_2.