刘涛; 刘洪来; 袁渭康
LIU Tao; LIU Honglai; YUAN Weikang
摘要: The grand canonical Monte Carlo (GCMC), the canonical Monte Carlo by using equal probability perturbation, and the molecular dynamics (MD) methods were used to study the capillary phase-transition (capillary condensation and evaporation) and self-diffusion for a simple Lennard-Jones model of ethylene confined in slit carbon pores of 2.109 nm at temperatures between 141.26 K and 201.80 K. The critical point of capillary phase-transition was extrapolatedby the critical power law and the law of rectilinear diameter from the capillary phase-transition data in the near critical region. The effects of temperature and fluid density on the parallel self-diffusion coefficients of ethylene molecules confined in the slit carbon pores were examined. The resultsshowed that the parallel selfdiffusion coefficients in the capillary phase transition area strongly depended on the fluids local densities in the slit carbon pores.