A COMPUTER-SIMULATION STUDY OF FLUIDS IN MODEL SLIT, TUBULAR, AND CUBIC MICROPORES

Computer simulation studies have been carried out, using a novel method, to examine the behavior of fluids in various confined geometries, including, slit pores, square and cylindrical tubular pores, cubic pores, and pores with rough walls. The method used to model these pores allows for the permeability of the pore wall to the confined fluid to be controlled precisely between the impermeable and totally permeable limits, while at the same time maintaining the atomic nature of the pore wall. These systems have been studied with several models for the pore wall for a wide range of state conditions. The results obtained for nonuniform density distributions, wall permeabilities, and diffusion coefficients are examined in detail.