Monte Carlo simulation on the concentration distribution of non-spherical particles in cylindrical pores

Abstract

Partition coefficients and concentration profiles of rigid, non-spherical, axisymmetric particles between bulk solution and cylindrical pores have been calculated by stochastic Gibbs ensemble Monte Carlo (GEMC) simulation. The element spheres are used to describe the axisymmetric, non-spherical particles. The method of element spheres for describing the particles shows remarkable reduction of computational times. Developed Monte Carlo simulation method can be applied to calculate the equilibrium partitioning of the high volume concentration solution that cannot be solved analytically. The simulation results show that solute density is higher near the pore wall than the pore center. In the case of high concentration, the solute density in the pore is highly dependent upon the bulk solution concentration. And the partition coefficient, K increases with increasing of the aspect ratios and bulk solution concentrations. (C) 2002 Elsevier Science B.V. All rights reserved.