Simulation of a Hard-Sphere Fluid in Bicontinuous Random Media

@article{citeulike:2924887, abstract = {The influence of solid-phase connectivity on size-exclusion partitioning and on diffusion of a dilute hard-sphere fluid in overlapping and nonoverlapping spheres models of porous media is investigated using molecular dynamics and Monte Carlo simulation techniques. Four models are examined, two of which are subject to constrained bicontinuity of the pore and solid phases and two in which the solid spheres in the assemblies are randomly distributed in space. It is shown that at moderate to high porosities, connected (bicontinuous) structures lead to a significant increase in the partition and diffusion coefficients when the particles of the pore fluid are of finite size. The consequences of solid phase connectivity are also clearly illustrated in the long-time decay of the velocity autocorrelation function (VACF) of the diffusing particles, particularly in the vicinity of the percolation threshold. Under these conditions the power law exponents on the long-time tail of the VACF are generally found to be higher in connected models than in random systems and the importance of this result is demonstrated using one of the scaling rules of percolation theory. The simulation results are also compared with the predictions of current theories of partitioning and diffusion in random sphere assemblies and, with reference to experimental data available from the literature, it is shown that bicontinuous models are better representations of real porous media.}, author = {Park, I. A. and Macelroy, J. M. D. }, citeulike-article-id = {2924887}, doi = {http://dx.doi.org/10.1080/08927028908032786}, journal = {Molecular Simulation}, keywords = {hardcore, randommatrix, simulation}, number = {1}, pages = {105--145}, posted-at = {2008-06-25 03:09:02}, priority = {2}, publisher = {Taylor \& Francis}, title = {Simulation of a Hard-Sphere Fluid in Bicontinuous Random Media}, url = {http://dx.doi.org/10.1080/08927028908032786}, volume = {2}, year = {1989} }

TY - JOUR ID - citeulike:2924887 L3 - citeulike-article-id:2924887 TI - Simulation of a Hard-Sphere Fluid in Bicontinuous Random Media JF - Molecular Simulation VL - 2 IS - 1 SP - 105 EP - 145 PB - Taylor & Francis N2 - The influence of solid-phase connectivity on size-exclusion partitioning and on diffusion of a dilute hard-sphere fluid in overlapping and nonoverlapping spheres models of porous media is investigated using molecular dynamics and Monte Carlo simulation techniques. Four models are examined, two of which are subject to constrained bicontinuity of the pore and solid phases and two in which the solid spheres in the assemblies are randomly distributed in space. It is shown that at moderate to high porosities, connected (bicontinuous) structures lead to a significant increase in the partition and diffusion coefficients when the particles of the pore fluid are of finite size. The consequences of solid phase connectivity are also clearly illustrated in the long-time decay of the velocity autocorrelation function (VACF) of the diffusing particles, particularly in the vicinity of the percolation threshold. Under these conditions the power law exponents on the long-time tail of the VACF are generally found to be higher in connected models than in random systems and the importance of this result is demonstrated using one of the scaling rules of percolation theory. The simulation results are also compared with the predictions of current theories of partitioning and diffusion in random sphere assemblies and, with reference to experimental data available from the literature, it is shown that bicontinuous models are better representations of real porous media. KW - hardcore KW - randommatrix KW - simulation AU - Park, IA AU - Macelroy, JMD PY - 1989/// UR - http://dx.doi.org/10.1080/08927028908032786 ER -