Permeation of a hard sphere fluid into a quenched matrix.
The permeation of a hard sphere fluid through a model membrane, composed of quenched (in space) hard spheres, is studied using molecular dynamics simulations. The fluid is initially placed outside the porous matrix and their initial intake is investigated and found to be non-Fickian. This non-Fickian behavior can be attributed to the high concentration difference between the fluid in the bulk and in the membrane. Once the system is equilibrated, the authors mark fluid particles that are outside the membrane and investigate their diffusion (color diffusion). Color diffusion is Fickian, and the mass intake and density profiles are well described by a continuum composite medium model with no adjustable parameters, i.e., with self-diffusion coefficients obtained from simulations. The matrix becomes impermeable when there are no percolating paths for the fluid.
Sung
Bong June
BJ
Theoretical Chemistry Institute, Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.
Yethiraj
Arun
A
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D004058:Diffusion; D006244:Hardness; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D013997:Time Factors