Modeling fluid diffusion using the lattice density functional theory approach: counterdiffusion in an external field†
Abstract
The dependence of the diffusivity on temperature, pressure, and composition is not understood well; consequently, data is preferred significantly over correlations in most practical situations. Even in dilute gases, the contributions of attractions and repulsions to the diffusivity are difficult to understand on a molecular level without performing simulations. We have developed a Lattice Density Functional Theory (LDFT) approach for modeling diffusion to supplement existing methods that are very rigorous but computationally demanding. The LDFT approach is analogous to the van der Waals equation in how it accounts for molecular interactions in that it has first-order corrections to ideal behavior; it is an extension of the Equilibrium LDFT for