Potential Landscape of a Probe Penetrant Particle for Fast Estimating of Silica Diffusion Properties

Abstract

Successful search for optimal molecular structures of membrane materials requires efficient algorithms for assessing their diffusion properties. It is shown in this work that the potential landscape of a probe penetrating particle, a component that passes through the membrane during gas separation, is suitable for solving such problems. A number of indicators are considered that can be easily calculated from potential landscapes of specific models of silicate materials, both not related to the topology of the potential landscape (global minimum, voxel energy distribution), and depending on it (percolation cluster). A good correlation of these indicators with the corresponding diffusion coefficients is shown