Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field.

ABSTRACT: For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be prohibitively expensive. An alternative is to compute the hopping rates between adsorption sites using transition state theory. For large-scale screening this requires the automatic detection of the transition states between the adsorption sites along the different diffusion paths. Here an algorithm is presented that analyzes energy grids for the moving particles. It detects the energies at which diffusion paths are formed, together with their directions. This allows for easy identification of nondiffusive systems. For diffusive systems,

SUBMITTER: Mace A 

PROVIDER: S-EPMC6460401 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature