Analysis of the Distribution and Influencing Factors of Diffusion Coefficient Model Parameters Based on Molecular Dynamics Simulations.

ABSTRACT: The establishment of mathematical models to predict the diffusion coefficients of gas and liquid systems have important theoretical significance and practical value. In this work, based on the previously proposed diffusion coefficient model D_LV, the distribution and influencing factors of the model parameters characteristic length (L) and diffusion velocity (V) were further investigated using molecular dynamics simulations. The statistical analysis of L and V for 10 gas systems and 10 liquid systems was presented in the paper. New distribution functions were established to describe the probability distributions of molecular motion L and V. The mean values of the correlation coefficients were 0.98 and 0.99, respectively. Meanwhile,

SUBMITTER: Sun W 

PROVIDER: S-EPMC10308390 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature