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

[Image: see text] 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, the effects of molecular molar mass and system temperature on the molecular diffusion coefficients were discussed. The results show that the effect of molecular molar mass on the diffusion coefficient mainly affects the molecular motion L, and the effect of system temperature on the diffusion coefficient mainly affects V. For the gas system, the average relative deviation of D(LV) and D(MSD) is 10.73% and that of D(LV) and experimental value is 12.63%; for the solution system, the average relative deviation of D(LV) and D(MSD) is 12.93% and that of D(LV) and experimental value is 18.86%, which indicates the accuracy of the new model results. The new model reveals the potential mechanism of molecular motion and provides a theoretical basis for further study of the diffusion process.