Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics.

ABSTRACT: Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard-Jones systems. A strong dependency of computed diffusivities on the system size was observed. Computed diffusivities were found to increase with the number of molecules. We propose a correction for the extrapolation of Maxwell-Stefan diffusion coefficients to the thermodynamic limit, based on the study by Yeh and Hummer ( J. Phys. Chem. B , 2004 , 108 , 15873 - 15879 ). The proposed correction is a function of the viscosity of the system, the size of the simulation box, and the thermodynamic factor, which is a measure for the nonideality of the mixture. Verification is carried out for more than 200 di

SUBMITTER: Jamali SH 

PROVIDER: S-EPMC5943679 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature