Diffusion in multicomponent aqueous alcoholic mixtures.

ABSTRACT: The Fick diffusion coefficient matrix of the highly associating quaternary mixture water + methanol + ethanol + 2-propanol as well as its ternary and binary subsystems is analyzed with molecular dynamics simulation techniques. Three of the ternary subsystems are studied in this sense for the first time. The predictive capability of the employed force fields, which were sampled with the Green-Kubo formalism and Kirkwood-Buff integration, is confirmed by comparison with experimental literature data on vapor-liquid equilibrium, shear viscosity and Fick diffusion coefficient, wherever possible. A thorough analysis of the finite size effects on the simulative calculation of diffusion coefficients of multicomponent systems is carried out. Moreover, the dependence of the Fick diffusion coefficien

SUBMITTER: Guevara-Carrion G 

PROVIDER: S-EPMC8192923 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature