Molecular dynamics calculations and Monte Carlo simulation of diffusivities in aqueous systems application to nitrate reduction on bimetal catalyst immobilized in poly (vinyl alcohol)-hydrogel

Abstract

Denitrification of drinking water in poly (vinyl alcohol) pellets by reduction with the aid of hydrogen and Pd Cu catalyst particles, which were immobilized inside the pellet, was modeled by the Stefan-Maxwell approach. Pure diffusivities of potassium nitrate were calculated using Molecular Dynamics. To obtain effective diffusion coefficients, the structure of a cryogel was first simulated by the ISING-model on a cubic lattice. The diffusion coefficients then result from the following lattice gas Monte Carlo simulation.