Transport properties of Methane, Ethane, Propane, and n-Butane in Water

TL;DR

This study uses molecular dynamics simulations to estimate diffusion coefficients of methane, ethane, propane, and n-butane in water across various temperatures, validating results against experimental data.

Contribution

It provides detailed molecular-level insights into alkane-water diffusion properties and their temperature dependence using simulation methods.

Findings

Self-diffusion coefficients agree within 9% of experimental values.

Binary diffusion coefficients match previously reported experimental data.

Diffusion coefficients follow Arrhenius-type temperature dependence.

Abstract

In this work, we have estimated self diffusion coefficients along with the binary diffusion coefficients of mixtures of alkane (methane, ethane, propane and n-butane) in SPC/E water(H$_2$O). Molecular dynamics study of a binary mixture of alkane gas and SPC/E water, with alkane as solute and water as solvent, have been carried out at different temperatures ranging from 283.15 K to 333.15 K. We have taken a dilute solution of 3 alkane (methane, ethane, propane and n-butane) molecules and 971 water molecules in a system. The role of interaction in the structure of the constituents of the system as a function of temperature is studied with the help of the radial distribution function (RDF) and the coordination numbers. The self-diffusion coefficient of the constituents of the mixture was calculated by using mean square displacement (MSD) and the binary diffusion coefficients of alkane in water have been calculated by using Darken's relation. The results are then compared with the available experimental values. The values of self-diffusion coefficients of water from the present work come in good agreement with the experimental values within 9% error. The binary diffusion coefficients of ethane, methane, propane and n-butane agree with the previously reported experimental values. The dependence of the diffusion coefficients on temperature is approximated by Arrhenius-type exponential relationship.