Transport properties of Valine in water at different temperatures

TL;DR

This study uses molecular dynamics simulations to analyze how Valine's transport properties in water vary with temperature, providing insights into diffusion behavior and agreement with experimental data.

Contribution

First detailed molecular dynamics analysis of Valine-water diffusion properties across multiple temperatures using GROMACS and OPLS/AA force field.

Findings

Diffusion coefficients agree with experimental data within 8.54%.

Diffusion follows Arrhenius behavior with temperature.

Energy estimates align with experimental data within 13.04% for water.

Abstract

Molecular Dynamics simulations of Valine in water and their binary mixtures ($N_{Val}$ =0.003 \& $N_{water}$=0.997, $N$ representing the mole fraction) have been accomplished at temperatures 293.20 K, 303.20 K, 313.20 K, 323.20 K, and 333.20 K using the OPLS/AA force field parameters. The work has been carried out by using GROMACS. The OW-OW, H19-OW, N6-OW and C1/C3-OW radial distribution functions (RDFs) have been estimated. Co-ordination numbers are also determined by the self-coded FORTRAN. The self-diffusion coefficients of Valine and water have been determined by means of mean-square displacement (MSD) using Einstein's relation. The mutual diffusion coefficients of the binary mixtures have been determined using Darken's relation. The values of the diffusion coefficients have been found to agree with the experimental results within 8.54 \%. The temperature dependence of the diffusion coefficients have been analyzed and the analysis showed that they follow Arrhenius behavior. Energy estimated from Arrhenius plot agrees with experimental data within 13.04 \% for water and 5.34 \% for system.