Effect of temperature on transport properties of cysteine in water

Molecular dynamics simulations have been performed to study the transport properties of the dilute solution of cysteine in water at different temperatures. Structural analysis of the system has been carried out using radial distribution functions between different atoms of the solvent and solute. The self-diffusion coefficients of the solute and solvent are estimated from the slope of the mean square displacement vs the time plot using Einstein’s equation and their binary diffusion coefficients from Darken’s relation. The temperature dependency of diffusion is demonstrated via Arrhenius plots. We have further extended our work to study the effects of the system size on diffusion and to calculate the viscosity coefficients of both the solvent and solution. The calculated values are in close agreement with the previously reported results available in literature.