2017/06/17 by Yadav P. Kandel, Yadav Prasad Kandel, Kandel, Yadav Prasad +2
Chemical Engineering · Chemistry · Physics and Astronomy · #Chemical and Physical Properties in Aqueous Solutions #Diffusion Coefficients in Liquids #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Thermodynamic properties of mixtures #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1706.05491
11 pages, 11 figures
openalex publication_date 2017/06/17 · arxiv created 2017/08/23 · arxiv updated 2017/08/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Diffusion, transport of mass in response to concentration and thermal energy gradient, is an important transport property, vital in material science and life science. In the present work classical molecular dynamics study of diffusion of zwittterion glycine, zwitterion diglycine and zwitterion triglycine in water have been carried out. Self and binary diffusion coefficients of aqueous solution of these molecules have been calculated using Einstein method. Our results agree with experimental data reported in literatures. Temperature dependency of diffusion of glycine in water have been explored using estimated values of self and binary diffusion coefficients at four different temperatures. Effect of peptide bond formation in diffusion has been studied using peptide chain composed of up to three monomers of glycine. The structure of the system is analyzed using radial diestibution function of different atom.