Diffusion of glucose in water: A molecular dynamics study

A glucose molecule, simple structure of carbohydrate, has many functions in our body. It is transported to every cell and served as of energy source. The investigation of transport properties of glucose in aqueous medium would be useful to understand the body metabolism. In this research work, molecular dynamics (MD) simulations have been utilized to study the transport and structural properties of glucose in water at different temperature (298.15 K, 303.15 K, 308.15 K, and 312.15 K). The self diffusion coefficients of glucose and water have been estimated from mean square displacement plot (MSD) by using Einstein's relation. Further, Darken's relation has been used to find the binary diffusion coefficients of the mixture. The structural analysis of the system has been estimated with the help of radial distribution function (RDF) of its constituent atom/molecule pairs. The outcomes from the MD simualtions depicts that the temperature dependence of self diffusion coefficients of solute and solvent follow Arrhenius behavior, which further assist to calculate the activation energy of the system. The results from the present work agree well with the previously reported experimental values. (C) 2021 Elsevier B.V. All rights reserved.