Computational study of the solvation of carbohydrates using minimum-distance distribution functions

Abstract

Understanding the solvation of saccharides and polysaccharides by solvent mixtures is fundamental for the development of industrial processes of extraction, hydrolysis or derivation. In particular, the process of cellulose dissolution is a difficult and costly step, necessary for its decomposition by enzymes or processes envisaging the production of ethanol. Recently, our group has shown that minimum-distance distribution functions can be used to obtain a microscopic and detailed image of solvation structures of complex solvents and solutes, and to compute density integrals that can be compared with macroscopic thermodynamic parameters. Saccharides, polysaccharides and the superstructures they form are structurally complex and, thus, interesting targets for minimum-distance distribution functions. In this project we aim, first, to introduce the student to molecular dynamics simulations by studying small saccharides in mixtures of solvents of applied interest, and to the use of minimum-distance distribution functions for the characterization of solvation structures. Then, the complexity of solutes and solvents will be progressively increased, aiming the description of the solvation of cellulose crystallites.