Crystal, melted and glassy states of glucose. A molecular dynamics simulation

Abstract

The melting of a β-D-glucose crystal and the formation of a glassy state from the fluid have been simulated using a molecular dynamics (MD) technique. The melting and glass temperatures were computed from a study of the density and hydrogen-bond network and dynamics. It is concluded that the simulations can adequately reproduce the process of melting and vitrification. The results agree fairly well with the experimental data for melting and glass temperature. It is considered that MD simulation can be used conveniently to study the amorphous state of carbohydrates.