Properties of cryoprotective agent at glass state by simulations with polarized molecular force fields
ZHANG Qiang
CHEN Chen
WANG Zhangtao
Abstract：For aqueous solutions of dimethyl sulfoxide ( DMSO) as widely used cryoprotectant agents, the microscopic mechanism of glass transition and the properties at low temperature have been paid much attention. However, further insight at molecule level is still lack. Molecular simulations with the polarized molecular force fields were carried out to explore the properties of glass transition by the quenching method. The glass transition temperature by simulations is well consistent with experiments. At the same time, the structures, the dynamic properties and the behavior of single molecule with temperature in aqueous solutions of dimethyl sulfoxide ( DM-SO) were analyzed by statistical mechanics. The results in this work show that multi－size translation and rota-tion relaxations are observed for molecules at glass states. Structure relaxations between neighbor molecules are strongly coupled at low temperature.
Keywords：glass statecryoprotectant agentmolecular simulationmolecular dynamicsstructure relaxa-tion
Publication Date：2019-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：10( 103-112 )