科研之友
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摘要
Vitrification has been used to successfully cryopreserve cells and tissues for over 60 years. Glass transition temperature (Tg) of the vitrification is a critical parameter, which has been investigated experimentally. In this study, an isothermal-isobaric molecular simulation (NPT-MD) is proposed to investigate the glass transition and Tg of such vitrification solution. The cohesive energy density, solubility parameter () and bulk modulus of the solution during the process of the glass transition are investigated as well. The results indicate that these properties as functions of temperature can give a definite inflexion; thus, these properties can be used to predict Tg more accurately than the heat capacity (Cp), density (), volume (V) and radial distribution rdf). At the same time, the predicted values of Tg agree well with the experimental results. Therefore, molecular dynamics simulation is a potential method for investigating the glass transition and Tg of the vitrification solutions.
