Molecular modeling used as a Probe of Interactions to study the polymeric glass transition

摘要

Poly(methyl methacrylate), PMMA, exhibits different glass transition temperatures, T_gs, according to the configuration of its chain. Consequently, molecular modeling offers an ideal tool to understand from molecular interactions the reasons that give rise to such a difference, and as a matter of fact, to better understand the tricky problem of glass transition. However, an intimately link has to be completed with experience, theory, and actual computing resources, to give an accurate interpretation. Differences between the two configurations were then observed from variation of the non-bond energy, intra-diad angle and the local dynamics. More specifically, a different coupling is observed between the side-chain and the backbone. All these differences tend to explain the reason for a variation in T_gs.