Liquid-to-glass transition of tetrahydrofuran and 2-met hyltetrahydrofuran
摘要
Both tetrahydrofuran(THF) and 2-methyltetrahydrofuran(MTHF) are studied systematically at desired temperatures using molecular dynamics simulations.The results show that the calculated densities are well consistent with experiment.Their glass transition temperatures are obtained:115K ～ 130K for THF and 131K ～ 142K for MTHF.The calculated results from the dipolar orientational correlation functions indicate that the long time behavior is often associated with a glass transition.From the radial and spatial distributions,we also find that the methyl has a direct impact on the structural symmetry of molecules,which leads to the differences of physical properties between THF and MTHF.
引用本文（GB/T 7714）
谈荣日, 沈鑫, 胡林, 等. Liquid-to-glass transition of tetrahydrofuran and 2-met hyltetrahydrofuran[J]. 中国物理B：英文版, 2012.
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