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Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran |
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| Authors: | Tan Rong-Ri Shen Xin Hu Lin Zhang Feng-Shou |
| Affiliation: | a The Key Laboratory of Beam Technology and Material Modification of the Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China;b Guizhou Key Laboratory for Photoelectric and Application, College of Science, Guizhou University, Guiyang 550025, China;c Beijing Radiation Center, Beijing 100875, China;d Center of Theoretical Nuclear Physics, National Laboratory of the Heavy Ion Accelerator of Lanzhou, Lanzhou 730000, China |
| Abstract: | 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: 115 K ～130 K for THF and 131 K ～142 K for MTHF. The calculated results from the dipolar orientational time 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. |
| Keywords: | tetrahydrofuran and 2-methyltetrahydrofuran glass transition molecular dynamics simulations |
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