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2012 Volume 21 Issue 8
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Tan Rong-Ri, Shen Xin, Hu Lin, Zhang Feng-Shou. 2012: Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran, Chinese Physics B, 21(8): 382-391. doi: 10.1088/1674-1056/21/8/086402
Citation: Tan Rong-Ri, Shen Xin, Hu Lin, Zhang Feng-Shou. 2012: Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran, Chinese Physics B, 21(8): 382-391. doi: 10.1088/1674-1056/21/8/086402
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Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

  • 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;Guizhou Key Laboratory for Photoelectric and Application,College of Science,Guizhou University,Guiyang 550025,China;Beijing Radiation Center,Beijing 100875,China

  • 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;Beijing Radiation Center,Beijing 100875,China

  • Guizhou Key Laboratory for Photoelectric and Application,College of Science,Guizhou University,Guiyang 550025,China

  • 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;Beijing Radiation Center,Beijing 100875,China;Center of Theoretical Nuclear Physics,National Laboratory of the Heavy Ion Accelerator of Lanzhou,Lanzhou 730000,China

  • Available Online: 30/12/2012
  • Fund Project: the National Natural Science Foundation of China(Grant .11025524 and 11161130520)%the National Basic Research Program of China(Grant 2010CB832903)
  • 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.
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Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

  • Available Online: 30/12/2012

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.

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