CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran |
Tan Rong-Ri (谈荣日)a b c, Shen Xin (沈鑫)a c, Hu Lin (胡林)b, Zhang Feng-Shou (张丰收 )a c d |
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 |
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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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Received: 08 March 2012
Revised: 26 May 2012
Accepted manuscript online:
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PACS:
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64.70.P-
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(Glass transitions of specific systems)
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65.20.Jk
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(Studies of thermodynamic properties of specific liquids)
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71.15.Pd
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(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11025524 and 11161130520) and the National Basic Research Program of China (Grant No. 2010CB832903). |
Corresponding Authors:
Zhang Feng-Shou
E-mail: fszhang@bnu.edu.cn
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Cite this article:
Tan Rong-Ri (谈荣日), Shen Xin (沈鑫), Hu Lin (胡林), Zhang Feng-Shou (张丰收 ) Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran 2012 Chin. Phys. B 21 086402
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