Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

doi:10.1088/1674-1056/21/8/086402

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

Received: 08 March 2012
Revised: 26 May 2012
Accepted manuscript online:

PACS:	64.70.P-	(Glass transitions of specific systems)
	65.20.Jk	(Studies of thermodynamic properties of specific liquids)
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

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

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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Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

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