Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

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

	Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran
	Tan Rong-Ri 1,2,3; Shen Xin 1,3; Hu Lin 2; Zhang Feng-Shou 1,3,4
刊名	CHINESE PHYSICS B
	2012-08
卷号	21
关键词	tetrahydrofuran and 2-methyltetrahydrofuran glass transition molecular dynamics simulations
ISSN号	1674-1056
DOI	10.1088/1674-1056/21/8/086402
英文摘要	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: 115 K similar to 130 K for THF and 131 K similar to 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.
资助项目	National Basic Research Program of China[2010CB832903]
WOS关键词	MOLECULAR-DYNAMICS SIMULATION ; MONTE-CARLO SIMULATIONS ; SUPERCOOLED LIQUIDS ; SOLVATION DYNAMICS ; FORCE-FIELDS ; WATER ; TEMPERATURE ; RELAXATION ; DEPENDENCE ; HYDRATE
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000307501600059
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/57079]
专题	中国科学院近代物理研究所
通讯作者	Zhang Feng-Shou
作者单位	1.Beijing Normal Univ, Coll Nucl Sci & Technol, Minist Educ, Key Lab Beam Technol & Mat Modificat, Beijing 100875, Peoples R China 2.Guizhou Univ, Coll Sci, Guizhou Key Lab Photoelect & Applicat, Guiyang 550025, Peoples R China 3.Beijing Radiat Ctr, Beijing 100875, Peoples R China 4.Natl Lab Heavy Ion Accelerator Lanzhou, Ctr Theory Nucl Phys, Lanzhou, Peoples R China
推荐引用方式 GB/T 7714	Tan Rong-Ri,Shen Xin,Hu Lin,et al. Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran[J]. CHINESE PHYSICS B,2012,21.
APA	Tan Rong-Ri,Shen Xin,Hu Lin,&Zhang Feng-Shou.(2012).Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran.CHINESE PHYSICS B,21.
MLA	Tan Rong-Ri,et al."Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran".CHINESE PHYSICS B 21(2012).