Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

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

中国物理B ›› 2012, Vol. 21 ›› Issue (8): 86402-086402.doi: 10.1088/1674-1056/21/8/086402

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

谈荣日^{a b c}, 沈鑫^{a c}, 胡林^b, 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

收稿日期:2012-03-08 修回日期:2012-05-26 出版日期:2012-07-01 发布日期:2012-07-01
基金资助:
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).

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

Received:2012-03-08 Revised:2012-05-26 Online:2012-07-01 Published:2012-07-01
Contact: Zhang Feng-Shou E-mail:fszhang@bnu.edu.cn
Supported by:
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).

摘要/Abstract

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 ～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.

关键词: tetrahydrofuran and 2-methyltetrahydrofuran, glass transition, molecular dynamics simulations

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.

Key words: tetrahydrofuran and 2-methyltetrahydrofuran, glass transition, molecular dynamics simulations

中图分类号: (Glass transitions of specific systems)

64.70.P-

65.20.Jk (Studies of thermodynamic properties of specific liquids) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

谈荣日, 沈鑫, 胡林, 张丰收 . Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran[J]. 中国物理B, 2012, 21(8): 86402-086402.

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[J]. Chin. Phys. B, 2012, 21(8): 86402-086402.

参考文献 35

[1]	Florusse L J, Peters C J, Schoonman J, Hester K C, Koh C A, Dec S F, Marsh K N and Sloan E D 2004 Science 306 469
[2]	Lee H, Lee J W, Kin D Y, Park J, Seo Y T, Zeng H, Moudrakovske I L, Ratcliffe C I and Ripmeester J A 2005 Nature 434 743
[3]	Conrad H, Lehmkühler F, Sternemann C, Sakko A, Paschek D, Simonelli L, Huotari S, Feroughi O, Tolan M and Hämäläinen K 2009 Phys. Rev. Lett. 103 218301
[4]	Lee J W, Lu H L, Moudrakovski I L, Ratcliffe C I and Ripmeester J A 2010 J. Phys. Chem. B 114 13393
[5]	Schramm S, Blochosicz T, Gouirand E, Wipf R, Stühn B and Chushkin Y 2010 J. Chem. Phys. 132 224505
[6]	Mizukami M, Fujimori H and Oguni M 1997 Prog. Theor. Phys. Suppl. 126 79
[7]	Qi F, EI Goresy T, Böhmer R, Döss A, Diezemann G, Hinze G, Sillescu H, Blochowicz T, Gainaru C, Rössler E and Zimmermann H 2003 J. Chem. Phys. 118 7431
[8]	Wendt H and Richert R 2000 Phys. Rev. E 61 1722
[9]	Aycock D F 2007 Org. Process Res. Dev. 11 156
[10]	Simeó Y, Sinisterra J V and Alcántara A R 2009 Green Chem. 11 855
[11]	Shanmuganathan S, Natalia D, van den Wittenboer A, Kohlmann C, Grerner L and de María P D 2010 Green Chem. 12 2240
[12]	Bedard-Hearn M J, Larsen R E and Schwartz B J 2003 J. Phys. Chem. B 107 14464
[13]	Bragg A E, Glover W J and Schwartz B J 2010 Phys. Rev. Lett. 104 233005
[14]	Zhang F S and Lynden-Bell R M 2003 J. Chem. Phys. 119 6119
[15]	Chandrasekhar J and Jorgensen W L 1982 J. Chem. Phys. 77 5073
[16]	Briggs J M, Matsui T and Jorgensen W L 1990 J. Comput. Chem. 11 958
[17]	Faller R, Schmitz H, Blermann O and Müller-Plathe F 1999 J. Comput. Chem. 20 1009
[18]	Girard S and Müller-Plathe F 2003 Mol. Phys. 101 779
[19]	Frisch M J, Trucks G W, Schlegel H B, et al. 2009 Gaussian 09 Revision A.1 (Wallingford CT: Gaussian, Inc.)
[20]	Berendsen H J C, Grigera R J and Straatsma T P 1987 J. Phys. Chem. 91 6269
[21]	Allen M P and Tildesley D J 1987 Computer Simulation of Liquids (Oxford: Clarendon Press)
[22]	Todorov I T and Smith W 2010 DL_POLY-4.02 (STFC Daresbury Laboratory, Warrington WA44AD, Cheshire, UK)
[23]	Miyamoto S and Kollman P A 1992 J. Comput. Chem. 13 952
[24]	Hou Z Y, Liu R S, Tian Z A and Wang J G 2011 Chin. Phys. B 20 066102
[25]	Carvajal C, Tölle K J, Smid J and Szwarc M 1965 J. Am. Chem. Soc. 87 5548
[26]	Vallés C, Pérez E, Mainar A M, Santafé J and Domínguez M 2006 J. Chem. Eng. Data 51 1105
[27]	Ediger M D, Angell C A and Nagel S R 1996 J. Phys. Chem. 100 13200
[28]	Debenedetti P G and Stillinger F H 2001 Nature 410 259
[29]	Liu J, Wang S Y, Zhang C P, Xin L J, Wnag D and Sun M H 2007 Chin. Phys. Lett. 24 2025
[30]	Habasaki J and Ngai K L 2008 Anal. Sci. 24 1321
[31]	Choudhury N and Pettitt B M 2005 J. Phys. Chem. B 109 6422
[32]	Pal S, Balasubramanian S and Bagch B 2002 J. Chem. Phys. 117 2852
[33]	Williams G 1972 Chem. Rev. 72 55
[34]	Liu C S, Liang Y F, Zhu Z G and Li G X 2005 Chin. Phys. 14 785
[35]	Li L, Shao J L, Duan S Q and Liang J Q 2011 Chin. Phys. B 20 046402

Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

Liquid to glass transition of tetrahydrofuran and 2-methyltetrahydrofuran

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 35

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Jingjing Xue(薛晶晶), Xinpeng Li(李新朋), Rongri Tan(谈荣日), and Wenjun Zong(宗文军). Molecular dynamics simulations of A-DNA in bivalent metal ions salt solution[J]. 中国物理B, 2022, 31(4): 48702-048702.
[2]	Jianzhuo Zhu(朱键卓), Xinyu Zhang(张鑫宇), Xingyuan Li(李兴元), and Qiuming Peng(彭秋明). Molecular dynamics simulations on the wet/dry self-latching and electric fields triggered wet/dry transitions between nanosheets: A non-volatile memory nanostructure[J]. 中国物理B, 2022, 31(2): 24703-024703.
[3]	Lin Lang(稂林), Huiqiu Deng(邓辉球), Jiayou Tao(陶家友), Tengfei Yang(杨腾飞), Yeping Lin(林也平), and Wangyu Hu(胡望宇). Comparison of formation and evolution of radiation-induced defects in pure Ni and Ni-Co-Fe medium-entropy alloy[J]. 中国物理B, 2022, 31(12): 126102-126102.
[4]	Jun-Bao Ma(马君宝), Wei-Bu Wang(王韦卜), and Ji-Guo Su(苏计国). Identification of key residues in protein functional movements by using molecular dynamics simulations combined with a perturbation-response scanning method[J]. 中国物理B, 2021, 30(10): 108701-108701.
[5]	杨俊升, 朱子亮, 黄多辉, 曹启龙. Thermodynamic and structural properties of polystyrene/C₆₀ composites: A molecular dynamics study[J]. 中国物理B, 2020, 29(2): 23104-023104.
[6]	张凡, 陈益敏, 王荣平, 沈祥, 王军强, 徐铁峰. Study of glass transition kinetics of As₂S₃ and As₂Se₃ by ultrafast differential scanning calorimetry[J]. 中国物理B, 2019, 28(4): 47802-047802.
[7]	王彩云, 鲁爽, 于晓东, 李海鹏. Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons[J]. 中国物理B, 2019, 28(1): 16501-016501.
[8]	占海飞, 顾元通. Thermal conduction of one-dimensional carbon nanomaterials and nanoarchitectures[J]. 中国物理B, 2018, 27(3): 38103-038103.
[9]	徐润峰, 韩奎, 李海鹏. Effect of isotope doping on phonon thermal conductivity of silicene nanoribbons: A molecular dynamics study[J]. 中国物理B, 2018, 27(2): 26801-026801.
[10]	王廷伟, 李鑫, 武倩倩, 矫滕菲, 刘行易, 孙敏, 胡凤兰, 黄德财. Numerical simulations of dense granular flow in a two-dimensional channel:The role of exit position[J]. 中国物理B, 2018, 27(12): 124704-124704.
[11]	张楠, 李明儒, 张丰收. Ethylene glycol solution-induced DNA conformational transitions[J]. 中国物理B, 2018, 27(11): 113102-113102.
[12]	郭平, 潘意坤, 李龙龙, 唐斌. Molecular dynamics simulation of decomposition and thermal conductivity of methane hydrate in porous media[J]. 中国物理B, 2017, 26(7): 73101-073101.
[13]	曾华东, 祝志阳, 张吉东, 程新路. Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field[J]. 中国物理B, 2017, 26(5): 56101-056101.
[14]	徐斌, 林文强, 汪小刚, 曾松伟, 周国泉, 陈均朗. Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer[J]. 中国物理B, 2017, 26(3): 33103-033103.
[15]	赵立山, 潘礼庆, 纪爱玲, 曹则贤, 王强. Recrystallization of freezable bound water in aqueous solutions of medium concentrations[J]. 中国物理B, 2016, 25(7): 75101-075101.