Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran
文献类型：期刊论文
| 作者 | Tan Rong-Ri1,2,3; Shen Xin1,3; Hu Lin2; Zhang Feng-Shou1,3,4 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 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. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATION ; MONTE-CARLO SIMULATIONS ; SUPERCOOLED LIQUIDS ; SOLVATION DYNAMICS ; FORCE-FIELDS ; WATER ; TEMPERATURE ; RELAXATION ; DEPENDENCE ; HYDRATE |
| 资助项目 | National Basic Research Program of China[2010CB832903] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000307501600059 |
| 出版者 | IOP PUBLISHING LTD |
| 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). |
入库方式： OAI收割
来源：近代物理研究所
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