Molecular dynamics simulations of the hydration of poly(vinyl methyl ether): Hydrogen bonds and quasi-hydrogen bonds
文献类型：期刊论文
| 作者 | Wu RongLiang; Ji Qing; Kong Bin; Yang XiaoZhen |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2008-08-01 |
| 卷号 | 51期号:8页码:736-742 |
| 关键词 | Poly(Vinyl Methyl Ether)(Pvme) Molecular Dynamics Computer Simulation Hydrogen Bond Quasi-hydrogen Bond |
| ISSN号 | 1006-9291 |
| DOI | 10.1007/s11426-008-0078-4 |
| 英文摘要 | Atomistic detailed hydration structures of poly(vinyl methyl ether) (PVME) have been investigated by molecular dynamics simulations under 300 K at various concentrations. Both radial distribution functions and the distance distributions between donors and acceptors in hydrogen bonds show that the hydrogen bonds between the polymer and water are shorter by 0.005 nm than those between water molecules. The Quasi-hydrogen bonds take only 7.2% of the van der Waals interaction pairs. It was found the hydrogen bonds are not evenly distributed along the polymer chain, and there still exists a significant amount (10%) of ether oxygen atoms that are not hydrogen bonded to water at a concentration as low as 3.3%. This shows that in polymer solutions close contacts occur not only between polymer chains but also between chain segments within the polymer, which leads to inefficient contacts between ether oxygen atoms and water molecules. Variation of the quasi-hydrogen bonds with the concentration is similar to that of hydrogen bonds, but the ratio of the repeat units forming quasi-hydrogen bonds to those forming hydrogen bonds approaches 0.2. A transition was found in the demixing enthalpy at around 30% measured by dynamic testing differential scanning calorimetry (DTDSC) for aqueous solutions of a mono-dispersed low molecular weight PVME, which can be related to the transition of the fractions of hydrogen bonds and quasi-hydrogen bonds at similar to 27%. The transition of the fractions of hydrogen bonds and quasi-hydrogen bonds at similar to 27% can be used to explain the demixing enthalpy transition at 30% at a molecular scale. In addition, at the concentration of 86%, each ether oxygen atom bonded with water is assigned 1.56 water molecules on average, and 'free' water molecules emerge at the concentration of around 54%. |
| 语种 | 英语 |
| WOS记录号 | WOS:000257751300005 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/64771]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yang XiaoZhen |
| 作者单位 | Chinese Acad Sci, Beijing Natl Lab Mol Sci BNLMS, State Key Lab Polymer Phys & Chem, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu RongLiang,Ji Qing,Kong Bin,et al. Molecular dynamics simulations of the hydration of poly(vinyl methyl ether): Hydrogen bonds and quasi-hydrogen bonds[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2008,51(8):736-742. |
| APA | Wu RongLiang,Ji Qing,Kong Bin,&Yang XiaoZhen.(2008).Molecular dynamics simulations of the hydration of poly(vinyl methyl ether): Hydrogen bonds and quasi-hydrogen bonds.SCIENCE IN CHINA SERIES B-CHEMISTRY,51(8),736-742. |
| MLA | Wu RongLiang,et al."Molecular dynamics simulations of the hydration of poly(vinyl methyl ether): Hydrogen bonds and quasi-hydrogen bonds".SCIENCE IN CHINA SERIES B-CHEMISTRY 51.8(2008):736-742. |
入库方式： OAI收割
来源：化学研究所
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