Molecular dynamics simulation of a single polymer in hydrophilic nano-slits
文献类型：期刊论文
| 作者 | Ren Ying1,2; Gao Jian1; Ge Wei1; Li JingHai1; Hu GuoHua3 |
| 刊名 | CHINESE SCIENCE BULLETIN
 |
| 出版日期 | 2008-09-01 |
| 卷号 | 53期号:17页码:2599-2606 |
| 关键词 | molecular dynamics simulation confined polymer |
| ISSN号 | 1001-6538 |
| 其他题名 | Chin. Sci. Bull. |
| 中文摘要 | The behavior of a single polyethylene polymer in aqueous solution confined between two hydrophilic walls is studied with molecular dynamics (MD) simulations. The thickness of the nano-slit ranges from 1.26 to 3.15 nm, which is comparative to the polymer dimension. A monotonic transition from 3D-to 2D-like configurations is observed as the distance between the two walls narrows. Monomers are compressed into several layers and the preferred bond orientations alternate between parallel and normal to the walls accordingly. The diffusivity in the direction parallel to the wall is always larger than the one perpendicular to it. Calculation of the entropy and enthalpy changes during the folding of the polymer chain alone cannot explain the spontaneous process. The corresponding increase in water entropy due to volume expansion may be large enough to result in the overall free energy decrease. |
| 英文摘要 | The behavior of a single polyethylene polymer in aqueous solution confined between two hydrophilic walls is studied with molecular dynamics (MD) simulations. The thickness of the nano-slit ranges from 1.26 to 3.15 nm, which is comparative to the polymer dimension. A monotonic transition from 3D-to 2D-like configurations is observed as the distance between the two walls narrows. Monomers are compressed into several layers and the preferred bond orientations alternate between parallel and normal to the walls accordingly. The diffusivity in the direction parallel to the wall is always larger than the one perpendicular to it. Calculation of the entropy and enthalpy changes during the folding of the polymer chain alone cannot explain the spontaneous process. The corresponding increase in water entropy due to volume expansion may be large enough to result in the overall free energy decrease. |
| WOS标题词 | Science & Technology |
| 类目[WOS] | Multidisciplinary Sciences |
| 研究领域[WOS] | Science & Technology - Other Topics |
| 关键词[WOS] | GLOBULE TRANSITION ; ATOMIC-LEVEL ; ENTROPY ; SOLVENT ; THERMODYNAMICS ; MODELS ; CHAINS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000258831200005 |
| 公开日期 | 2013-10-08 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/2838]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100090, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China 3.CNRS ENSIC INPL, Lab Chem Engn Sci, F-54001 Nancy, France |
| 推荐引用方式 GB/T 7714 | Ren Ying,Gao Jian,Ge Wei,et al. Molecular dynamics simulation of a single polymer in hydrophilic nano-slits[J]. CHINESE SCIENCE BULLETIN,2008,53(17):2599-2606. |
| APA | Ren Ying,Gao Jian,Ge Wei,Li JingHai,&Hu GuoHua.(2008).Molecular dynamics simulation of a single polymer in hydrophilic nano-slits.CHINESE SCIENCE BULLETIN,53(17),2599-2606. |
| MLA | Ren Ying,et al."Molecular dynamics simulation of a single polymer in hydrophilic nano-slits".CHINESE SCIENCE BULLETIN 53.17(2008):2599-2606. |
入库方式： OAI收割
来源：过程工程研究所
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