ADSORPTION AND DIFFUSION PROCESSES OF POLYETHYLENE ON SILICON (111) SURFACE STUDIED BY MOLECULAR DYNAMICS SIMULATION
文献类型：期刊论文
| 作者 | Mu D ; Zhou YH |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2011 |
| 卷号 | 10期号:4页码:411-421 |
| 关键词 | MONTE-CARLO-SIMULATION THIN POLYMER-FILMS SOLID-LIQUID INTERFACE 2 DIMENSIONS ULTRATHIN FILMS ADSORBED CHAINS FORCE-FIELD MACROMOLECULES LAYERS MODEL |
| ISSN号 | 0219-6336 |
| 通讯作者 | mu d |
| 中文摘要 | the adsorption of polyethylene with different chain lengths on a silicon (111) surface is studied via molecular dynamics simulations. the relative dielectric constant is selected to be 1 and 78.0 to mimic in vacuum and in solution environment, respectively. different configurations and dynamic properties are found in the two absolutely different environments, showing that the solvent condition plays an obvious role in the process of chain adsorption and diffusion on the hydrophobic surface. the chain all present as two-dimensional (2d) adsorption configuration on the surface. the adsorption energy of different chain lengths follows a linear function, and the average adsorption energy per segment is -1.58 kcal/mol. in addition, the diffusion coefficient (d) of such chains scales with the degree of polymerization (n) as n(-3/2). |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000293397100002 |
| 公开日期 | 2012-06-08 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/44438]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Mu D,Zhou YH. ADSORPTION AND DIFFUSION PROCESSES OF POLYETHYLENE ON SILICON (111) SURFACE STUDIED BY MOLECULAR DYNAMICS SIMULATION[J]. journal of theoretical & computational chemistry,2011,10(4):411-421. |
| APA | Mu D,&Zhou YH.(2011).ADSORPTION AND DIFFUSION PROCESSES OF POLYETHYLENE ON SILICON (111) SURFACE STUDIED BY MOLECULAR DYNAMICS SIMULATION.journal of theoretical & computational chemistry,10(4),411-421. |
| MLA | Mu D,et al."ADSORPTION AND DIFFUSION PROCESSES OF POLYETHYLENE ON SILICON (111) SURFACE STUDIED BY MOLECULAR DYNAMICS SIMULATION".journal of theoretical & computational chemistry 10.4(2011):411-421. |
入库方式： OAI收割
来源：长春应用化学研究所
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