Nascent crystallization of a growing chain on a catalyst surface: A nonequilibrium molecular dynamics simulation study
文献类型：期刊论文
| 作者 | Mao, Wei1; Kong, Bin1; Yang, Xiaozhen1; Nies, Erik2,3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2008-06-05 |
| 卷号 | 112期号:22页码:6753-6761 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp8002245 |
| 英文摘要 | The growing chain molecular dynamics (GCMD) simulation method, a new nonequilibrium molecular dynamics code, is proposed to simulate the polymer chain aggregation behavior during polymerization on a catalyst surface. We found that the growing chain crystallizes on the surface in two stages: the nucleation stage and the crystal growth stage. In the first part of the nucleation period, the short polymerizing chain first absorbs on the surface and can be in either an ordered or disordered structure. Still in the nucleation period, when the chain reaches a degree of polymerization, about 100 bonds, the chain folds into a stable nucleus on the substrate with 3-5 stems. In the crystal growth stage where the polymerization also proceeds, we observed a stem elongation process in combination with a chain folding process. In the stem elongation step, the number of stems in the nucleus remains constant, and all the stems expand together to a length of ca. 5-25 ns. In the subsequent chain folding step, the stem length decreases about 20 bonds within a period of ca. 0.1-0.5 ns. During chain growth, the elongation process and the folding process occur in an alternating and repeated fashion. The crystallization mechanism of the polymerizing chain was discussed. |
| 语种 | 英语 |
| WOS记录号 | WOS:000256265000004 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/64505]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yang, Xiaozhen |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Joint Lab Polymer Sci & Mat,Beijing Natl Lab Mol, Beijing 100080, Peoples R China 2.Katholieke Univ Leuven, Dept Chem, Div Mol & Nanomat, Polymer Res Grp, B-3001 Heverlee, Belgium 3.Eindhoven Univ Technol, Lab Polymer Technol, NL-5600 MB Eindhoven, Netherlands |
| 推荐引用方式 GB/T 7714 | Mao, Wei,Kong, Bin,Yang, Xiaozhen,et al. Nascent crystallization of a growing chain on a catalyst surface: A nonequilibrium molecular dynamics simulation study[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2008,112(22):6753-6761. |
| APA | Mao, Wei,Kong, Bin,Yang, Xiaozhen,&Nies, Erik.(2008).Nascent crystallization of a growing chain on a catalyst surface: A nonequilibrium molecular dynamics simulation study.JOURNAL OF PHYSICAL CHEMISTRY B,112(22),6753-6761. |
| MLA | Mao, Wei,et al."Nascent crystallization of a growing chain on a catalyst surface: A nonequilibrium molecular dynamics simulation study".JOURNAL OF PHYSICAL CHEMISTRY B 112.22(2008):6753-6761. |
入库方式： OAI收割
来源：化学研究所
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