Two mechanisms of polymer chain crystallization within nanoglobule
文献类型：期刊论文
| 作者 | Wang, Simiao1; Kong, Bin1; Nies, Erik3; Li, Xiaoxia2; Yang, Xiaozhen1 |
| 刊名 | POLYMER
 |
| 出版日期 | 2013-07-08 |
| 卷号 | 54期号:15页码:4030-4036 |
| 关键词 | Polymer Crystallization Nanoglobule Molecular Dynamics |
| ISSN号 | 0032-3861 |
| DOI | 10.1016/j.polymer.2013.05.035 |
| 英文摘要 | In molecular dynamics (MD) simulation, the crystallization behavior of a polymer nanoglobule was studied as a function of temperature. The crystallinity in the nanoglobule was determined by using the site order parameter method [Macromolecules, 2008, 41: 6733]. The isothermal crystallization kinetics was determined at different temperatures and the rate of crystallization, K-c, and the Avrami exponents, n, were determined as a function of temperature. The typical bell-shape curve of the crystallization rate vs. temperature was observed to be asymmetric and very different from the symmetric bell-shaped behavior seen in bulk crystallization. This can be attributed to a lower chain diffusion activation free energy near the surface of the nanoglobule than in bulk. The obtained Avrami exponents n are non-integer and vary with temperature, ranging from close to n = 1 at the lowest investigated temperatures and reaching n = 4 for the highest investigated crystallization temperatures. A detailed morphological and statistical analysis of the MD snapshots and trajectories suggests that at least two kinds of crystallization environments and corresponding mechanisms are active: one in the (similar to 3 nm) surface layer and one in the inner part of the nanoglobule. The two crystallization mechanisms were used in an approximate binary model providing a satisfactory prediction of the observed overall Avrami exponents. (c) 2013 Elsevier Ltd. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000321538000030 |
| 出版者 | ELSEVIER SCI LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53857]  |
| 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, Natl Lab Mol Sci, Polymer Phys & Chem Lab, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase & Complex Syst, Beijing 100190, Peoples R China 3.Katholieke Univ Leuven, Dept Chem, Div Polymer Chem, B-3001 Heverlee, Belgium |
| 推荐引用方式 GB/T 7714 | Wang, Simiao,Kong, Bin,Nies, Erik,et al. Two mechanisms of polymer chain crystallization within nanoglobule[J]. POLYMER,2013,54(15):4030-4036. |
| APA | Wang, Simiao,Kong, Bin,Nies, Erik,Li, Xiaoxia,&Yang, Xiaozhen.(2013).Two mechanisms of polymer chain crystallization within nanoglobule.POLYMER,54(15),4030-4036. |
| MLA | Wang, Simiao,et al."Two mechanisms of polymer chain crystallization within nanoglobule".POLYMER 54.15(2013):4030-4036. |
入库方式： OAI收割
来源：化学研究所
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