Molecular dynamics simulation on phase separation of polymer blend systems
文献类型：期刊论文
| 作者 | Wei, DS; Li, YJ; Liao, Q; Jin, XG |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2006-01-10 |
| 卷号 | 27期号:1页码:156-160 |
| 关键词 | Polymer Phase Separation Structure Factor Domain Size Molecular Dynamics Simulation |
| ISSN号 | 0251-0790 |
| 英文摘要 | A molecular dynamics simulation(MD) is performed to study the phase separation of binary symmetric polymer blend systems. The blend systems comprise of two kind of polymers with equal chain length of 20 and total chain number of 1 000. By adjusting chain numbers of polymer A, a series, of volume fractions (p from 0.1 to 0.5 were obtained. Polymer chains were simulated by a coarse-grained bead-spring model. The interaction potential between monomers is purely repulsive Lennard-Jones 12-6 potential and the bond potential between neighbor monomers along the sequence Of the chain is FENE potential. The collective structure factor evolving with time, S(q,t), is obtained by the fast Fourier transform(FFT), of the concentration fluctuation function. As the phase separation proceeds, the maximum of the collective structure factor increase with the increase of time. The average phase domain size R(t) keeps constant at the early stage. At the intermediate stage, R(t) increase with the increase of time and a scaling relation of R(t) Vs. t(1/3) is observed. At the last stage of the phase separation, R(t) is time independent again. The time evolution of polymer chain size, as well as the coordination number of monomer is also investigated during the phase separation. All these indicate that MD simulation is an effective and advantageous method for studying the dynamics of phase separation of polymer blend systems. |
| 语种 | 英语 |
| WOS记录号 | WOS:000234815500041 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/58879]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wei, DS |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, DS,Li, YJ,Liao, Q,et al. Molecular dynamics simulation on phase separation of polymer blend systems[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2006,27(1):156-160. |
| APA | Wei, DS,Li, YJ,Liao, Q,&Jin, XG.(2006).Molecular dynamics simulation on phase separation of polymer blend systems.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,27(1),156-160. |
| MLA | Wei, DS,et al."Molecular dynamics simulation on phase separation of polymer blend systems".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 27.1(2006):156-160. |
入库方式： OAI收割
来源：化学研究所
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