| 嵌段共聚高分子系统微观相变的Monte Carlo模拟 |
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| 引用本文： | 冯捷,蔡钧,刘洪来,胡英.嵌段共聚高分子系统微观相变的Monte Carlo模拟[J].华东理工大学学报(自然科学版),2000,26(4):421-424. |
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| 作者姓名： | 冯捷 蔡钧 刘洪来 胡英 |
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| 作者单位： | 华东理工大学化学系,上海,200237 |
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| 基金项目： | 中国科学院资助项目，29736170， |
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| 摘 要： | 对高浓度高分子系统的Ｍｏｎｔｅ Ｃａｒｌｏ模拟算法和高分子链的微松弛模式进行了分析比较，采用键长涨落模型空穴扩散法对无热高分子系统的平均末端距和对称共聚高分子系统的微观相结构进行了模拟，发现支除或保留中间链节蛇行运动，得到的模拟结果有一定的差别支除该运动模式得到的平均末端距、标度指数及共聚高分子系统的微观层状结构的层间距要比保留该运动模式的大，表明中间链节的蛇行运动会导致高分子链的过分收缩。
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| 关 键 词： | 微观相变 蒙特卡罗模拟 嵌段共聚高分子系统 |
| 文章编号： | 1006-3080(2000)04-0421-04 |
| 修稿时间： | 1999-09-07 |
Monte Carlo Simulation for Microphase Separation of Diblock Copolymers |
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| FENG Jie,CAI Jun,LIU Hong-lai,HU Ying.Monte Carlo Simulation for Microphase Separation of Diblock Copolymers[J].Journal of East China University of Science and Technology,2000,26(4):421-424. |
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| Authors: | FENG Jie CAI Jun LIU Hong-lai HU Ying |
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| Institution: | FENG Jie
,CAI Jun
,LIU Hong-lai
,HU Ying
(Department of Chemistry ECUST, Shanghai 200237, China) |
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| Abstract: | Several kinds of Monte Carlo simulation algoithm and micro relaxation model for dense polymer systm have been inspected. The mean end to end distance of athermal polymer and the microphase structure of symmetrical diblock copolymer have been simulated by using free volume diffusion algorithm for bond fluctuation model. It is found that in the simulated results exist some discepancy if the reptation move mode of middle segment in free volume diffusion algorithm is taken or not. The mean end to end distance of polymer, scaling exponent and the thickness of layer for lamella diblock copolymer obtained from the simulation deleting the reptation of middle segment are larger than those from the simulation containing this move mode. These phenomena show that reptation move mode of middle segment may lead to over coil of the polymer chain. |
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| Keywords: | Monte Carlo simulation microphase separation block copolymer scaling law |
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