| 甲基丙烯酸甲酯-丙烯酰胺杯芳烃聚合物膜中残留溶剂行为的多尺度模拟 |
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| 引用本文： | 陈维霞,黄民.甲基丙烯酸甲酯-丙烯酰胺杯芳烃聚合物膜中残留溶剂行为的多尺度模拟[J].计算机与应用化学,2009,26(1). |
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| 作者姓名： | 陈维霞 黄民 |
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| 作者单位： | 同济大学化学系,上海,200092 |
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| 摘 要： | 利用耗散力动力学(DPD)模拟,研究只有少量溶剂之下,甲基丙烯酸甲酯-丙烯酰胺杯芳烃聚合物膜的介观结构.溶剂包括氯仿(CHCl3)和四氢呋喃(THF).在DPD模拟中,聚合物和溶剂分子采用粗粒化模型.Flory-Huggins理论中的相互作用参数χ是用计算组分之间的内聚能而求.模拟得到了不同溶剂与丙烯酰胺杯芳烃(CA)以及甲基丙烯酸甲酯(PMMA)之间的斥力参数.在DPD模拟得到的介观结构的基础上,根据溶剂、甲基丙烯酸甲酯(PMMA)及杯芳烃的浓度分布曲线,通过杂化蒙特卡罗(Hybrid Monte Carlo)方法映射,求得溶剂存在下聚合物的微观结构.通过分子力学(MM)和分子动力学(MD)计算求得径向分布函数以及溶剂的自扩散系数.
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| 关 键 词： | 多尺度模拟 杯芳烃 Studio软件 耗散粒子动力学 分子动力学 |
Multi-scale simulation of copolymer membrane containing small amount of solvent |
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| Chen Weixia,Huang Min.Multi-scale simulation of copolymer membrane containing small amount of solvent[J].Computers and Applied Chemistry,2009,26(1). |
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| Authors: | Chen Weixia Huang Min |
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| Affiliation: | Department of Chemistry;Tongji University;Shanghai;200092;China |
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| Abstract: | A multi-scale simulation is presented to study the polymer membrane containing small amount of solvent.Firstly,mesoscop- ic structure of polymer membrane that contain small amount of solvent was predicted by dissipative particle dynamic(DPD)simulation. In this method,a mesoscopie structure is represented using a coarse-gained model in which the soft spherical particle is roughly 0.7 nm in diameter.The interaction parameters of Flory-Huggins theory are estimated by calculating cohesive energy between each co... |
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| Keywords: | Material |
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