| 聚硅氧烷嵌段共聚物中微相分离的计算机模拟 |
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| 引用本文： | 刘建,胡文军,赵晓平,何铁宁.聚硅氧烷嵌段共聚物中微相分离的计算机模拟[J].计算机与应用化学,2006,23(8):725-727. |
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| 作者姓名： | 刘建 胡文军 赵晓平 何铁宁 |
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| 作者单位： | 1. 中国工程物理研究院计算机应用研究所,四川,绵阳,621900
2. 中国工程物理研究院总体工程研究所,四川,绵阳,621900 |
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| 基金项目： | 中国工程物理研究院基金 |
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| 摘 要： | 通过RIS Metropolis Monte-Carlo方法建立了PDMS、PDPS以及嵌段共聚物PDMS/PDPS的模型,并用COMPASS力场和智能最小化方法对模型进行了能量最小化计算。采用共混相图、红外光谱和X射线的方法研究了PDMS/PDPS嵌段共聚物的微相结构,结果表明PDMS和PDPS存在微相分离现象；在PDMS/PDPS共聚物结构中,稳定的螺旋结构在与具有无规线团结构的PDMS共聚后,受到部分破坏,形成了新的无规线团区,具有特定的微相结构。
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| 关 键 词： | 聚二甲基硅氧烷(PDMS) 聚二苯基硅氧烷(PDPS) 嵌段共聚物 微相分离 模拟 |
| 文章编号： | 1001-4160（2006）08-725-727 |
| 收稿时间： | 2005-10-21 |
| 修稿时间： | 2005-10-212006-02-08 |
Computer simulation of micro-phase separation in poly-siloxane block copolymer |
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| Liu Jian,Hu Wenjun,Zhao Xiaoping,He Tiening.Computer simulation of micro-phase separation in poly-siloxane block copolymer[J].Computers and Applied Chemistry,2006,23(8):725-727. |
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| Authors: | Liu Jian Hu Wenjun Zhao Xiaoping He Tiening |
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| Affiliation: | 1. Sichuan Mianyang, P. O. Box 919 - 1201, Mianyang, 621900, Sichuan, China; 2. Sichuan Mianyang, P. O. Box 919 - 401, Mianyang, 621900, Sichuan, China |
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| Abstract: | The models of PDMS,PDPS and PDMS/PDPS block copolymer generated by RIS Metropolis Monte-Carlo procedure,COM- PASS forcefeild and adopted-basis Newton-Raphson method were used to minimize their energy.Micro-phase structure of the PDMS/ PDPS block copolymer was studied by blend phase diagram,IR spectrum and X-ray diffraction.The result indicative of Micro-phase separation in block copolymer PDMS/DDPS,and the steady helical structure of PDPS was destroyed and new random clew region gener- ated when it co-polymerized with the random clew structure polymer PDMS,and there is micro-phase structure in block copolymer PDMS/PDPS. |
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| Keywords: | PDMS PDPS block copolymer micro-phase separation computer simulation |
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