| 有机硅交联聚合物的分子模拟 |
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| 引用本文： | 方明.有机硅交联聚合物的分子模拟[J].安徽化工,2012,38(2):31-33,36. |
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| 作者姓名： | 方明 |
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| 作者单位： | 合肥工业大学化工学院,安徽合肥,230009 |
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| 摘 要： | 由正硅酸乙酯(TEOS)和甲基三乙氧基硅烷(MTEOS)出发,先构建了聚合物的单体模型,再构建单链,最后通过手动建立化学键的方法构建了有机硅树脂交联体系的网络模型,并且验证了该模型的有效性.通过比较选择了适合有机硅交联体系的非键作用力和聚合度,再通过模拟有机硅交联体系的密度与温度的关系图、比体积与温度的关系图预测了有机硅树脂交联体系的玻璃化转变温度(Tg).
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| 关 键 词： | 分子模拟 有机硅树脂 模型构建 玻璃化转变温度 |
Molecular Simulation and Application on the Prepolymers of Organic Silicone Resin |
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| FANG Ming.Molecular Simulation and Application on the Prepolymers of Organic Silicone Resin[J].Anhui Chemical Industry,2012,38(2):31-33,36. |
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| Authors: | FANG Ming |
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| Affiliation: | FANG Ming(School of Chemical Engineering,Hefei University of Technology,Hefei 230009,China) |
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| Abstract: | The model of the organic silicon crosslinking system is contructed by the way of building the chemical bonds manually,and the walidity of this way is verified.Through the comparison,the nonbonding force and the degree of the polymerization that suits the system are choosed.Meanwhile,the glass transition temperature(Tg) is forecasted by simulating the density of the system and the relationship between the specific volume and temperature. |
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| Keywords: | molecular simulation organic silicon resin building the model the glass transition temperature(Tg) |
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