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| 聚乙烯和聚1,3-丁二烯聚合反应热的计算 | |
| 引用本文： | 张群正,李仲谨,李小玲,叶大炳,郑晓晖.聚乙烯和聚1,3-丁二烯聚合反应热的计算[J].计算机与应用化学,2009,26(3). |
| 作者姓名： | 张群正 李仲谨 李小玲 叶大炳 郑晓晖 |
| 作者单位： | 1. 陕西科技大学资源与环境学院,陕西,西安,710021;西安石油大学化学化工学院,陕西,西安,710065 2. 陕西科技大学资源与环境学院,陕西,西安,710021 3. 西安石油大学化学化工学院,陕西,西安,710065;西部资源生物与现代生物技术省部共建教育部电点实验室,西北大学,710069 4. 西部资源生物与现代生物技术省部共建教育部电点实验室,西北大学,710069 |
| 基金项目： | 国家自然科学基金，陕西省自然科学基金 |
| 摘 要： | 用密度泛函B3LYP/6-31G方法优化了聚乙烯和聚1,3-丁二烯的结构,计算分子的焓值,从而得到聚合反应热.通过乙烯聚合热的计算值与实验值的比较得出该方法的系统误差.经系统误差校正后,得到1,3-丁二烯聚合热计算的相对误差为1.92%,可见该计算方法可信度较高,为聚合热的计算开拓新的思路和研究方法.采用该方法计算聚合物的反应热,可得到通过实验手段无法得到的一些聚合物的反应热. |
| 关 键 词： | 聚乙烯 聚1 3-丁二烯 聚合反应热 密度泛函理论 |
The calculation of the polymeric heat of polyethene and poly-1,3-butadiene |
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| Zhang Qunzheng,Li Zhongjin,Li Xiaoling,Ye Dabing,Zheng Xiaohui.The calculation of the polymeric heat of polyethene and poly-1,3-butadiene[J].Computers and Applied Chemistry,2009,26(3). | |
| Authors: | Zhang Qunzheng Li Zhongjin Li Xiaoling Ye Dabing Zheng Xiaohui |
| Affiliation: | 1;2*;2;3;2;3;1.College of Resource and Environment;Shaan'xi University of Science&Technology;Xi'an;712081;Shaan'xi;China;2.College of Chemistry and Chemical Engineering;Xi'an Shiyou University;710065;3.Shaan' xi Provincial Key Lab of Electroanalytical Chemistry;Institute of Analytical Science;Northwest University;710069;China |
| Abstract: | The structures of polyethene and poly-1,3-butadiene were optimized,their enthalpy and the polymeric heats were calculated with density functional theory at B3LYP/6-31G level.The calculated result of polymeric heat of ethene was compared with experimental result and the systematic error was obtained.After the correction of the system error,the calculation of polymeric heat of 1,3-butadiene resulted in a relative error of 1.92%.The result shows that this calculation method has high credibility,which offers a ... |
| Keywords: | polyethene poly-1 3-butadiene polymeric heat density functional theory |
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