| 聚乙烯的杨氏模量及力常数的计算 |
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| 引用本文： | 韦荣斌,王小清,邹宪武,金准智. 聚乙烯的杨氏模量及力常数的计算[J]. 武汉大学学报(理学版), 2004, 50(5): 551-554 |
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| 作者姓名： | 韦荣斌 王小清 邹宪武 金准智 |
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| 作者单位： | 武汉大学,物理科学与技术学院,湖北,武汉,430072 |
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| 基金项目： | 国家自然科学基金资助项目(10274056，10374072) |
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| 摘 要： | 用不同于通常的计算力常数的方法，采用适于准一维链的力场，将势能表示为力常数的函数，并用STO-3G基的从头计算方法计算总能，由此求得杨氏模量和力常数．所得结果与实验符合很好，说明这种计算力常数的方法是有效的,所提出的用以拟合聚乙烯能量曲面的表达式能达到很高精度(误差在10^-3Hartree左右),本文为高分子聚合物势能曲面拟合提供了一个简单而有效的方法．
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| 关 键 词： | 聚乙烯 杨氏模量 力常数 从头计算 高分子聚合物材料 |
| 文章编号： | 1671-8836(2004)05-0551-04 |
| 修稿时间： | 2003-12-17 |
Calculations of the Young''''s Module and Force Constants of Polyethylene |
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| WEI Rong-bin,WANG Xiao-qing,ZOU Xian-wu,JIN Zhun-zhi. Calculations of the Young''''s Module and Force Constants of Polyethylene[J]. JOurnal of Wuhan University:Natural Science Edition, 2004, 50(5): 551-554 |
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| Authors: | WEI Rong-bin WANG Xiao-qing ZOU Xian-wu JIN Zhun-zhi |
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| Abstract: | A novel method to calculate force constants is developed by using the force field for quasi-one-dimensional chains. The potential energy is a function of the force constants. The total energy is calculated via the ab initio method using the STO-3G base functions. The Young's module and force constants are derived from the total energy. Our theoretical predictions agree with the experimental results very well, indicating the effectiveness of our new method for force constant calculations. Our fitted formulas for the potential energy surface are extremely accurate with an error around 10~(-5) hartree, and can be applied to fitting potential energy surface of other polymer macromolecules.Present study provides a simple and effective method to calculate the Young's module and force constants of the quasi-one-dimensional polymers. |
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| Keywords: | polyethylene ab initio Young's module force constant |
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