Prediction of Mechanical Properties of Polymers With Various Force Fields
Prediction of Mechanical Properties of Polymers With Various Force Fields
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不同力场下聚合物机械性能的预测
DOI：
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
T. Gates
中科院分区：
文献类型：
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作者：
G. Odegard;T. Clancy;T. Gates
使用多尺度建模技术检查力场类型对聚酰亚胺预测弹性性能的影响。分子动力学模拟用于通过使材料的代表性体积元素经受体积和剪切有限变形来预测聚合物的原子结构和弹性特性。聚酰亚胺的弹性性能由三个力场确定：AMBER、OPLS-AA 和 MM3。将聚酰亚胺的杨氏模量和剪切模量的预测值与实验值进行比较。结果表明，用 OPLS-AA 力场预测的聚酰亚胺的机械性能与实验结果最接近。结果还表明，虽然力场的复杂性对预测性能的准确性没有显着影响，但力场中力常数和各项的函数形式的微小差异决定了力场预测聚酰亚胺弹性性能的准确性。
The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young’s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.