Molecular dynamics simulation were employed to investigate the effect of changing the potential energies describing primary and secondary bonds on the Young’s modulus of a polymer. The energies were changed by arbitrarily modifying the parameters of the potential energy model function. The parameters influence the structure of the polymer and its global energy, eventually causing changes to the Young’s modulus. The van der Waals energy describing secondary bonds gives the most significant contribution to the changes. Increasing the energy increases the density and Young’s modulus. The trends are in agreement with experimental data.

中文翻译：

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范德华势能对聚合物杨氏模量的影响：分子动力学模拟与实验的比较

分子动力学模拟被用来研究改变描述一键和二级键的势能对聚合物的杨氏模量的影响。通过任意修改势能模型函数的参数来更改能量。这些参数影响聚合物的结构及其整体能量，最终导致杨氏模量发生变化。描述次级键的范德华能量对变化的贡献最大。增加能量会增加密度和杨氏模量。趋势与实验数据一致。