An analytical molecular mechanics model for the elastic properties of crystalline polyethylene
An analytical molecular mechanics model for the elastic properties of crystalline polyethylene
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DOI：
10.1063/1.4745035
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发表时间：
2012-08
影响因子：
3.2
通讯作者：
Junhua Zhao;Wanlin Guo;T. Rabczuk
中科院分区：
文献类型：
--
作者：
Junhua Zhao;Wanlin Guo;T. Rabczuk
我们提出了一个基于分子力学方法的分析模型来关联结晶聚乙烯的弹性性质。沿着高分子链方向，用等效的Euler-Bernoulli梁取代了(UA)CH2-CH2键的伸缩，角弯曲势。在任意两个高分子链之间，导出了由不同刚度的线性弹簧表示的范德华相互作用的显式公式。然后，利用该公式对9个独立的弹性常数进行了系统的计算。最后用现有的联合原子分子动力学(MD)模拟和文献中已有的全原子分子动力学结果对分析模型进行了验证。建立的分析模型为结晶聚合物及其相关材料的力学表征提供了一条有效的途径。
We present an analytical model to relate the elastic properties of crystalline polyethylene based on a molecular mechanics approach. Along the polymer chains direction, the united-atom (UA) CH2-CH2 bond stretching, angle bending potentials are replaced with equivalent Euler-Bernoulli beams. Between any two polymer chains, the explicit formulae are derived for the van der Waals interaction represented by the linear springs of different stiffness. Then, the nine independent elastic constants are evaluated systematically using the formulae. The analytical model is finally validated by present united-atom molecular dynamics (MD) simulations and against available all-atom molecular dynamics results in the literature. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials.