Primitive Path Identification and Statistics in Molecular Dynamics Simulations of Entangled Polymer Melts
Primitive Path Identification and Statistics in Molecular Dynamics Simulations of Entangled Polymer Melts
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DOI：
10.1021/ma050347s
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发表时间：
2005-05
期刊：
影响因子：
5.5
通讯作者：
Qiang Zhou;R. Larson
中科院分区：
文献类型：
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作者：
Qiang Zhou;R. Larson
为了识别约束管中心线即原始路径，研究并比较了两种主要的方法，即总二次能量最小化和长度最小化方法在珍珠项链高分子线性链分子动力学模拟中的应用.能量最小化导致比长度最小化稍大的平均长度，但在平均长度周围的轮廓长度分布窄得多。这两种方法的应用程序的线性聚合物熔体在MD模拟确认二次熵的潜力管理的原始路径长度分布。然而，长度最小化导致前因子约为1.5，与Doi和Edwards的经典结果一致，而能量最小化给出了约为3.0的前因子。
To identify primitive paths, which are centerlines of confining tubes, two leading methods, namely total quadratic energy minimization and length minimization, are explored and compared in molecular dynamics (MD) simulations of linear pearl-necklace polymer chains. Energy minimization leads to a slightly larger averaged length but much narrower contour length distribution around the average length than does length minimization. Applications of both methods to melts of linear polymers in MD simulations confirm a quadratic entropic potential governing the primitive path length distribution. However, length minimization leads to a prefactor of around 1.5, in agreement with the classical result of Doi and Edwards, while energy minimization gives a prefactor of around 3.0.