Backmapping coarse-grained polymer models under sheared nonequilibrium conditions.
Backmapping coarse-grained polymer models under sheared nonequilibrium conditions.
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DOI：
10.1039/b817895j
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发表时间：
2009-03
期刊：
影响因子：
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通讯作者：
Xiaoyu Chen;P. Carbone;Giuseppe Santangelo;A. di Matteo;G. Milano;F. Müller-Plathe
中科院分区：
文献类型：
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作者：
Xiaoyu Chen;P. Carbone;Giuseppe Santangelo;A. di Matteo;G. Milano;F. Müller-Plathe
将原子细节重新引入粗粒聚合物结构的方法，即所谓的反向映射，扩展到非平衡状态。讨论了施加非平衡剪切流的粗粒聚合物模型反向映射的问题。提出了一种反向映射协议，在反向映射过程中通过施加位置约束来保持全局变形的构象。原子结构的局部优化是在这些约束存在的情况下进行的。通过迭代应用不同的约束模式，最大限度地减少了位置约束带来的分段隔离伪影。该方法在无规聚苯乙烯稳定剪切流下的试验实例上得到了验证。
The method of re-introducing atomistic detail into a coarse-grained polymer structure, so-called backmapping, is extended to a nonequilibrium situation. Problems in backmapping coarse-grained polymer models, on which a nonequilibrium shear flow has been imposed, are discussed. A backmapping protocol, where the globally deformed conformations are maintained during backmapping by applying position restraints, is proposed. The local optimization of the atomistic structure is performed in the presence of these restraints. The artifact of segment isolation introduced by position restraints is minimized by applying different restraint patterns iteratively. The procedure is demonstrated on the test case of atactic polystyrene under a steady shear flow.