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首页> 外文期刊>Journal of chemical theory and computation: JCTC >Generation of Well-Relaxed All-Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations
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Generation of Well-Relaxed All-Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations

机译：大分子量聚合物熔体的弛豫全原子模型的生成：基于粒子场分子动力学模拟的混合粒子连续谱方法

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摘要

A procedure based on Molecular Dynamics (MD) simulations employing soft potentials derived from self-consistent field (SCF) theory (named MD-SCF) able to generate well-relaxed all-atom structures of polymer melts is proposed. All-atom structures having structural correlations indistinguishable from ones obtained by long MD relaxations have been obtained for poly(methyl methacrylate) (PMMA) and poly(ethylene oxide) (PEO) melts. The proposed procedure leads to computational costs mainly related on system size rather than to the chain length. Several advantages of the proposed procedure over current coarse-graining/reverse mapping strategies are apparent. No parametrization is needed to generate relaxed structures of different polymers at different scales or resolutions. There is no need for special algorithms or back-mapping schemes to change the resolution of the models. This characteristic makes the procedure general and its extension to other polymer architectures straightforward. A similar procedure can be easily extended to the generation of all-atom structures of block copolymer melts and polymer nanocomposites.
机译：提出了一种基于分子动力学（MD）模拟的方法，该方法利用了自洽场（SCF）理论（称为MD-SCF）衍生的软势，该势能生成聚合物熔体的松弛的全原子结构。对于聚（甲基丙烯酸甲酯）（PMMA）和聚（环氧乙烷）（PEO）熔体，已经获得了具有与通过长时间MD弛豫而获得的结构相关性没有区别的全原子结构。所提出的过程导致计算成本主要与系统大小有关，而不是与链长有关。相对于当前的粗粒度/反向映射策略，所提出的过程的几个优点是显而易见的。无需参数化即可生成不同比例或分辨率的不同聚合物的松弛结构。无需特殊的算法或反向映射方案即可更改模型的分辨率。该特征使得该方法通用且易于扩展至其他聚合物结构。类似的过程可以轻松扩展到嵌段共聚物熔体和聚合物纳米复合材料全原子结构的生成。

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