A multiscale approach to model hydrogen bonding: The case of polyamide
A multiscale approach to model hydrogen bonding: The case of polyamide
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DOI：
10.1063/1.4922445
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发表时间：
2015-06-14
影响因子：
4.4
通讯作者：
Carbone, Paola
中科院分区：
文献类型：
--
作者：
Gowers, Richard J.;Carbone, Paola
我们提出了一个简单的多尺度模型的聚合物链中，它是有可能选择性地删除自由度。该模型集成了所有原子和粗粒度的潜力，在一个简单和系统的方式，并允许快速采样的复杂的构象能量表面典型的聚合物，同时保持一个现实的描述选定的原子相互作用。特别是，我们表明，它是可能的，同时再现高度定向的非键合相互作用，如氢键的结构，并有效地探索大量的构象访问的聚合物链。我们将该方法应用到聚酰胺熔体中，从模型中只去除与脂肪族链段相关的自由度，并保持在原子级分辨率的酰胺基团参与氢键的形成。结果表明，多尺度模型产生的结构特性与完全原子模型相比，尽管模拟速度快了五倍。(C)2015 AIP Publishing LLC.
We present a simple multiscale model for polymer chains in which it is possible to selectively remove degrees of freedom. The model integrates all-atom and coarse-grained potentials in a simple and systematic way and allows a fast sampling of the complex conformational energy surface typical of polymers whilst maintaining a realistic description of selected atomistic interactions. In particular, we show that it is possible to simultaneously reproduce the structure of highly directional non-bonded interactions such as hydrogen bonds and efficiently explore the large number of conformations accessible to the polymer chain. We apply the method to a melt of polyamide removing from the model only the degrees of freedom associated to the aliphatic segments and keeping at atomistic resolution the amide groups involved in the formation of the hydrogen bonds. The results show that the multiscale model produces structural properties that are comparable with the fully atomistic model despite being five times faster to simulate. (C) 2015 AIP Publishing LLC.