Deformation Modeling of Polyamide 6 and the Effect of Water Content using Molecular Dynamics Simulation
Deformation Modeling of Polyamide 6 and the Effect of Water Content using Molecular Dynamics Simulation
复制标题
使用分子动力学模拟进行聚酰胺 6 的变形建模以及水含量的影响
DOI：
10.1007/s10965-019-1815-4
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发表时间：
2019
影响因子：
2.8
通讯作者：
Akio Yonezu
中科院分区：
文献类型：
--
作者：
Daiki Ikeshima;Fumika Nishimori;Akio Yonezu
聚酰胺6（PA6）具有显著的吸水性和吸湿性，这会影响其力学性能，如杨氏模量和屈服强度，因为含水量提高了变形能力。本研究旨在探讨水分子对尼龙6变形行为的影响，并从分子水平上阐明其变形机理。利用排除体积图抽样方法，探索了水分子在计算材料单元中可能的吸收侵入位置。使用分子动力学模拟，我们创建了PA6的计算单元，并在有和没有水分子的情况下施加机械载荷，以确定水分子对变形行为的影响。为了探讨水分子增强PA6变形能力的根本原因，我们计算了一对酰胺官能团在有和没有水分子的情况下的非键势能。结果表明，水分子降低了酰胺基团的相互作用能，导致宏观变形。本研究阐明了水分子对PA6变形行为的影响，为预测PA6的力学变形提供了理论依据。
Polyamide 6 (PA6) shows significant water absorbability and hygroscopicity, which affect its mechanical properties such as Young’s modulus and yield strength, as water content enhances deformability. This study aims to investigate the effect of water molecules on the deformation behavior of PA6 and to elucidate the deformation mechanism at a molecular level. By using excluded volume map sampling method, we explored the possible incursion sites for water molecule absorption in the computational material cell. Using molecular dynamic simulations, we created the computational cell of PA6, and we applied mechanical loadings with and without the water molecule to determine the effect of water molecules on the deformation behavior. To investigate the fundamental reasons why water molecules enhance the deformability of PA6, we calculated the non-bonded potential energy of a pair of amide functional groups with and without the water molecule. The results reveal that water molecules decrease the interaction energy of the amide group, leading to macroscopic deformation. This study clarified the effect of water molecules on the deformation behavior of PA6, and it may be useful for predicting the mechanical deformation of PA6.