Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Materials Science and Engineering, Shandong University, Jinan, Shandong 250061, China.
Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Materials Science and Engineering, Shandong University, Jinan, Shandong 250061, China.
J Mech Behav Biomed Mater. 2018 Nov;87:10-18. doi: 10.1016/j.jmbbm.2018.06.043. Epub 2018 Jul 4.
The interaction mechanism in modified poly(vinyl alcohol) (PVA) with urea and caprolactam were investigated by molecular dynamics (MD) simulation method. Five simulation models of PVA composites with different plasticizer content were constructed to investigate the variation of the intermolecular interaction as well as its effect on the elastic modulus of PVA. The results indicated the interaction between polar functional groups and surrounding hydrogen atoms in PVA was hydrogen bonds. With the increasing of urea and caprolactam contents in PVA system, the elastic modulus of the specimens decreased due to the comparable weak intermolecular and intramolecular interaction, although the modified PVA showed good compatibility with the compounding urea and caprolactam.
通过分子动力学（MD）模拟方法研究了改性聚乙烯醇（PVA）与尿素和己内酰胺的相互作用机制。构建了五个不同增塑剂含量的 PVA 复合材料模拟模型，以研究分子间相互作用的变化及其对 PVA 弹性模量的影响。结果表明，PVA 中极性官能团与周围氢原子之间的相互作用是氢键。随着 PVA 体系中尿素和己内酰胺含量的增加，由于改性 PVA 与复合尿素和己内酰胺具有良好的相容性，尽管分子间和分子内相互作用较弱，但样品的弹性模量降低。
