PVP/PVA水凝胶力学性能的分子动力学模拟

目的从分子微观角度研究复合材料的力学性能及其单组份间发生相互作用的本质。方法用分子动力学(molecular dynamics,MD)方法模拟研究聚乙烯毗咯烷酮(PVP)、聚乙烯醇(PVA)以及其混合体系PVP/PVA的力学性能、径向分布函数等性质。结果 PVP与PVA有机结合之后的混合体系PVP/PVA较纯PVP体系力学性能有了明显的提高,且复合材料的力学性能不受温度的影响;混合体系两单组份间的相互作用主要是通过PVP分子单元中的氧原子与PVA中的羟基形成较强的氢键作用。结论 MD分析结果从分子层面揭示PVP/PVA复合水凝胶组份间相互作用机理,其力学性能较单组份PVP水凝胶有较大提高且不受温度影响;为临床制备水凝胶假体组织及其理化性能研究提供了一种可靠的理论研究方法。

Molecular dynamics simulation on mechanical properties of PVP/PVA

Objective To study the mechanical properties of PVP/PVA composite hydrogel and its interaction principle based on the molecular dynamics (MD) theory. Methods MD simulation was applied to investigate mechanical properties and radial distribution functions of PVP, PVA and their mixed system PVP/PVA. Results Compared with the pure PVP, mechanical properties of PVP/PVA were significantly improved, and not affected by temperature. The interaction between PVA and PVP was expected to occur through the interchain hydrogen bonding between the oxygen atom of PVP and the hydroxyl group of PVA. Conclusions MD method revealed the interaction mechanism of PVP/PVA hydrogel at molecular microscopic level and proved it better than pure PVP. Meanwhile, its mechanical properties were stable at different environment temperatures. These results provide a reliable theoretical research method for studying the fabrication process of hydrogel prosthesis in clinic and its mechanical properties.