论文部分内容阅读
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。
Aim To study the mechanical properties of composites and the nature of interaction between them in a single molecule. Methods The molecular dynamics (MD) method was used to simulate the mechanical properties and radial distribution function of PVP, PVA and PVP / PVA. Results The mechanical properties of PVP / PVA blend system after PVP and PVA were combined were higher than that of pure PVP system, and the mechanical properties of composites were not influenced by temperature. The interaction between two PVP / The oxygen atoms in the PVP molecule form a strong hydrogen bond with the hydroxyl groups in the PVA. Conclusion The results of MD analysis revealed the mechanism of interaction between PVP / PVA composite hydrogel components at molecular level. The mechanical properties of PVP hydrogel were better than single-component PVP hydrogels and were not affected by temperature. Body tissue and its physical and chemical properties provide a reliable theoretical research methods.