摘要
应用分子动力学方法对PAM/PVA互穿网络水凝胶体系进行研究.发现该水凝胶体系的内聚能密度、结合能随着水含量的增加而增加,即体系的稳定性更强.由静态力学性能分析发现随体系含水量的增加,弹性系数、工程模量以及延展性均减小.此外,通过对相关函数的分析,发现H2O分子与其周围原子、官能团之间主要是通过氢键相互作用,形成氢键的强弱关系为Owater>OPVA>OPAM>NPAM,与形成氢键的可能性(难易)关系一致.
To study interpenetrating network hydrogel system of PAM/PVA, molecular dynamics simulation is made to investigate molecular interaction inside a hydrogel system. Effects of water content on PAM/PVA composite hydrogel performance are studied. It is found that cohesive energy density and binding energy of hydrogel system increase with water content increasing. Meanwhile elastic coefficients, engineering modulus and ductility decreased with increasing of water content. In addition, with analysis of pair correlation function, we found that there are mainly hydrogen bonding interactions between H2 O molecules and surrounding atoms or functional groups. Strengths of hydrogen bonds formed are Owater ＆gt;OPVA ＆gt;OPAM ＆gt;NPAM, which consists with possibility （difficulty） of forming hydrogen bond.
出处
《计算物理》
CSCD
北大核心
2015年第5期572-578,共7页
Chinese Journal of Computational Physics
基金
国家自然科学基金(51175432)
教育部高校博士点专项科研基金(20116102110046)
中央高校基础研究基金(3102014JCS05007)
111工程(B13044)资助项目
关键词
聚丙烯酰胺
聚乙烯醇
分子动力学
内聚能密度
力学性能
polyacrylamide
polyvinyl alcohol
molecular dynamics
cohesive energy density
mechanical properties
