CAJ | 학술논문

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H2 O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。
응용분자동역학방법대PAM／PVA호천망락수응효체계진행연구。발현해수응효체계적내취능밀도、결합능수착수함량적증가이증가，즉체계적은정성경강。유정태역학성능분석발현수체계함수량적증가，탄성계수、공정모량이급연전성균감소。차외，통과대상관함수적분석，발현H2 O분자여기주위원자、관능단지간주요시통과경건상호작용，형성경건적강약관계위Owater ＞OPVA ＞OPAM ＞NPAM ，여형성경건적가능성（난역）관계일치。
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 >OPVA >OPAM >NPAM, which consists with possibility (difficulty) of forming hydrogen bond.