CAJ | 학술논문

采用分子动力学的理论方法,从微观分子相互作用的层面研究了 PAM/PVA 共混体系,分别从组分间的相容性、结合能以及对相关函数分析3方面阐述了共混体系间相互作用的机理及本质,通过对组分不同质量配比体系的静态力学分析,研究了组分不同质量配比对体系力学性能的影响。结果表明,PAM 与PVA 组成的共混物相容性极好,而体系中单组分间的结合能随着 PVA 含量的增加反而减小,主要原因是质量相同的 PAM 链所含极性官能团的数目要高于 PVA链；此外,对相关函数分析表明,单组分间主要是通过氢键形成相互作用,且共混体系中酰胺基(—NH 2)、羰基(—C ??O)、羟基(—OH)官能团与周围 H 原子形成氢键的可能性关系为 O (－C＝O)＞ O (－OH)＞N(－NH2),这也是酰胺基(—NH 2)、羰基(—C ?? O )、羟基(—OH)官能团极性强弱关系的反映；单组分不同质量配比模型的静态力学分析表明,随着共混体系中 PVA组分含量的增加,体系弹性系数、各项工程模量、柯西压值均呈上升趋势,即 PVA 含量的增加可以明显改善PAM 的力学性能及其延展性。
채용분자동역학적이론방법,종미관분자상호작용적층면연구료 PAM/PVA 공혼체계,분별종조분간적상용성、결합능이급대상관함수분석3방면천술료공혼체계간상호작용적궤리급본질,통과대조분불동질량배비체계적정태역학분석,연구료조분불동질량배비대체계역학성능적영향。결과표명,PAM 여PVA 조성적공혼물상용성겁호,이체계중단조분간적결합능수착 PVA 함량적증가반이감소,주요원인시질량상동적 PAM 련소함겁성관능단적수목요고우 PVA련；차외,대상관함수분석표명,단조분간주요시통과경건형성상호작용,차공혼체계중선알기(—NH 2)、탄기(—C ??O)、간기(—OH)관능단여주위 H 원자형성경건적가능성관계위 O (－C＝O)＞ O (－OH)＞N(－NH2),저야시선알기(—NH 2)、탄기(—C ?? O )、간기(—OH)관능단겁성강약관계적반영；단조분불동질량배비모형적정태역학분석표명,수착공혼체계중 PVA조분함량적증가,체계탄성계수、각항공정모량、가서압치균정상승추세,즉 PVA 함량적증가가이명현개선PAM 적역학성능급기연전성。
The theoretical method of molecular dynamics was applied to study the PAM/PVA blends at the level of microscopic molecular interaction.The interaction mechanism and nature of PAM/PVA blends are elaborated from the aspects of the compatibility,binding energy and the correlation function analysis,respectively.We have analyzed the static mechanics of system with different quality components,and studied the effects of dif-ferent quality components on the mechanical properties of system.Results show that the compatibility between PAM and PVA was very good,and the binding energy between the single component of system is decreased with the increase of PVA content,the main reason is that the number of polar functional groups contained in a PAM chain was higher than the same quality PVA chain.In addition,the analysis of the correlation function shows that the single component interacts with each other mainly by hydrogen bonds,and the possibility rela-tionship of the hydrogen bond which formed between the amine groups (—NH 2 ),carbonyl groups (—C ??O), hydroxyl groups (—OH)and the hydrogen atoms around them was O (-C=O)>O (-OH)>N(-NH2 ).This was a re-flection of the polarity relationship among the amide groups,carbonyl groups and hydroxyl groups.The static mechanical results of models with different component quality ratio show that,with the increase of PVA con-tent,the elastic coefficient,the various engineering modulus and cauchy pressure value are all increased,name-ly the increase of PVA content can significantly improve the mechanical properties and ductility of PAM.