PVC与ATOC相互作用的模拟分析  

Simulation Investigation on the Interaction Between PVC and ATOC

作　　者：李席 李建[2] 贺冉冉[1] 金效齐[1] 秦英月 高雨[3] 王传虎 LI Xi;LI Jian;HE Ranran;JIN Xiaoqi;QIN Yingyue;GAO Yu;WANG Chuanhu(Engineering Technology Research Center of Silicon-Based Materials,Bengbu University,Bengbu,Anhui 233030,China;School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing,Jiangsu 210094,China;Anhui Fengyuan Biochemistry Co.,Ltd.,Bengbu,Anhui 233030,China)

机构地区：[1]蚌埠学院,硅基新材料安徽省工程技术研究中心,安徽蚌埠233030 [2]南京理工大学,化工学院,江苏南京210094 [3]安徽丰原生物化学股份有限公司,安徽蚌埠233030

出　　处：《塑料》2021年第3期143-146,共4页Plastics

基　　金：安徽省高校自然科学研究项目(KJ2019 A0859,KJ2019 A0850);蚌埠学院化工硕士点培育项目(2017ZDXK01)。

摘　　要：乙酰柠檬酸三辛酯(ATOC)是一种无毒环保型增塑剂,可用于增塑改性聚氯乙烯(PVC)。为研究PVC与ATOC之间相互作用,采用分子动力学模拟方法,构建了不同质量含量(100/0,90/10,70/30,50/50和0/100)的PVC/ATOC模型,计算分析了PVC/ATOC体系的相容性(可混合性、组分溶度参数和径向分布函数)和玻璃化转变温度。研究结果表明,PVC与ATOC溶度参数差为2.0 (J/cm^(3))^(1/2),PVC和ATOC结合能分布相似,组分部分相容。PVC/ATOC共混体系的径向分布函数结果进一步证明PVC与ATOC相容,体系分子间的作用主要为范德华(vd W)作用,组分间能够形成氢键,有助于PVC与ATOC形成相容的共混体系。与PVC相比,PVC/ATOC体系的玻璃化转变温度(T_(g))分别降低了27.1、50.0和113.8 K,增塑效果显著。Acetyl trioctyl citrate(ATOC)is a non-toxic and environmentally friendly plasticizer that can be used to modified polyvinyl chloride(PVC).In order to explore the interaction between PVC and ATOC,PVC/ATOC models with different mass contents(100/0,90/10,70/30,50/50 and 0/100)were constructed and simulated through molecular dynamics simulation method.The compatibility(blending ability of the system,solubility parameter of PVC and ATOC,radial distribution functions)and glass transition temperatures of PVC/ATOC systems were studied.The results showed that the solubility parameter difference between PVC and ATOC was 2.0(J/cm^(3))^(1/2)and the binding energy distribution of the two components was similar,which suggested that PVC and ATOC were compatible.The analysis of radial distribution functions for PVC/ATOC blends further indicated that PVC and ATOC were compatible.The intermolecular effect of the PVC/ATOC blend system was mainly van der Waals(vdW).Hydrogen bonds could be formed between the two components,which was helpful to form a compatible PVC/ATOC blend.When the content of ATOC added to PVC was 10%,30%and 50%,the glass transition temperatures of the blend systems were lower than that of PVC by 27.1 K.,50.0 K and 113.8 K,respectively,and the plasticizing effect was remarkable.

关 键 词：PVC ATOC 相容性 玻璃化转变温度 模拟 

分 类 号：TQ325.3[化学工程—合成树脂塑料工业]