PVDF与ATBC相互作用的分子动力学模拟  

Molecular Dynamics Simulations on the Interaction Between PVDF and ATBC

作　　者：李席 贺冉冉[1] 李良[1] 朱林林 高雨 王传虎 王伯良[2] LI Xi;HE Ranran;LI Liang;ZHU Linlin;GAO Yu;WANG Chuanhu;WANG Boliang(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2期69-71,76,共4页Plastics

基　　金：安徽省高校自然科学研究项目(KJ2019A0859,KJ2019A0571,KJ2020ZD65)。

摘　　要：为研究聚偏二氟乙烯(PVDF)与环保增塑剂乙酰柠檬酸三丁酯(ATBC)之间的相互作用,采用分子动力学(MD)方法,通过建立不同ATBC含量(0、30%、50%、70%)的PVDF/ATBC模型,模拟分析PVDF/ATBC体系的溶度参数、径向分布函数及玻璃化转变温度。研究结果表明,PVDF与ATBC溶度参数差Δδ为0.77(J·cm^(-3))^(1/2),二者相容性较好。径向分布函数结果表明,不同比例PVDF/ATBC共混,组分的相容性均较好,ATBC能使不同PVDF链间相互作用减弱,PVDF与ATBC分子之间存在氢键。当ATBC含量分别为30%、50%、70%时,PVDF/ATBC共混物的玻璃化转变温度与PVDF(238.6 K)相比,分别降低了20.1、38.6、67.6 K。因此,ATBC成功增塑改性PVDF。In order to explore the interaction between polyvinylidene fluoride(PVDF)and environmental plasticizer acetyl tributyl citrate(ATBC),different PVDF/ATBC composite with various content of ATBC with 0,30%,50%and 70%were constructed and simulated by means of molecular dynamic(MD)simulations.The solubility parameters,radial distribution functions and glass transition temperatures of investigated blends were simulated and calculated.The calculated difference of solubility parameters between PVDF and ATBC was 0.77(J·cm^(-3))^(1/2),indicating that the two components were compatible.The radial distribution functions results further indicated that various ratios of investigated PVDF/ATBC blend system were compatible with each other.The adjacent interactions between PVDF chains were weaker upon adding ATBC.Hydrogen bonds could be formed between PVDF and ATBC.When the content of ATBC was 30%,50%and 70%,the glass transition temperature of PVDF/ATBC blends was lower than that of PVDF(238.6 K)by 20.1,38.6 and 67.6 K,respectively.ATBC could plasticize and modify PVDF.

关 键 词：PVDF ATBC 相互作用 相容 模拟 

分 类 号：TQ325.4[化学工程—合成树脂塑料工业]