高等学校化学学报 ›› 2018, Vol. 39 ›› Issue (11): 2556-2564.doi: 10.7503/cjcu20180331

• 高分子化学 • 上一篇    下一篇

黏结剂PLA, PCL及其共聚物与CL-20/TNT共晶黏结性能的分子动力学模拟

刘蓓, 高培, 李慎慎, 肖运钦, 肖继军()   

  1. 南京理工大学化工学院, 分子与材料计算研究所, 南京 210094
  • 收稿日期:2018-04-28 出版日期:2018-11-10 发布日期:2018-10-09
  • 作者简介:联系人简介: 肖继军, 男, 博士, 教授, 主要从事高分子和含能材料中的理论与计算化学应用方面的研究. E-mail: xiao_jijun@njust.edu.cn
  • 基金资助:
    国家自然科学基金(批准号: 11572160)资助.

Molecular Dynamics Investigation of Adhesion Between CL-20/TNT Co-crystal Surfaces and Adhesives of PLA, PCL, P(LA-co-CL)

LIU Bei, GAO Pei, LI Shenshen, XIAO Yunqin, XIAO Jijun*()   

  1. Molecules and Materials Computation Institute, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
  • Received:2018-04-28 Online:2018-11-10 Published:2018-10-09
  • Contact: XIAO Jijun E-mail:xiao_jijun@njust.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(No.11572160).

摘要:

运用分子动力学(MD)模拟方法, 对绿色黏结剂聚乳酸(PLA)、 聚己内酯(PCL)和聚乳酸-己内酯共聚物(P(LA-co-CL))在六硝基六氮杂异伍兹烷/三硝基甲苯(CL-20/TNT)炸药共晶4个晶面(001), (100), (010)H和(010)T上的黏结性能进行了计算研究. 对高聚物PLA, PCL和P(LA-co-CL)的密度、 体积和玻璃化转变温度进行模拟以验证力场的适用性, 结果显示, 计算值与实验值吻合较好. 分子动力学模拟计算结果表明, 组成界面的晶面和高分子极性较高时, 润湿性能明显较好; 对相关函数计算发现, 晶面和黏结剂之间H-O原子对在0.5 nm范围内数量明显增多. 对于极性最小的PCL, 在所有晶面上的润湿性能都明显降低.

关键词: 六硝基六氮杂异伍兹烷/三硝基甲苯(CL-20/TNT)共晶, 绿色黏结剂, 黏结性能, 分子动力学模拟, 聚乳酸, 聚己内酯

Abstract:

Molecular dynamics simulations were performed to study the adhesion properties of green adhesives onto four different co-crystal surfaces of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazisowurtziane/2,4,6-trinitrotoluene(CL-20/TNT). The green adhesives studied in this article include polyactic acid(PLA), polycaprolactone(PCL) and their copolymer[P(LA-co-CL)]. Simulations of the bulk polymers were employed over a wide range of temperatures including the volumetric glass transition temperature, so as to validate the force field used. The computed glass transition temperatures and densities compare well with experiment and calculation based on group additive method. Simulations of the interfaces show that the wettability are obviously greater for the crystal surfaces and adhesive molecules both having much polarity. The pair correlation function computations illustrate that in this case, there are apparently a number of H-O atom pairs in 0.5 nm ranges among these interfaces. The wettability for PCL with lowest polarity among the three adhesive molecules on all crystal surfaces studied here are all significantly smaller.

Key words: 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexazisowurtziane/2,4,6-trinitrotoluene(CL-20/TNT) co-crystal, Green adhesive, Adhesion property, Molecular dynamics(MD) simulation, Polyactic acid, Polycaprolactone

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