摘要
采用分子动力学(MD)模拟方法研究了环氧树脂4,4’-二氨基二苯甲烷四缩水甘油醚(TGDDM)与固化剂4,4’-二氨基二苯砜(DDS)交联过程中结构与能量的变化情况,预测了交联环氧树脂的玻璃化转变温度(Tg)、体积热膨胀系数和力学性能。研究结果表明,交联反应使得TGDDM/DDS体系密度增大,结构堆积更加紧密,范德华力和静电作用力增大,总能量减小,反应过程放热,通过温度-比体积曲线得到了交联体系的Tg约为527.9K,与实验值538.9K较为吻合,交联显著增强了材料的力学性能,而高温环境会引起树脂力学性能的下降,通过径向分布函数g(r)揭示了温度对交联环氧树脂结构的影响规律。
Molecular dynamics（ MD） simulations were performed to study the structure and energy components changes of a highly crosslinked thermoset epoxy resin system composed of tetraglycidyl-4,4＇-diaminodiphenyl methane（ TGDDM） and 4,4＇diamino diphenyl sulfone（ DDS）. Thermomechanical properties such as glass transition temperature（ Tg）,volume expansion coefficient and mechanical properties for the cross-linked epoxy were also predicted. Results show that the density of system increases with the cross-link reaction. Coulomb energy and vdw energy are both strengthened,while the total energy is decreased,with the increase in conversion degree of the epoxy matrix. The Tg value determined by the slope of the V-T simulation data is 527. 9K,close to the experimental value 538. 9 K. In addition,the conversion degree and temperature significantly affect mechanical properties of epoxy resin. Analysis of radial distribution functions g（ r） shows that temperature has influence on local structure features of epoxy resin.
出处
《高分子材料科学与工程》
EI
CAS
CSCD
北大核心
2016年第5期109-114,共6页
Polymer Materials Science & Engineering
基金
高等学校博士学科点专项科研基金(20131420120004)
山西省高校"131"领军人才工程项目
山西省高等学校科技创新项目
山西省青年科学基金(2014021019-7)
关键词
分子动力学
交联
径向分布函数
玻璃化转变温度
力学性能
molecular dynamics
crosslinking
radial distribution functions
glass transition temperature
mechanical properties
