高交联度DGEBA/3,3´-DDS环氧树脂涂层热力学性能的分子动力学模拟  

Study on Thermodynamic Properties of High Crosslinked DGEBA/3,3´-DDS Epoxy Resin Coating by Molecular Dynamics Simulation

作　　者：孙伟松 于思荣 陈生辉 李伟 宫艳斌 SUN Wei-song;YU Si-rong;CHEN Sheng-hui;LI Wei;GONG Yan-bin(School of Materials Science and Engineering,China University of Petroleum,Qingdao Shandong 266580,China;Zibo Institute of Special Equipment Inspection,Zibo Shandong 255000,China;School of Physics and Optoelectronic Engineering,Ludong University,Yantai Shandong 264025,China)

机构地区：[1]中国石油大学(华东)材料科学与工程学院,山东青岛266580 [2]淄博市特种设备检验研究院,山东淄博255000 [3]鲁东大学物理与光电工程学院,山东烟台264025

出　　处：《当代化工》2022年第10期2445-2449,2454,共6页Contemporary Chemical Industry

基　　金：国家自然科学基金项目(项目编号:21805170)。

摘　　要：采用分子动力学模拟方法对交联度为90%以上DGEBA/3,3´-DDS环氧树脂的平衡态结构、热学性能(热导率、玻璃化转变温度)、内聚能密度和力学性能(杨氏模量、剪切模量、弹性模量和泊松比)进行了研究。结果表明:建立的DGEBA/3,3´-DDS材料模型在平衡态过程中温度和能量波动很小,完全处于动力学平衡状态。在此模型基础上计算得到环氧树脂玻璃化转变温度为429 K,在200~450 K温度下热导率变化范围为0.20258~0.24128 W·m^(-1)·K^(-1),在常温下热导率为0.21641 W·m^(-1)·K^(-1)。随着材料体系温度的升高,材料内部高分子链的运动更加活跃,导致环氧树脂热导率增大,内聚能密度降低,力学性能逐渐下降。The equilibrium structure,thermal properties(thermal conductivity,glass transition temperature),cohesive energy density and mechanical properties(Young's modulus,shear modulus,elastic modulus and Poisson's ratio)of DGEBA/3,3´-DDS epoxy resin coating with high crosslinking degree over 90%were studied by molecular dynamics simulation.The results showed that the temperature and energy of the DGEBA/3,3´-DDS material model fluctuated in the very small range in the equilibrium state,which was completely in the dynamic equilibrium state.Based on this model,the glass transition temperature of epoxy resin was calculated as 429 K,the thermal conductivity of epoxy resin was 0.20258~0.24128 W·m^(-1)·K^(-1)at 200~450 K,and the thermal conductivity was 0.21641 W·m^(-1)·K^(-1)at room temperature.With the temperature of the material system increased,the movement of the polymer chain in the material became more active,which could lead to the increasing of the thermal conductivity,and decreasing of the cohesive energy density and mechanical properties of epoxy resin.

关 键 词：分子动力学模拟 环氧树脂 热力学性能 玻璃化转变温度 热导率 

分 类 号：TB332[一般工业技术—材料科学与工程]