Molecular dynamics simulation of crosslinking process and mechanical properties of epoxy under the accelerator,Journal of Applied Polymer Science

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Molecular dynamics simulation of crosslinking process and mechanical properties of epoxy under the accelerator
Journal of Applied Polymer Science ( IF 2.7 ) Pub Date : 2022-11-11 , DOI: 10.1002/app.53302
Fengjun Chen _{1,

2} , Fan Liu _{1,

2} , Xiaogang Du _{1,

2}

Affiliation

To simulate the crosslinking process of epoxy resin under the accelerator action, the crosslinking system of bisphenol-A diglycidyl ether (DGEBA) as a monomer, methyl tetrahydro-phthalic anhydride (MTHPA) as a thermal curing agent and 2,4,6-tris (dimethylaminomethyl) phenol (DMP-30) as a thermal curing accelerator has been studied using molecular dynamics (MD) simulation. An algorithm that can construct the high-crosslinked system with different crosslinking density is completed based on the Perl language, and the subsequent properties are simulated. The results of molecular dynamics simulation show that modulus have an increasing trend, and glass transition temperature (Tg) raises from 325 K to 480 K when crosslinking density is from 0% to 95.5%. Conversely, cohesive energy density lessens from 620 J/cm³ to 170 J/cm³, solubility and Poisson's ratio decrease, and the tensile strength firstly increases and then diminishes. The friction coefficient decreases firstly and then increases, meanwhile, the temperature suddenly adds by 20 K and the relative concentration distribution (RCD) grows by 1.58 times at the contact surface. This study predicts for the crosslinking process and micro mechanical properties in the DGEBA/MTHPA/DMP-30 system.

中文翻译：

促进剂下环氧树脂交联过程及力学性能的分子动力学模拟

为模拟环氧树脂在促进剂作用下的交联过程，以双酚A二缩水甘油醚(DGEBA)为单体，甲基四氢苯酐(MTHPA)为热固化剂，2,4,6-三聚体的交联体系使用分子动力学 (MD) 模拟研究了（二甲基氨基甲基）苯酚 (DMP-30) 作为热固化促进剂。基于Perl语言完成了构建不同交联密度的高交联体系的算法，并对后续性能进行了仿真。分子动力学模拟结果表明，当交联密度为0%到95.5%时，模量有增加的趋势，玻璃化转变温度（Tg）从325 K升高到480 K。相反，内聚能密度从 620 J/cm ^{3开始降低}到170 J/cm ³时，溶解度和泊松比降低，拉伸强度先增大后减小。摩擦系数先减小后增大，同时温度突然增加20 K，接触面的相对浓度分布(RCD)增加了1.58倍。本研究预测了 DGEBA/MTHPA/DMP-30 体系中的交联过程和微观机械性能。

更新日期：2022-11-11

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