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Atomistic Scale Simulation for the Inter-diffusion of Epon 828 and Jeffamine

机译:Epon 828和Jeffamine相互扩散的原子尺度模拟

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The understanding of inter-diffusion between fiber sizing and a matrix is an important mechanism governing interphase formation during composite processing. Diffusion governs the concentration gradients, interphase thickness and the resulting atomic structure and properties of the interphase. Epoxy film former and Jeffamine curing agents are two main constituents of the matrix and sizing phases, respectively. In this study, the inter-diffusion between an Epoxy film former (Epon) and Jeffamine curing agents are investigated by performing a series of molecular dynamic simulations using general AMBER force field (GAFF) classical interatomic potential. In the simulations, Epon and Jeffamine phases are initially combined to form a discrete boundary followed by relaxation, tracking of molecules and the creation of concentration profiles. All simulations are performed over a wide range of temperatures. Simulation results indicate that inter-diffusion is Fickian type and temperature dependent inter-diffusion follows Arrhenius law. Inter-diffusion coefficients at room temperature are on the order of 10~(-8) cm~2/s. The use of short term data to predict long time scale diffusion and interphase morphology is assessed.
机译:了解纤维上浆剂与基质之间的相互扩散是控制复合加工过程中相间形成的重要机制。扩散控制浓度梯度,相间厚度以及所得的原子结构和相间性质。环氧成膜剂和Jeffamine固化剂分别是基体和上浆相的两个主要成分。在这项研究中,通过使用通用AMBER力场(GAFF)经典原子间电势进行一系列分子动力学模拟,研究了环氧成膜剂(Epon)与Jeffamine固化剂之间的相互扩散。在模拟中,最初将Epon和Jeffamine相合并以形成离散边界,然后进行弛豫,跟踪分子并创建浓度分布图。所有模拟都在很宽的温度范围内进行。仿真结果表明,相互扩散是菲克式的,温度依赖性相互扩散遵循阿伦尼乌斯定律。室温下的相互扩散系数约为10〜(-8)cm〜2 / s。评估使用短期数据预测长时间尺度扩散和相间形态。

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