On Investigating the Thermomechanical Properties of Cross-linked Epoxy Via Molecular Dynamics Analysis
On Investigating the Thermomechanical Properties of Cross-linked Epoxy Via Molecular Dynamics Analysis
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DOI：
10.1080/15567265.2016.1263696
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发表时间：
2017-01-01
影响因子：
4.1
通讯作者：
Song, Jeong-Hoon
中科院分区：
文献类型：
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作者：
Fu, Yao;Michopoulos, John G.;Song, Jeong-Hoon
在这项工作中，我们证明了基于第一性原理的计算方法的可行性，用于估计交联环氧树脂的各种热机械量。特别是，这项工作的重点是确定估计值的玻璃化转变温度，热膨胀系数，体积收缩，由于固化，杨氏模量，泊松比，屈服强度和粘度作为温度和固化度的函数，通过分子动力学模拟的变化。在大多数情况下，它已被证明，所提出的方法预测的值是在良好的协议与各自的实验测量值。此外，所提出的模型描述的热机械量对温度和固化度的依赖性的有效性进行检查。在整个研究中，我们证明了基于分子动力学的计算预测框架可以作为一个优秀的基础设施，可以实现材料性能的数值预测，从而可以降低与物理实验相关的成本。此外，我们证明，有见地的信息可以产生在分子和微观尺度，是不容易提取的实验。
In this work, we demonstrate the feasibility of a computational approach based on first principles for estimating various thermomechanical quantities of a cross-linked epoxy resin. In particular, this work is focused on determining estimated values of the variation in glass transition temperature, coefficient of thermal expansion, volume shrinkage due to curing, Young's modulus, Poisson's ratio, yield strength, and viscosity as a function of temperature and degree of curing via molecular dynamics simulations. In most cases it has been demonstrated that the values predicted by the proposed approach are in good agreement with the respective experimentally measured values. In addition, the validity of the proposed models describing the dependence of the thermomechanical quantities on temperature and curing degree is examined. Throughout this study, we demonstrate that the molecular dynamics-based computational predictive framework can serve as an excellent infrastructure that can enable numerical prediction of materials properties and thereby can reduce the costs of associated with physical experimentation. In addition, we demonstrate that insightful information can be generated at the molecular and microscopic scales that is not easily extractable from experiments.