Thermoset resin curing simulation using quantum-chemical reaction path calculation and dissipative particle dynamics
Thermoset resin curing simulation using quantum-chemical reaction path calculation and dissipative particle dynamics
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DOI：
10.1039/d1sm00600b
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发表时间：
2021-06-18
期刊：
影响因子：
3.4
通讯作者：
Okabe, Tomonaga
中科院分区：
文献类型：
--
作者：
Kawagoe, Yoshiaki;Kikugawa, Gota;Okabe, Tomonaga
热固性树脂常被用作碳纤维增强塑料的基体，需要进行固化程序。我们提出一种涉及耗散粒子动力学（DPD）模拟的固化模拟技术，与传统的全原子分子动力学（AA - MD）模拟相比，该技术能够模拟更大的体系和更长的时间尺度。所提出的固化DPD模拟通过依据量子化学反应路径计算得出的反应类型考虑每种反应活性，能够精确呈现热固性树脂的放热反应过程。固化DPD模拟给出的固化反应过程与传统固化AA - MD模拟的结果吻合良好，但运行时间和计算资源分别减少至1/480和1/10。我们还进行了反向映射，即从DPD体系重构AA - MD体系，以评估结构和热机械性能。重构体系的X射线衍射图谱和热机械性能与固化AA - MD模拟及实验装置所得体系的相关结果高度一致。因此，可通过固化DPD模拟以极低的计算成本获得固化树脂AA - MD体系，并利用该体系精确评估热机械性能。所提出的固化模拟技术可应用于高通量筛选以优化材料性能，以及大型体系的计算。
Thermoset resin, which is commonly used as a matrix in carbon-fiber-reinforced plastic, requires curing procedures. We propose a curing simulation technique involving a dissipative particle dynamics (DPD) simulation, which can simulate a larger system and longer time period than those of conventional all-atom molecular dynamics (AA-MD) simulations. The proposed curing DPD simulation can represent the thermoset resin exothermic reaction process precisely by considering each reactivity according to the reaction types calculated via quantum-chemical reaction path calculations. The cure reaction process given by the curing DPD simulation agrees well with that given by a conventional curing AA-MD simulation, but with run-time and computational-resource reductions of 1/480 and 1/10 times, respectively. We also conduct reverse mapping, through which the AA-MD system can be reconstructed from the DPD system, to evaluate the structural and thermomechanical properties. The X-ray diffraction pattern and thermomechanical properties of the reconstructed system agree well with those of the systems derived from the curing AA-MD simulation and experimental setup. Therefore, a cured-resin AA-MD system can be obtained from a curing DPD simulation at an extremely low computational cost, and the thermomechanical properties can be evaluated precisely using this system. The proposed curing simulation technique can be applied in high-throughput screening for better materials properties and in large system calculations.