Abstract This work presents a multi-scale approach to reacting and expanding polyurethane (PU) foams modeling and simulation. The modeling strategy relies on two pillars: an atomistic model (molecular dynamics (MD)/Grand Canonical Monte Carlo (GCMC)) that provides liquid mixture density and reactant solubility and a continuum model (CFD) in which the expansion characteristics of the foam is modeled exploiting the results of the atomistic simulations. The resulting coupled model is validated for two different PU systems applied in four batches with chemical and physical blowing agents. The results demonstrate the efficacy and reliability of the developed model in the simulation of different PU foam properties such as apparent density and temperature evolutions.

中文翻译：

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跨越尺度缩小差距：在聚氨酯泡沫模拟中耦合 CFD 和 MD/GCMC

摘要 这项工作提出了一种反应和膨胀聚氨酯 (PU) 泡沫建模和模拟的多尺度方法。建模策略依赖于两个支柱：提供液体混合物密度和反应物溶解度的原子模型（分子动力学 (MD)/Grand Canonical Monte Carlo (GCMC)）和连续模型 (CFD)，其中泡沫的膨胀特性是利用原子模拟的结果进行建模。得到的耦合模型在四批使用化学和物理发泡剂的两种不同 PU 系统中得到验证。结果证明了所开发模型在模拟不同 PU 泡沫特性（如表观密度和温度演变）中的有效性和可靠性。