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Multiscale investigation on molecular structure and mechanical properties of thermal-treated rigid polyurethane foam under high temperature
Journal of Applied Polymer Science ( IF 2.7 ) Pub Date : 2021-06-22 , DOI: 10.1002/app.51302 Yannan He 1 , Dacheng Qiu 1 , Zhiqiang Yu 1
Journal of Applied Polymer Science ( IF 2.7 ) Pub Date : 2021-06-22 , DOI: 10.1002/app.51302 Yannan He 1 , Dacheng Qiu 1 , Zhiqiang Yu 1
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In order to study the relationship between the molecular structure and mechanical properties of rigid polyurethane foam (RPUF) during the mechanical and chemical failure process, the variation of the molecular structure and mechanical properties of RPUF treated in temperature range of 323–473 K were characterized by both theoretical and experimental methods. The molecular structure stability of RPUF varied with thermal treatment temperature was characterized by density functional theory method. The mechanical properties of base material of RPUF were simulated by means of molecular dynamics (MD) simulation. Then the related parameters obtained from the MD simulation were assigned into a representative volume element model of RPUF for the finite element analysis. The results indicated that the vibrational frequencies of isocyanate groups and amino acid ester groups in RPUF molecule increased while the molecular orbital energy gap of RPUF decreased with the increase of treatment temperature. It indicated that the RPUF molecule had high chemical reactivity at high temperature. The results of the multiscale simulation of mechanical properties showed that the defects and voids in RPUF generated under high temperature would grow with the increase of thermal treatment temperature, which intensified the stress concentration in RPUF and decreased the tensile properties of RPUF.
中文翻译：
高温下热处理硬质聚氨酯泡沫分子结构和力学性能的多尺度研究
为了研究硬质聚氨酯泡沫（RPUF）在机械和化学破坏过程中的分子结构和力学性能之间的关系，表征了在323-473 K温度范围内处理的RPUF分子结构和力学性能的变化通过理论和实验两种方法。RPUF的分子结构稳定性随热处理温度而变化，采用密度泛函理论方法表征。采用分子动力学（MD）模拟方法对RPUF基材的力学性能进行了模拟。然后，从 MD 模拟中获得的相关参数被分配到一个具有代表性的 RPUF 体积元模型中，用于有限元分析。结果表明，随着处理温度的升高，RPUF分子中异氰酸酯基团和氨基酸酯基团的振动频率增加，而RPUF分子轨道能隙减小。表明RPUF分子在高温下具有较高的化学反应活性。力学性能多尺度模拟结果表明，RPUF在高温下产生的缺陷和空隙随着热处理温度的升高而增大，加剧了RPUF的应力集中，降低了RPUF的拉伸性能。
更新日期：2021-08-16
中文翻译：
高温下热处理硬质聚氨酯泡沫分子结构和力学性能的多尺度研究
为了研究硬质聚氨酯泡沫（RPUF）在机械和化学破坏过程中的分子结构和力学性能之间的关系，表征了在323-473 K温度范围内处理的RPUF分子结构和力学性能的变化通过理论和实验两种方法。RPUF的分子结构稳定性随热处理温度而变化，采用密度泛函理论方法表征。采用分子动力学（MD）模拟方法对RPUF基材的力学性能进行了模拟。然后，从 MD 模拟中获得的相关参数被分配到一个具有代表性的 RPUF 体积元模型中，用于有限元分析。结果表明，随着处理温度的升高，RPUF分子中异氰酸酯基团和氨基酸酯基团的振动频率增加，而RPUF分子轨道能隙减小。表明RPUF分子在高温下具有较高的化学反应活性。力学性能多尺度模拟结果表明，RPUF在高温下产生的缺陷和空隙随着热处理温度的升高而增大，加剧了RPUF的应力集中，降低了RPUF的拉伸性能。
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