复杂条件下丁腈基有机杂化复合材料老化失效的分子模拟及寿命预测

从微观结构到宏观性能的多尺度分析是老化研究的难点，传统橡胶基有机杂化复合材料的老化研究多依赖实验，而目前计算机模拟已成为与实验科学、理论科学并列的第三种材料研究方法，可极大地减少试验过程，通过模拟来解释现象、建立理论、预测性能。本研究拟采用分子模拟与实验相结合的方法，研究丁腈基有机杂化复合材料在复杂环境下的老化；采用人工神经网络预测材料的服役寿命。具体包括：采用分子模拟描述不同温度、压力下分子链的物理老化松弛过程，从分子层面量化研究材料的自由体积、能量、均方末端矩等微观性质与宏观性能的关系；通过量子化学计算判断材料的老化反应路径；利用实验进行验证，总结有机杂化复合材料的老化行为与机理；通过人工神经网络建立多重老化因素（温度、氧、压力、时间）协同作用下材料的寿命预测模型。本研究采用计算机模拟与实验相结合的方法具有学科交叉性与独创性。本研究将为提高橡胶基有机杂化复合材料的耐老化性奠定理论基础。

Multiscale analysis in the aspects of both micro-structure and macro-performance is the difficulty of aging research. The conventional aging researches of rubber-based organic hybrid composites are mainly dependent on the empirical experiences and experiments. However, the computer simulation, which can greatly reduce experimental processes, explain the phenomena, establish the theories, as well as forecast performances, has become a new materials research attempt named as the third method along with scientific experimental and theoretical methods. In this proposed research item, molecular simulation combined with experimental methods are used to study the aging of nitrile-based organic hybrid composites in complex environments. Artificial neural network is used to predict the service life of the material. The specific contributions are as follows: Molecular simulation is used to describe the physical aging relaxation process of molecular chains at different temperatures and pressures and also used to quantitatively study the free volume, energy and mean square end moment, and to establish the correlations with macroscopic performance; Quantum chemical calculation is used to judge the aging reaction path of the material; The simulation results are validated through a series of experiments, so as to summary the aging behavior and aging mechanism of organic hybrid composites; Artificial neural network is used to establish the life prediction model, considering multiple aging factors (temperature, oxygen, pressure and time) synergy influence. In this research, the combination of computer simulation and experiment shows multidisciplinary cross and and originality. This research is expected to provide a theoretical guidance for improving the aging resistance of rubber-based organic hybrid composites.