Molecular dynamics simulation was performed for the first time on oligomeric poly(ethylene-co-ethylacrylate-co-n-butylacrylate) (ACM) chains, consisting of ten repeating monomer units in presence and absence of model silica particle to investigate the influence of nanosilica on high-temperature degradation characteristics of ACM nanocomposite. The initial decomposition temperature and the final degradation temperature were increased while the rate of degradation of ACM decreased with the introduction of silica molecules. Alkyl radicals, alkenes and carbon dioxide as the dominant products were detected during the reactive simulation. Other small molecular products including carbon monoxide and alkoxy radicals were discovered in the eventual products as well. Furthermore, pyrolysis gas chromatography-mass spectrometry (py-GC-MS) was used to identify the decomposition products obtained from the degradation of ACM at high temperature and the results were compared with the prediction from atomistic modelling. The activation energy of degradation for ACM was also calculated from the reactive simulation as well as from the thermogravimetric analysis and gel permeation chromatography (GPC). The results of the ReaxFF molecular dynamics simulations were consistent with all the experimental observations. The current study would help in understanding and improve the thermal stability of various polymers in industrial applications.

首次对低聚聚（乙烯-丙烯酸乙酯-co- n）进行分子动力学模拟丙烯酸丁酯（ACM）链，由十个重复的单体单元组成，在存在和不存在模型二氧化硅颗粒的情况下，研究纳米二氧化硅对ACM纳米复合材料高温降解特性的影响。随着二氧化硅分子的引入，初始分解温度和最终降解温度升高，而ACM的降解速率降低。反应模拟过程中检测到烷基自由基，烯烃和二氧化碳为主要产物。最终产品中也发现了其他小分子产物，包括一氧化碳和烷氧基。此外，用热解气相色谱-质谱（py-GC-MS）鉴定了高温下ACM降解获得的分解产物，并将结果与​​原子建模的预测结果进行了比较。还通过反应模拟以及热重分析和凝胶渗透色谱法（GPC）计算了ACM降解的活化能。ReaxFF分子动力学模拟的结果与所有实验观察结果一致。当前的研究将有助于理解和提高工业应用中各种聚合物的热稳定性。还通过反应模拟以及热重分析和凝胶渗透色谱法（GPC）计算了ACM降解的活化能。ReaxFF分子动力学模拟的结果与所有实验观察结果一致。当前的研究将有助于理解和提高工业应用中各种聚合物的热稳定性。还通过反应模拟以及热重分析和凝胶渗透色谱法（GPC）计算了ACM降解的活化能。ReaxFF分子动力学模拟的结果与所有实验观察结果一致。当前的研究将有助于理解和提高工业应用中各种聚合物的热稳定性。