1,3-二甲基金刚烷热解和燃烧的ReaxFF反应动力学模拟
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摘要:
采用基于ReaxFF反应力场的分子动力学方法研究了1,3-二甲基金刚烷(1,3-DMA)在不同温度和质量浓度下的热解和燃烧反应.结果表明,1,3-DMA热解反应开环方式有5种,产物主要为H2,CH4,C2H2,C2H4,C3H4,C3H6,C4H6,观察到H2的生成方式有两种.1,3-DMA燃烧反应主要产物是H2O和CHO类小分子,观察到H2O的生成方式有2种.同时研究了影响热解和燃烧反应速率的因素,温度越高、反应物质量浓度越大热解和燃烧反应速率越大.用ReaxFF动力学方法模拟所得到的结果与实际实验结果一致.
Thermal decomposition and combustion of 1,3-dimethyladamantane at various temperatures and concentrations are simulated by ReaxFF. The results show that there are six types of ring opening reactions during thermal decomposition, and the main pyrolysis products are H2 , CH4 , C2 H2 , C2 H4, C3 H4, C3 H6 and C4 H6. Through thermal decomposition simulations, two main formation ways of H2 are observed. The main products of combustion are H2O and CHO, and two main formation ways of H2O are also observed. Additionally, the main factors of thermal decomposition and combustion were studied. The higher temperature and reactant concentration, the higher reaction rates of pyrolysis and combustion. In this paper, the resuits which were simulated by ReaxFF are in accordance with experimental results.
作者:
郁有祝 姚胡银 张凤英 郭玉华 杨立国 牛永生 王芳
机构地区:
安阳工学院化学与环境工程学院 中国科学院山西煤炭化学研究所
出处:
《Betway官方客服学报：自然科学版》 CAS 北大核心 2016年第4期87-93,共7页
基金:
国家自然科学基金项目(21302003) 河南省高等学校重点科研项目(16A150001)
关键词:
1,3-二甲基金刚烷 热解 燃烧 REAXFF 反应动力学
1,3-dimethyladamantane thermal decomposition Combustion ReaxFF reactive dynamics simulations
分类号:
O643 [理学—物理化学]
