Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model
Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model
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DOI：
10.1016/j.fuel.2013.07.113
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发表时间：
2014-01-01
期刊：
影响因子：
7.4
通讯作者：
Lu, Hai-yun
中科院分区：
文献类型：
--
作者：
Chen, Bo;Diao, Zhi-jun;Lu, Hai-yun
这项工作的目的是研究引发反应导致褐煤自燃的详细机制。为了实现这一点，我们使用ReaxFF反应力场对单分子模型化合物进行了一系列分子动力学（MD）模拟。ReaxFF MD模拟中观察到的引发反应包括O-2从酚羟基中提取氢，然后形成HO2。在我们的模拟中观察到的主要产物包括H2O2， H2O， CH2O和CO2。此外，抽氢反应是形成H2O2和H2O的原因。反应产物和自燃初期的机理与前人的研究结果一致。这些结果与现有的实验观察结果一致，表明ReaxFF MD模拟可以提供自燃起始机制的原子描述，并为所涉及的复杂反应过程提供有用的见解。(C) 2013 Elsevier Ltd.版权所有。
The aim of this work is the investigation of the detailed mechanisms for the initiation reaction leading to the spontaneous combustion of lignite. To carry this out we have used the ReaxFF reactive force field to perform a series of molecular dynamics (MD) simulations on a unimolecular model compound. The initiation reaction observed in the ReaxFF MD simulations involves hydrogen abstraction from phenolic hydroxyl groups by O-2 followed by the formation of HO2. The main products observed in our simulations include H2O2, H2O, CH2O, and CO2. In addition, hydrogen abstraction reactions are responsible for the formation of H2O2 and H2O. The reaction products and the mechanisms involved in the initial stage of spontaneous combustion are consistent with previous results. The agreement of these results with available experimental observations demonstrates that ReaxFF MD simulations can provide an atomistic description of the initiation mechanism for spontaneous combustion and provide useful insights into the complicated reaction processes involved. (C) 2013 Elsevier Ltd. All rights reserved.