...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Fuel >Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model
【24h】

Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model

机译：使用ReaxFF反作用力场通过Hatcher褐煤模型进行褐煤自燃的分子动力学模拟

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

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 HO_2. The main products observed in our simulations include H_2O_2, H_2O, CH_2O, and CO_2. In addition, hydrogen abstraction reactions are responsible for the formation of H_2O_2 and H_2O. 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.
机译：这项工作的目的是研究引发褐煤自燃的引发反应的详细机理。为此，我们使用ReaxFF反作用力场对单分子模型化合物执行了一系列分子动力学（MD）模拟。在ReaxFF MD模拟中观察到的引发反应涉及O_2从酚羟基吸氢，然后形成HO_2。在模拟中观察到的主要产物包括H_2O_2，H_2O，CH_2O和CO_2。另外，氢提取反应负责H_2O_2和H_2O的形成。自燃初期的反应产物和机理与以前的结果一致。这些结果与可用的实验观察结果相吻合，表明ReaxFF MD模拟可以提供自燃引发机制的原子描述，并为涉及的复杂反应过程提供有用的见解。

著录项

  • 来源
    《Fuel》 |2014年第1期|7-13|共7页
  • 作者

    Bo Chen; Zhi-jun Diao; Hai-yun Lu;

  • 作者单位

    School of Chemical Engineering, Northwest University, Xi'an 710069, Shaanxi, Peoples' Republic of China;

    School of Environmental Science and Spatial Informatics, China University of Mining and Technology, Xuzhou 221116, jiangsu, Peoples' Republic of China;

    National Institute of Clean-and-Low-Carbon Energy, Beijing 102211, Peoples' Republic of China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Spontaneous combustion; ReaxFF; Reactive force field; Lignite; Molecular dynamics;

    机译：自燃;ReaxFF;反作用力场褐煤;分子动力学;

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号