...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Fuel >Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments
【24h】

Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments

机译：用反应性分子模拟和实验捕获冰雹棕色煤热解的产品动态型材

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

This work aims at exploring the possible applications of the state-of-the-art methods in uncover the dynamic product profiles in coal pyrolysis. A combination of pyrolysis with the synchrotron vacuum ultraviolet photoionization mass spectrometry (Py-SVUV-PIMS), flash pyrolysis technique with gas chromatography-mass spectrometry (Py-GC/MS) and reactive molecular dynamic simulations (ReaxFF MD) was employed in capturing product distributions in Hailaer brown coal pyrolysis. The consistent identification of the representative pyrolyzates obtained from simulations and experiments suggest that mono-aromatic hydrocarbons and alkyl-phenols are major tar products. It is clearly observed that dimethyl-phenol is most likely the primary product for Hailaer coal pyrolysis after analyzing the spectrograms of Py-SVUV-PIMS and Py-GC/MS experiments. The three phenol generation pathways first reveal that the hydrogen atoms to stabilize phenoxyl radicals can come from surrounding structures, CHO2 intermediates and large fragments to help CO2 generation and condensation reactions. These results indicate ReaxFF MD with a reasonable coal model can provide rich clues for reactions involved with important pyrolyzates. The combined pyrolysis approaches can complement each other in capturing dynamic profiles for major products in different pyrolysis stages, including primary pyrolyzates of Py-GC/MS, primary and secondary pyrolyzates of Py-SVUV-PIMS, and the underlying reaction pathways of ReaxFF MD simulations.
机译：这项工作旨在探索最先进的方法在煤热解中揭开动态产品概况的可能应用。用气相色谱 - 质谱（PY-GC / MS），闪热解水（PY-GC / MS），闪蒸热解技术与同步辐射真空紫外线紫外线（Py-SVUV-PIM）的组合，并在捕获产品中使用反应性分子动态模拟（Reaxff MD）海拉尔棕煤热解的分布。从模拟和实验中获得的代表性热解的一致鉴定表明单芳烃和烷基酚是主要的焦油产品。清楚地观察到，二甲基 - 苯酚最有可能在分析Py-SVUV-PIMS和PY-GC / MS实验的谱图后的冰雹煤热解的主要产品。三种酚类产生途径首先表明氢原子稳定苯氧基自由基可以来自周围结构，CHO 2中间体和大片段，以帮助二氧化碳产生和缩合反应。这些结果表明，具有合理煤模型的Reaxff MD可以提供富含重要热解涉及的反应的富含线索。在捕获不同热解阶段的主要产物的动态曲线中，组合的热解方法可以互相补充，包括Py-GC / MS的初级热解，Py-SVUV-PIM的初级热解，以及Reaxff MD模拟的基本反应途径。

著录项

  • 来源
    《Fuel》 |2020年第may15期|117290.1-117290.12|共12页
  • 作者

    Zheng Mo; Pan Yang; Wang Ze; Li Xiaoxia; Guo Li;

  • 作者单位

    Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst 1 Zhongguancun North Second St Beijing 100190 Peoples R China|Chinese Acad Sci Innovat Acad Green Manufacture Beijing Peoples R China;

    Univ Sci & Technol China Natl Synchrotron Radiat Lab Hefei 230029 Anhui Peoples R China;

    Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst 1 Zhongguancun North Second St Beijing 100190 Peoples R China|Chinese Acad Sci Innovat Acad Green Manufacture Beijing Peoples R China;

    Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst 1 Zhongguancun North Second St Beijing 100190 Peoples R China|Univ Chinese Acad Sci Beijing 100049 Peoples R China|Chinese Acad Sci Innovat Acad Green Manufacture Beijing Peoples R China;

    Chinese Acad Sci Inst Proc Engn State Key Lab Multiphase Complex Syst 1 Zhongguancun North Second St Beijing 100190 Peoples R China|Univ Chinese Acad Sci Beijing 100049 Peoples R China|Chinese Acad Sci Innovat Acad Green Manufacture Beijing Peoples R 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

    Coal pyrolysis; SVUV-PIMS; ReaxFF MD simulation; Py-GC/MS; Reaction pathways;

    机译：煤热解;SVUV-PIMS;REAXFF MD模拟;PY-GC / MS;反应途径;

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