• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Theoretical and thermogravimetric study on the thermo-oxidative decomposition of Quinolin-65 as an asphaltene model molecule
【24h】

Theoretical and thermogravimetric study on the thermo-oxidative decomposition of Quinolin-65 as an asphaltene model molecule

机译：喹啉-65作为沥青质模型分子的热氧化分解的理论与热升降研究

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

In this study, the thermal oxidation of an asphaltene model molecule, Quinolin-65, was investigated using the density functional theory (DFT) and the second-order Moller-Plesset (MP2) perturbation theory. The reactions studied involved thermal decompositions as well as the interactions between the model molecule and singlet atomic ((OD)-D-1) and molecular (O-2(1)Delta D) oxygen. The theoretical study was performed under conditions similar to those of the uncatalyzed thermal oxidation of asphaltenes. A new reaction pathway for the loss of the olefin chain in Quinolin-65 via a 1,3-hydrogen shift mechanism was revealed. Thermogravimetric analysis of Quinolin-65 was also performed and the reaction products were probed by a mass spectrometer. Both the theoretical study and the thermogravimetric analysis concluded that the thermo-oxidative decomposition of Quinolin-65 is a complex multi-step reaction process, which involves different reaction pathways. The thermodynamic parameters obtained in this study showed that the reaction process should start with the loss of the olefin chain in the Quinolin-65 molecule, followed by the oxidation of the aromatic chain, to produce mainly, H2O, CO2, and SO2.
机译：在该研究中，使用密度泛函理论（DFT）和二阶Moller-Plesbers（MP2）扰动理论研究了沥青质模型分子的热氧化喹啉-65。研究的反应涉及热分解以及模型分子和单态原子（（OD）-D-1）和分子（O-2（1）ΔD）氧之间的相互作用。理论研究是在与沥青质的未催化热氧化的条件下进行的。揭示了通过1,3-氢转移机制丢失喹啉-65中烯烃链的新反应途径。还进行了喹啉-65的热重分析，并通过质谱仪探测反应产物。理论研究和热重分析得出结论，喹啉-65的热氧化分解是复杂的多步反应过程，涉及不同的反应途径。在该研究中获得的热力学参数表明，反应过程应以喹啉-65分子中的烯烃链的损失开始，然后氧化芳族链，以主要，H 2 O，CO 2和SO 2产生。

著录项

  • 来源
    《RSC Advances》 |2016年第59期|共13页
  • 作者

    Badran Ismail; Nassar Nashaat N.; Marei Nedal N.; Hassan Azfar;

  • 作者单位

    An Najah Natl Univ Dept Chem POB 7 Nablus Israel;

    Univ Calgary Dept Chem &

    Petr Engn 2500 Univ St NW Calgary AB T2N 1N4 Canada;

    Univ Calgary Dept Chem &

    Petr Engn 2500 Univ St NW Calgary AB T2N 1N4 Canada;

    Univ Calgary Dept Chem &

    Petr Engn 2500 Univ St NW Calgary AB T2N 1N4 Canada;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

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