8. Quantum Chemistry Study on the Pyrolysis Mechanisms of Coal-Related Model Compounds

  1. Herbert DaCosta and
  2. Maohong Fan
  1. Baojun Wang1,
  2. Riguang Zhang1 and
  3. Lixia Ling2

Published Online: 7 DEC 2011

DOI: 10.1002/9781118166123.ch8

Rate Constant Calculation for Thermal Reactions: Methods and Applications

Rate Constant Calculation for Thermal Reactions: Methods and Applications

How to Cite

Wang, B., Zhang, R. and Ling, L. (2011) Quantum Chemistry Study on the Pyrolysis Mechanisms of Coal-Related Model Compounds, in Rate Constant Calculation for Thermal Reactions: Methods and Applications (eds H. DaCosta and M. Fan), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118166123.ch8

Author Information

  1. 1

    Key Laboratory of Coal Science and Technology, Taiyuan University of Technology, Ministry of Education and Shanxi Province, Taiyuan, China

  2. 2

    Research Institute of Special Chemicals, Taiyuan University of Technology, Taiyuan, China

Publication History

  1. Published Online: 7 DEC 2011
  2. Published Print: 29 DEC 2011

ISBN Information

Print ISBN: 9780470582305

Online ISBN: 9781118166123

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Keywords:

  • quantum chemistry, and models of coal structure;
  • pyrolysis mechanisms of coal-related compounds;
  • intramolecular hydrogen migration in pyrolysis mechanism

Summary

This chapter contains sections titled:

  • Introduction to the Application of Quantum Chemistry Calculation to Investigation on Models of Coal Structure

  • The Model for Coal Structure and Calculation Methods

  • The Pyrolysis Mechanisms of Coal-Related Model Compounds

  • Conclusion

  • References