Thermal Decomposition of Ethylene Oxide:  Potential Energy Surface, Master Equation Analysis, and Detailed Kinetic Modeling

2005 ◽  
Vol 109 (35) ◽  
pp. 8016-8027 ◽  
Author(s):  
Ameya Joshi ◽  
Xiaoqing You ◽  
Timothy A. Barckholtz ◽  
Hai Wang
Keyword(s):  
Thermal Decomposition ◽  
Ethylene Oxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Master Equation ◽  
Kinetic Modeling ◽  
Energy Surface ◽  
Equation Analysis

Intermolecular potential energy surface and thermophysical properties of ethylene oxide

2014 ◽  
Vol 141 (16) ◽  
pp. 164322 ◽  
Author(s):  
Johann-Philipp Crusius ◽  
Robert Hellmann ◽  
Egon Hassel ◽  
Eckard Bich
Keyword(s):  
Ethylene Oxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Thermophysical Properties ◽  
Energy Surface ◽  
Intermolecular Potential

scholarly journals Secondary channels in the thermal decomposition of monomethylhydrazine (CH3NHNH2)

RSC Advances ◽  
2014 ◽  
Vol 4 (108) ◽  
pp. 62951-62964 ◽  
Author(s):  
Peng Zhang ◽  
Stephen J. Klippenstein ◽  
Lawrence B. Harding ◽  
Hongyan Sun ◽  
Chung K. Law
Keyword(s):  
Thermal Decomposition ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Molecular Decomposition

The possible role of molecular decomposition channels in MMH is explored through additional investigations on triplet channels, roaming radical channels, and previously unexplored pathways on the potential energy surface.

scholarly journals Theoretical and kinetic study of the reaction of C2H3 + HO2 on the C2H3O2H potential energy surface

RSC Advances ◽  
2017 ◽  
Vol 7 (71) ◽  
pp. 44809-44819 ◽  
Author(s):  
Junjiang Guo ◽  
Shiyun Tang ◽  
Ningxin Tan
Keyword(s):  
Potential Energy ◽  
Transition State ◽  
Potential Energy Surface ◽  
Kinetic Study ◽  
Master Equation ◽  
Transition State Theory ◽  
Energy Surface ◽  
State Theory ◽  
Reaction Coordinate

We systematically investigate the C2H3 + HO2 reaction combined with conventional transition state theory, variable reaction coordinate transition state theory and Rice–Ramsberger–Kassel–Marcus/master-equation theory.

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