Prospects of Theoretical Reaction Modeling for Combustion: Application of Large Scale Quantum Chemical Calculations

Abstract

Improvements in ab initio calculations based on quantum chemistry are very important in the theoretical modeling for the combustion reactions. Highly accurate and widely adaptive Arrhenius parameters of the elementally reactions are needed to construct “universal” chemical kinetic models. The accuracy of theoretically calculated Arrhenius parameters strongly depends on the accuracy of potential energy surfaces (PES) on the reaction system. Recent developments in the molecular electronic structure theory based on the wave function theory and density functional theory are summarized in this article, and the present state of massively parallelized calculations for large scale molecules is also reported. In addition, some examples of calculations which need to improve or replace the theoretical methods to obtain more accurate results are shown.