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Chemical dynamics simulations of energy transfer in CH4 and N2 collisions
Hyunsik Kim,William L. Hase
RSC Advances Pub Date : 04/30/2021 00:00:00 , DOI:10.1039/D1RA02928B
Abstract

Chemical dynamics simulations have been performed to study the energy transfer from a hot N2 bath at 1000 K to CH4 fuel at 300 K at different bath densities ranging from 1000 kg m−3 to 30 kg m−3. At higher bath densities, the energy transfer from the bath to the fuel was rapid and as the density was decreased, the energy transfer rate constant decreased. The results show that in combustion systems with CH4 as a prototype fuel, the super pressure regimes control the fuel heating and combustion processes.

Graphical abstract: Chemical dynamics simulations of energy transfer in CH4 and N2 collisions
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