Fossil fuel oxy-combustion is an emergent technology where habitual nitrogen diluent is replaced by high pressure (supercritical) carbon dioxide. The supercritical state of CO<sub>2</sub> is increasing the efficiency of the energy conversion and the absence of nitrogen from the reaction mixture is reducing pollution by NO<sub>x</sub>. However, the effects of the higher pressures and replacement of the nitrogen with carbon dioxide diluent aare not well understood. Here we use classical molecular dynamics (MD) to model these effects for several elementary reaction processes, important in combustion. In order to sample the activation barriers efficiently, we use accelerated MD technique, called Boxed MD. The wide range temperatures (400K-1600K) and pressures (0.3 atm – 1000 atm) were studied. Potentials of Mean Force were plotted, and used to predict activation free energies and rate constants. Based on the data obtained, extended Arrhenius equation parameters were fitted and tabulated. Comparison with available experimental data are encouraging.

Molecular dynamics of combustion reactions in a supercritical environment: Boxed md study of reaction rates

256th National Meeting (2018)

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