A molecular dynamics simulation of the effect of the toluene catalytic ratios and initial temperature on the catalytic combustion of air/methane inside a microchannel.

Abstract

This research studied the effect of initial temperature (300-400K), and atomic percentage of toluenecatalyst (1-10%) on the atomic and thermal performance of air/methane catalytic combustion. The present study wasperformed using molecular dynamics (MD) simulation. The results demonstrate that by increasing the initial temperature from 300 to 400 K, the maximumvelocity and temperature increased from 0.52 Å/ps and 585 K to 0.72 Å/ ps and 629 K, respectively. Moreover, theheat flux, thermal conductivity, and combustion efficiency increased from 2020 W/m2, 1.45 W/mK, and 93% to2208 W/m2, 1.55 W/mK, and 97% by increasing initial temperature to 400 K. On the other hand, by increasing theatomic percentage of toluene catalyst from 1% to 4%, the maximum velocity and temperature increased from 0.41Å/ps and 546 K to 0.49 Å/ ps and 573 K, respectively. Thermal conductivity and combustion efficiency increasedfrom 1.451.22 W/mK and 77% to 1.33 W/mK and 89%. With further increasing of the catalyst to 10%, the thermalperformance of sample declined. This decrease could be attributed to the agglomeration process, where an excessiveamount of catalyst may lead to agglomeration, negatively affecting the structure's catalytic activity and overallthermal performance.