Effect of initial temperature and pressure on thermal behavior of ethanol/oxygen fuel mixture with shock wave by molecular dynamics simulation

Ethanol is often considered a green fuel because it is produced from renewable resources such as corn, sugarcane, and other biomass. When an unsteady shock wave passes through a fluid, it causes the fluid to undergo rapid and extreme changes in temperature and pressure. The effect of ethanol fuel on shock waves is complex and depends on a variety of factors. Understanding the effects of ethanol fuel on shock waves is essential for optimizing combustion processes and minimizing the risk of engine damage or failure. The effect of initial temperature (IT) and initial pressure (IP) on the thermal behavior (TB) (heat flux (HF) and thermal conductivity (TC)) of ethanol and oxygen is investigated using molecular dynamics (MD) simulation. The results showed that the potential energy (PE) converged to 4.84 kcal/mol. The total energy (TE) converged to 5.73 kcal/mol. By increasing the IT from 600 K to 660 K, the HF increased from 68.23 W/m2 to 84.09 W/m2. With the IT increase from 600 K to 660 K, the TC increased from 0.44 W/m.K to 0.53 W/m.K. By increasing the IP from 0 bar to 5 bar, the HF decreased from 68.23 W/m2 to 59.44 W/m2. By increasing the IP from 0 bar to 5 bar, the TC decreased from 0.44 W/m.K to 0.36 W/m.K.