Molecular dynamics simulations of reactive neutral chemistry in an argon-methane plasma

Molecular dynamics simulations are performed to study the reactions in the volume of a low-pressure methane plasma diluted in argon. In the first step, a 1D fluid model is used to determine the initial molar fractions of initial species. The obtained composition thus becomes the input for the reactive molecular dynamics simulations. The study is carried out at 300, 400, 500, and 1000 K. Increasing the temperature increases the range of different molecules formed. The time evolution of C2H and CH3 and the different reaction pathways leading to larger molecules show that C2H is the main precursor and CH3 is the main intermediate precursor for the formation of large molecules.

Automated summary

Molecular dynamics simulations were used to investigate reactions in a low-pressure methane plasma diluted in argon. A 1D fluid model was utilized to determine the initial molar fractions of species, which served as input for the reactive molecular dynamics simulations. The study was conducted at temperatures of 300, 400, 500, and 1000 K. The results showed that increasing the temperature expanded the range of molecules formed, with C2H as the main precursor and CH3 as the main intermediate precursor for the formation of large molecules.