Kinetic Monte Carlo simulations of plasma-chemistry

Abstract

Abstract This work presents a kinetic Monte Carlo algorithm to solve the gas-phase chemistry in low-temperature plasmas, as a first effort to achieve a unified formulation of the electron and heavy-particle kinetics based on Monte Carlo techniques. The implemented algorithm is successfully validated in the thermodynamic limit from the comparison with the traditional deterministic description using rate-balance equations. The accuracy of the Monte Carlo description of the rare species strongly depends on the number of particles used in the simulation. To surpass this limitation, two novel variance reduction techniques that significantly reduce the statistical fluctuations on the concentrations of the minor species are proposed and evaluated. These techniques lead to significant gains in computational time, up to factors of the order of 104 times in the cases studied, while ensuring the same quality of the solution.