An extended Monte Carlo simulation code for modeling gas chromatography experiments with superheavy elements and their homologs

Abstract

Monte Carlo simulations are commonly used to model the behavior of chemical species of the heaviest elements and their homologs in gas chromatography experiments. In this paper, we present an extension of the fundamental Monte Carlo simulation proposed by Zvara in 1985. While preserving the core functionality, our code features two enhancements: first, it allows simulating experiments in which a primary radioisotope decays into a daughter isotope belonging to a different element, hence exhibiting different chemical properties. Second, it allows modeling scenarios where conversion of an initial chemical species to a different one can occur at temperatures high enough to overcome an activation barrier, facilitating simulations of related physisorption and chemisorption processes. This Monte Carlo code is applicable to open tubular and rectangular chromatography columns.