1‑Bromopropane Capture with Hydrophobic Zeolites: Force Field Development and Molecular Simulations

1-Bromopropane is a solvent used in various industrial and commercial applications. United States Environmental Protection Agency recently concluded that 1-bromopropane posed unreasonable risks to human health in several conditions of use. In this work, the adsorption of 1-bromopropane vapors in zeolites was investigated using molecular simulations. First, a united-atom model of 1-bromopropane was developed and the model was validated to reproduce vapor–liquid equilibrium properties of 1-bromopropane by carrying out Gibbs ensemble Monte Carlo simulations. The new model was then used to investigate the capture of 1-bromopropane in hydrophobic zeolites with Monte Carlo simulations in the grand canonical ensemble. The results show that a filtering system that consists of MRE and STW zeolites can capture 1-bromopropane within its ambient concentration range that occurs as a result of 1-bromopropane release in various industrial and commercial applications as identified by the US EPA. While MRE zeolite has the optimal pore size that provides favorable host–guest interactions to capture 1-bromopropane at extremely low concentrations, rapid condensation of 1-bromopropane occurs at relatively higher concentrations in the intersections of narrow helical and straight pores in the STW zeolite.