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.