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

Abstract

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 1bromopropane 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.

Large‐scale computational screening of highly effective zeolites for trace PH3 capture from hydrogen

“…This adjustment was based on the binding energies between adsorbate and zeolite clusters calculated using DFT and force field parameters, respectively. To the best of our knowledge, this method has been utilized for establishing force fields 46–49 and validating the adsorption of 1‐Bromopropane 38 and phenol 50 …”

“…For example, Ndjaka et al 37 calibrated the size parameter (σ) and the energy parameter ( ε ) to reproduce both the Henry coefficient and the isosteric heat of adsorption of small alkanes in Silicalite‐1 (MFI). Radola et al 28 developed a new force field by adjusting the L‐J parameters of the H H2 –O Zeo and H H2 –Si Zeo potentials based on experimental data obtained below 77 K. Yazaydin et al 38 validated the developed force field by comparing the binding energies between 1‐bromopronpane and zeolites obtained from DFT optimization calculations with those obtained from force field based energy calculations. Therefore, developing specific force fields that can accurately describe the adsorbate–adsorbent interactions between PH 3 and zeolites is extremely desired.…”

“…H H2 -O Zeo and H H2 -Si Zeo potentials based on experimental data obtained below 77 K. Yazaydin et al38 validated the developed force field by comparing the binding energies between 1-bromopronpane and zeolites obtained from DFT optimization calculations with those obtained from force field based energy calculations. Therefore, developing specific force fields that can accurately describe the adsorbate-adsorbent interactions between PH 3 and zeolites is extremely desired.…”