Yazaydin, A Ozgur;
(2022)
1-Bromopropane Capture with Hydrophobic Zeolites: Force Field Development and Molecular Simulations.
The Journal of Physical Chemistry C
, 126
(12)
pp. 5728-5734.
10.1021/acs.jpcc.2c00086.
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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 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.
| Type: | Article |
|---|---|
| Title: | 1-Bromopropane Capture with Hydrophobic Zeolites: Force Field Development and Molecular Simulations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpcc.2c00086 |
| Publisher version: | https://doi.org/10.1021/acs.jpcc.2c00086 |
| Language: | English |
| Additional information: | This work is licensed under an Attribution 4.0 International (CC BY 4.0) |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10147620 |
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