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Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores

Phan, A; Cole, DR; Weiss, RG; Dzubiella, J; Striolo, A; (2016) Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores. ACS Nano , 10 (8) pp. 7646-7656. 10.1021/acsnano.6b02942. Green open access

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Abstract

We computed the transport of methane through 1 nm wide slit-shaped pores carved out of solid substrates. Models for silica, magnesium oxide, and alumina were used as solid substrates. The pores were filled with water. The results show that the methane permeability through the hydrated pores is strongly dependent on the solid substrate. Detailed analysis of the simulated systems reveals that local properties of confined water, including its structure, and more importantly, evolution of solvation free energy and hydrogen bond structure are responsible for the pronounced differences observed. The simulations are extended to multicomponent systems representative of natural gas, containing methane, ethane, and H2S. The results show that all pores considered have high affinity for H2S, moderate affinity for methane, and low affinity for ethane. The H2S/methane transport selectivity through the hydrated alumina pore is comparable, or superior, to that reported for existing commercial membranes. A multiscale approach was then implemented to demonstrate that a Smoluchowski one-dimensional model is able to reproduce the molecular-level results for short pores when appropriate values for the local self-diffusion coefficients are used as input parameters. We propose that the model can be extended to predict methane transport through uniform hydrated pores of macroscopic length. When verified by experiments, our simulation results could have important implications in applications such as natural gas sweetening and predictions of methane migration through hydraulically fractured shale formations.

Type: Article
Title: Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acsnano.6b02942
Publisher version: http://dx.doi.org/10.1021/acsnano.6b02942
Language: English
Additional information: © 2016 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Nano, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/ipdf/10.1021/acsnano.6b02942
Keywords: Science & Technology, Physical Sciences, Technology, Chemistry, Multidisciplinary, Chemistry, Physical, Nanoscience & Nanotechnology, Materials Science, Multidisciplinary, Chemistry, Science & Technology - Other Topics, Materials Science, salvation free energy, confined fluids, molecular simulation, aqueous systems, permeability, FREE-ENERGY, DYNAMICS SIMULATIONS, GAS SOLUBILITY, HARTREE-FOCK, MEMBRANES, MIXTURES, SURFACE, SILICA, ADSORPTION, SEPARATION
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
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
URI: https://discovery.ucl.ac.uk/id/eprint/1508122
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