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Wetting Properties of Clathrate Hydrates in the Presence of Polycyclic Aromatic Compounds: Evidence of Ion-Specific Effects

Phan, Anh; Stamatakis, Michail; Koh, Carolyn A; Striolo, Alberto; (2022) Wetting Properties of Clathrate Hydrates in the Presence of Polycyclic Aromatic Compounds: Evidence of Ion-Specific Effects. The Journal of Physical Chemistry Letters , 13 pp. 8200-8206. 10.1021/acs.jpclett.2c01846. (In press). Green open access

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Abstract

Polycyclic aromatic hydrocarbons (PAHs) have attracted remarkable multidisciplinary attention due to their intriguing π–π stacking configurations, showing enormous opportunity for their use in a variety of advanced applications. To secure progress, detailed knowledge on PAHs’ interfacial properties is required. Employing molecular dynamics, we probe the wetting properties of brine droplets (KCl, NaCl, and CaCl2) on sII methane–ethane hydrate surfaces immersed in various oil solvents. Our simulations show synergistic effects due to the presence of PAHs compounded by ion-specific effects. Our analysis reveals phenomenological correlations between the wetting properties and a combination of the binding free-energy difference and entropy changes upon oil solvation for PAHs at oil/brine and oil/hydrate interfaces. The detailed thermodynamic analysis conducted upon the interactions between PAHs and various interfaces identifies molecular-level mechanisms responsible for wettability alterations, which could be applicable for advancing applications in optics, microfluidics, biotechnology, medicine, as well as hydrate management.

Type: Article
Title: Wetting Properties of Clathrate Hydrates in the Presence of Polycyclic Aromatic Compounds: Evidence of Ion-Specific Effects
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpclett.2c01846
Publisher version: https://doi.org/10.1021/acs.jpclett.2c01846
Language: English
Additional information: This is an Open Access article published under a Creative Commons Attribution 4.0 International (CC BY 4.0) Licence (https://creativecommons.org/licenses/by/4.0/).
Keywords: Aromatic compounds, Hydrocarbons, Interfaces, Liquids, Solvates
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/10154779
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