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).
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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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