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Pressure-induced Miscibility Increase of CH4 in H2O: A Computational Study Using Classical Potentials

Pruteanu, C-G; Marenduzzo, D; Loveday, J; (2019) Pressure-induced Miscibility Increase of CH4 in H2O: A Computational Study Using Classical Potentials. Journal of Physical Chemistry B , 123 (38) pp. 8091-8095. 10.1021/acs.jpcb.9b06086. Green open access

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Abstract

Methane and water demix under normal (ambient) pressure and temperature conditions, due to the polar nature of water and the apolar nature of methane. Recent experimental work has shown, though, that increasing the pressure to values between 1 and 2 GPa (10 to 20 kbar) leads to a marked increase of methane solubility in water, for temperatures which are well below the critical temperature for water. Here we perform molecular dynamics simulations based on classical force fields – which are well-used and have been validated at ambient conditions – for different values of pressure and temperature. We find the expected increase in miscibility for mixtures of methane and supercritical water; however our model fails to reproduce the experimentally observed increase in methane solubility at large pressures and below the critical temperature of water. This points to the need to develop more accurate force fields for methane and methane-water mixtures under pressure.

Type: Article
Title: Pressure-induced Miscibility Increase of CH4 in H2O: A Computational Study Using Classical Potentials
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpcb.9b06086
Publisher version: https://doi.org/10.1021/acs.jpcb.9b06086
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/10081267
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