Ozcan, A;
Perego, C;
Salvalaglio, M;
Parrinello, M;
Yazaydin, O;
(2017)
Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation.
Chemical Science
, 8
(5)
pp. 3858-3865.
10.1039/C6SC04978H.
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Abstract
In this study, we introduce a new non-equilibrium molecular dynamics simulation method to perform simulations of concentration driven membrane permeation processes. The methodology is based on the application of a non-conservative bias force controlling the concentration of species at the inlet and outlet of a membrane. We demonstrate our method for pure methane, ethane and ethylene permeation and for ethane/ethylene separation through a flexible ZIF-8 membrane. Results show that a stationary concentration gradient is maintained across the membrane, realistically simulating an out-of-equilibrium diffusive process, and the computed permeabilities and selectivity are in good agreement with experimental results.
| Type: | Article |
|---|---|
| Title: | Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/C6SC04978H |
| Publisher version: | http://doi.org/10.1039/C6SC04978H |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence (http://creativecommons.org/licenses/by-nc/3.0/). |
| 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/1546326 |
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