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Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation

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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.

Graphical abstract: Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation

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Publication details

The article was received on 10 Nov 2016, accepted on 17 Mar 2017 and first published on 20 Mar 2017


Article type: Edge Article
DOI: 10.1039/C6SC04978H
Citation: Chem. Sci., 2017, Advance Article
  • Open access: Creative Commons BY-NC license
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    Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation

    A. Ozcan, C. Perego, M. Salvalaglio, M. Parrinello and O. Yazaydin, Chem. Sci., 2017, Advance Article , DOI: 10.1039/C6SC04978H

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