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

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

  • Ozcan A Department of Chemical Engineering , University College London , London , WC1E 7JE , UK . Email: ozgur.yazaydin@ucl.ac.uk.
  • Perego C Department of Chemistry and Applied Biosciences , ETH Zurich , Zurich , Switzerland.
  • Salvalaglio M Department of Chemical Engineering , University College London , London , WC1E 7JE , UK . Email: ozgur.yazaydin@ucl.ac.uk.
  • Parrinello M Department of Chemistry and Applied Biosciences , ETH Zurich , Zurich , Switzerland.
  • Yazaydin O Department of Chemical Engineering , University College London , London , WC1E 7JE , UK . Email: ozgur.yazaydin@ucl.ac.uk.
  • 2017-10-03
Published in:
  • Chemical science. - 2017
English 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.
Language
  • English
Open access status
gold
Identifiers
Persistent URL
https://sonar.ch/global/documents/185713
Statistics
Document views: 16 File downloads: