A probabilistic approach for estimating water permeability in pressure-driven membranes

Linkel K. Boateng, Ramin Madarshahian, Yeomin Yoon, Juan M. Caicedo, Joseph R.V. Flora

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3 Scopus citations


A probabilistic approach is proposed to estimate water permeability in a cellulose triacetate (CTA) membrane. Water transport across the membrane is simulated in reverse osmosis mode by means of non-equilibrium molecular dynamics (MD) simulations. Different membrane configurations obtained by an annealing MD simulation are considered and simulation results are analyzed by using a hierarchical Bayesian model to obtain the permeability of the different membranes. The estimated membrane permeability is used to predict full-scale water flux by means of a process-level Monte Carlo simulation. Based on the results, the parameters of the model are observed to converge within 5-ns total simulation time. The results also indicate that the use of unique structural configurations in MD simulations is essential to capture realistic membrane properties at the molecular scale. Furthermore, the predicted full-scale water flux based on the estimated permeability is within the same order of magnitude of bench-scale experimental measurement of 1.72×10−5 m/s.

Original languageEnglish
Article number185
JournalJournal of Molecular Modeling
Issue number8
StatePublished - 1 Aug 2016

Bibliographical note

Publisher Copyright:
© 2016, Springer-Verlag Berlin Heidelberg.


  • Bayesian inference
  • CTA membrane
  • Darcy’s law
  • Molecular dynamics
  • Permeability
  • Stationary state


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