Water harvesting using a conducting polymer: A study by molecular dynamics simulation

Mayur M. Ostwal, Muhammad Sahimi, Theodore T. Tsotsis

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

The results of extensive molecular simulations of adsorption and diffusion of water vapor in polyaniline, made conducting by doping it with HCl or HBr over a broad range of temperatures, are reported. The atomistic model of the polymers was generated using energy minimization, equilibrium molecular dynamics simulations, and two different force fields. The computed sorption isotherms are in excellent agreement with the experimental data. The computed activation energies for the diffusion of water molecules in the polymers also compare well with what has been reported in the literature. The results demonstrate the potential of conducting polyaniline for water harvesting from air.

Original languageEnglish (US)
Article number061801
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume79
Issue number6
DOIs
StatePublished - Jun 3 2009
Externally publishedYes

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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