Molecular dynamics simulation of diffusion and sorption of water in conducting polyaniline

Mayur Ostwal, Theodore T. Tsotsis, Muhammad Sahimi*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

Energy minimization and molecular dynamics simulations are used to develop, for the first time, atomistic models of HC1- and HBr-doped conducting polyanilines, in order to study diffusion and adsorption of water vapor in the polymers. Various morphological properties of the polymers are computed, including their pair correlation functions that are found to be in good agreement with the experimental data, and their accessible free volumes. Also computed are the sorption isotherms and effective self-diffusivity of water vapor in the polymers. The computed sorption isotherms are in quantitative agreement with the experimental data, while the diffusivities are within an order of magnitude of the data. The reasons for the differences between the computed and measured diffusivities are discussed.

Original languageEnglish (US)
Article number124903
JournalJournal of Chemical Physics
Volume126
Issue number12
DOIs
StatePublished - Apr 8 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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