A united event grand canonical Monte Carlo study of partially doped polyaniline

TitleA united event grand canonical Monte Carlo study of partially doped polyaniline
Publication TypeArticolo su Rivista peer-reviewed
Year of Publication2013
AuthorsByshkin, M.S., Correa A., Buonocore F., Di Matteo A., and Milano G.
JournalJournal of Chemical Physics
Volume139
ISSN00219606
KeywordsAdsorbed water, Atomistic models, Doped polyaniline, Grand canonical Monte carlo, molecular dynamics, Molecules, Polyaniline, Solubility parameters, Structure factors, Structure relaxation, Water molecule
Abstract

A Grand Canonical Monte Carlo scheme, based on united events combining protonation/deprotonation and insertion/deletion of HCl molecules is proposed for the generation of polyaniline structures at intermediate doping levels between 0% (PANI EB) and 100% (PANI ES). A procedure based on this scheme and subsequent structure relaxations using molecular dynamics is described and validated. Using the proposed scheme and the corresponding procedure, atomistic models of amorphous PANI-HCl structures were generated and studied at different doping levels. Density, structure factors, and solubility parameters were calculated. Their values agree well with available experimental data. The interactions of HCl with PANI have been studied and distribution of their energies has been analyzed. The procedure has also been extended to the generation of PANI models including adsorbed water and the effect of inclusion of water molecules on PANI properties has also been modeled and discussed. The protocol described here is general and the proposed United Event Grand Canonical Monte Carlo scheme can be easily extended to similar polymeric materials used in gas sensing and to other systems involving adsorption and chemical reactions steps. © 2013 AIP Publishing LLC.

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URLhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84903367211&doi=10.1063%2f1.4848697&partnerID=40&md5=ce72e515cfb1da2ce672c730826db5e7
DOI10.1063/1.4848697