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

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.
Authors:
;  [1] ;  [2] ;  [3] ;  [4] ;  [1] ;  [4]
  1. Modeling Lab for Nanostructure and Catalysis, Dipartimento di Chimica e Biologia and NANOMATES, University of Salerno, 84084, via Ponte don Melillo, Fisciano Salerno (Italy)
  2. ENEA Casaccia Research Center, Via Anguillarese 301, 00123 Rome (Italy)
  3. STMicroelectronics, Via Remo de Feo, 1 80022 Arzano, Naples (Italy)
  4. (Italy)
Publication Date:
OSTI Identifier:
22253240
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 24; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CHEMICAL REACTIONS; DOPED MATERIALS; INCLUSIONS; INTERACTIONS; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; RELAXATION; SOLUBILITY