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Solvation structure and gelation ability of polyelectrolytes: Predictions by quantum chemistry methods and integral equation theory of molecular liquids

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1016/j.procs.2011.04.127
AuthorSearch for: 1; Search for: 1; Search for: 1; Search for: 1; Search for: 1
Affiliation
  1. National Research Council of Canada. National Institute for Nanotechnology
FormatText, Article
Conference11th International Conference on Computational Science, ICCS 2011, 1 June 2011 through 3 June 2011, Singapore
SubjectAbsolute values; COSMO model; Counterions; DFT; Excess chemical potentials; Gel formation; Infinite dilution; Integral-equation theory; Interaction energies; Molecular liquids; Polymer chains; RISM; Solvation free energies; Solvation structure; Acetonitrile; Chlorine; Chlorine compounds; Coagulation; Computational chemistry; Density functional theory; Functional polymers; Gelation; Gels; Iodine; Ions; Liquids; Methanol; Oligomers; Polyelectrolytes; Quantum chemistry; Quantum theory; Solvation; Integral equations
Abstract
Solvation structure and gelation ability of novel oligomeric electrolyte poly(pyridinium-1,4-diyliminocarbonyl-1,4-phenylenemethylene chloride) (1·Cl) as well as its derivatives 1·X obtained by counterion substitution: X - = BF 4 -, PF 6 -, TFSA -, I -, SCN -, DCA -, ClO 4 -, SO 3CF 3 - have been studied by quantum chemistry methods and integral equation theory of molecular liquids. The interaction energy, ΔEtot, between the counterions and polymer chains has been estimated in the frame of density functional theory and COSMO model. The calculations show that ΔEtot for gel forming polyelectrolytes has rather high values. For cases when gel formation is not observed experimentally, calculated ΔEtot have generally lower values. The excess chemical potential of ions (xμion) in water, methanol, dimethylsulfoxide and acetonitrile at infinite dilution has been estimated by means of the integral equation theory of molecular liquids, 1D-RISM-KH. According to the xμion values obtained, the higher gelation ability is observed for 1·X in which counterions X - have the higher absolute values of the solvation free energies. The threedimensional solvation structure of 1·Cl in aqueous solution has been analyzed by means of 3D-RISM-KH approach. © 2011 Published by Elsevier Ltd.
Publication date
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  • Procedia Computer Science 4 (2011): 1186–1192.
LanguageEnglish
Peer reviewedYes
NPARC number21271496
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