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

Par Conseil national de recherches du Canada

DOI	Trouver le DOI : https://doi.org/10.1016/j.procs.2011.04.127
Auteur	Rechercher : Lyubimova, O.¹; Rechercher : Liu, X.¹; Rechercher : Gusarov, S.¹; Rechercher : Kobryn, A.E.¹; Rechercher : Kovalenko, A.¹
Affiliation	Conseil national de recherches du Canada. Institut national de nanotechnologie
Format	Texte, Article
Conférence	11th International Conference on Computational Science, ICCS 2011, 1 June 2011 through 3 June 2011, Singapore
Sujet	Absolute 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
Résumé	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.
Date de publication	2011
Dans	Procedia Computer Science 4 (2011) : 1186–1192.
Langue	anglais
Publications évaluées par des pairs	Oui
Numéro NPARC	21271496
Exporter la notice	Exporter en format RIS
Signaler une correction	Signaler une correction (s'ouvre dans un nouvel onglet)
Identificateur de l’enregistrement	a7d21b4c-cbbf-4fc4-bcc2-803954848800
Enregistrement créé	2014-03-24
Enregistrement modifié	2020-04-21

Date de modification :: 2024-07-01