Coil to extended coil transition in polygalacturonic acid: Conductometric titration and monte carlo simulations

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dc.contributor.authorFossey, Marcelo Andrés [UNESP]
dc.contributor.authorSantos, Cecilia Cristina Marques dos
dc.contributor.authorChahine, Jorge [UNESP]
dc.contributor.authorRuggiero Neto, João
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionLaboratório de Bromatologia
dc.date.accessioned2014-05-27T11:20:13Z
dc.date.available2014-05-27T11:20:13Z
dc.date.issued2000-12-28
dc.description.abstractThe conformational transition from coil to extended coil for polygalacturonic acid has been studied by conductometric titrations and Monte Carlo simulations. The results of conductometric titrations at different polymer concentrations have been analyzed using the model proposed by Manning,1 which describes the conductivity of polyelectrolitic solutions. This experimental approach provides the transport factor and the average distance between charged groups at different degrees of ionization (α). The mean distances between charged groups have been compared with the values obtained by Monte Carlo simulations. In these simulations the polymer chain is modeled as a self-avoiding random walk in a cubic lattice. The monomers interact through the unscreened Coulombic potential. The ratio between the end-to-end distance and the number of ionized beads provides the average distance between charged monomers. The experimental and theoretical values are in good agreement for the whole range of ionization degrees accessed by conductometric titrations. These results suggest that the electrostatic interactions seem to be the major contribution for the coil to extended coil conformational change. The small deviations for α ≤ 0.5 suggests that the stiffness of the chain, associated with local interactions, becomes increasingly significant as the fraction of charged groups is decreased. © 2000 American Chemical Society.en
dc.description.affiliationDepartamento de Fisica Institute de Biociências Letras e Ciências Exatas UNESP, 15054-000-Sao Jose do Rio Preto, SP
dc.description.affiliationInstitute Adolfo Lutz Laboratório de Bromatologia, 15060-020-Sao Jose do Rio Preto, SP
dc.description.affiliationUnespDepartamento de Fisica Institute de Biociências Letras e Ciências Exatas UNESP, 15054-000-Sao Jose do Rio Preto, SP
dc.format.extent12174-12178
dc.identifierhttp://dx.doi.org/10.1021/jp001995a
dc.identifier.citationJournal of Physical Chemistry B, v. 104, n. 51, p. 12174-12178, 2000.
dc.identifier.doi10.1021/jp001995a
dc.identifier.issn1520-6106
dc.identifier.issn1089-5647
dc.identifier.lattes1518826294347383
dc.identifier.lattes4101562077663619
dc.identifier.scopus2-s2.0-0343431437
dc.identifier.urihttp://hdl.handle.net/11449/66411
dc.identifier.wosWOS:000166161500014
dc.language.isoeng
dc.relation.ispartofJournal of Physical Chemistry B
dc.relation.ispartofjcr3.146
dc.relation.ispartofsjr1,331
dc.rights.accessRightsAcesso restrito
dc.sourceScopus
dc.titleCoil to extended coil transition in polygalacturonic acid: Conductometric titration and monte carlo simulationsen
dc.typeArtigo
dcterms.licensehttp://pubs.acs.org/paragonplus/copyright/jpa_form_a.pdf
unesp.author.lattes1518826294347383
unesp.author.lattes4101562077663619
unesp.author.orcid0000-0002-2012-388X[1]
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Biociências Letras e Ciências Exatas, São José do Rio Pretopt

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