Modelling proton and metal binding to humic substances with the NICA-EPN model

Autores
Montenegro, Andrea Constanza; Orsetti, Silvia; Molina, Fernando Víctor
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The mathematical modelling of metal cation–natural organic matter interactions is a fundamental tool in predicting the state and fate of pollutants in the environment. In this work, the binding of protons and metal cations to humic substances is modelled applying the Elastic Polyelectrolyte Network (EPN) electrostatic model with the Non-Ideal Competitive Adsorption (NICA) isotherm as the intrinsic part (NICA–EPN model). Literature data of proton and metal binding to humic substances at different pH and ionic strength values are analysed, discussing in depth the model predictions. The NICA–EPN model is found to describe well these phenomena. The electrostatic contribution to the Gibbs free energy of adsorbate–humic interaction in the EPN model is lower than that predicted by the Donnan phase model; the intrinsic mean binding constants for protons and metal cations are generally higher, closer to independent estimations and to the range of acid–base and complexation equilibrium values for common carboxylic acids. The results for metal cations are consistent with recent literature findings. The model predicts shrinking of the humic particles with increased metal binding, as a consequence of net charge decrease.
Fil: Montenegro, Andrea Constanza. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Orsetti, Silvia. Universität Tübingen; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Molina, Fernando Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Materia
Humic Substances
Trace Metals
Complexation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/31563
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/31563
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Modelling proton and metal binding to humic substances with the NICA-EPN modelMontenegro, Andrea ConstanzaOrsetti, SilviaMolina, Fernando VíctorHumic SubstancesTrace MetalsComplexationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The mathematical modelling of metal cation–natural organic matter interactions is a fundamental tool in predicting the state and fate of pollutants in the environment. In this work, the binding of protons and metal cations to humic substances is modelled applying the Elastic Polyelectrolyte Network (EPN) electrostatic model with the Non-Ideal Competitive Adsorption (NICA) isotherm as the intrinsic part (NICA–EPN model). Literature data of proton and metal binding to humic substances at different pH and ionic strength values are analysed, discussing in depth the model predictions. The NICA–EPN model is found to describe well these phenomena. The electrostatic contribution to the Gibbs free energy of adsorbate–humic interaction in the EPN model is lower than that predicted by the Donnan phase model; the intrinsic mean binding constants for protons and metal cations are generally higher, closer to independent estimations and to the range of acid–base and complexation equilibrium values for common carboxylic acids. The results for metal cations are consistent with recent literature findings. The model predicts shrinking of the humic particles with increased metal binding, as a consequence of net charge decrease.Fil: Montenegro, Andrea Constanza. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Orsetti, Silvia. Universität Tübingen; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Molina, Fernando Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaCsiro Publishing2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/zipapplication/pdfhttp://hdl.handle.net/11336/31563Orsetti, Silvia; Montenegro, Andrea Constanza; Molina, Fernando Víctor; Modelling proton and metal binding to humic substances with the NICA-EPN model; Csiro Publishing; Environmental Chemistry; 11; 3; 6-2014; 318-3321448-2517CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.publish.csiro.au/en/EN13214info:eu-repo/semantics/altIdentifier/doi/10.1071/EN13214info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:45:57Zoai:ri.conicet.gov.ar:11336/31563instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:45:57.983CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Modelling proton and metal binding to humic substances with the NICA-EPN model
title Modelling proton and metal binding to humic substances with the NICA-EPN model
spellingShingle Modelling proton and metal binding to humic substances with the NICA-EPN model
Montenegro, Andrea Constanza
Humic Substances
Trace Metals
Complexation
title_short Modelling proton and metal binding to humic substances with the NICA-EPN model
title_full Modelling proton and metal binding to humic substances with the NICA-EPN model
title_fullStr Modelling proton and metal binding to humic substances with the NICA-EPN model
title_full_unstemmed Modelling proton and metal binding to humic substances with the NICA-EPN model
title_sort Modelling proton and metal binding to humic substances with the NICA-EPN model
dc.creator.none.fl_str_mv Montenegro, Andrea Constanza
Orsetti, Silvia
Molina, Fernando Víctor
author Montenegro, Andrea Constanza
author_facet Montenegro, Andrea Constanza
Orsetti, Silvia
Molina, Fernando Víctor
author_role author
author2 Orsetti, Silvia
Molina, Fernando Víctor
author2_role author
author
dc.subject.none.fl_str_mv Humic Substances
Trace Metals
Complexation
topic Humic Substances
Trace Metals
Complexation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The mathematical modelling of metal cation–natural organic matter interactions is a fundamental tool in predicting the state and fate of pollutants in the environment. In this work, the binding of protons and metal cations to humic substances is modelled applying the Elastic Polyelectrolyte Network (EPN) electrostatic model with the Non-Ideal Competitive Adsorption (NICA) isotherm as the intrinsic part (NICA–EPN model). Literature data of proton and metal binding to humic substances at different pH and ionic strength values are analysed, discussing in depth the model predictions. The NICA–EPN model is found to describe well these phenomena. The electrostatic contribution to the Gibbs free energy of adsorbate–humic interaction in the EPN model is lower than that predicted by the Donnan phase model; the intrinsic mean binding constants for protons and metal cations are generally higher, closer to independent estimations and to the range of acid–base and complexation equilibrium values for common carboxylic acids. The results for metal cations are consistent with recent literature findings. The model predicts shrinking of the humic particles with increased metal binding, as a consequence of net charge decrease.
Fil: Montenegro, Andrea Constanza. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Orsetti, Silvia. Universität Tübingen; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Molina, Fernando Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
description The mathematical modelling of metal cation–natural organic matter interactions is a fundamental tool in predicting the state and fate of pollutants in the environment. In this work, the binding of protons and metal cations to humic substances is modelled applying the Elastic Polyelectrolyte Network (EPN) electrostatic model with the Non-Ideal Competitive Adsorption (NICA) isotherm as the intrinsic part (NICA–EPN model). Literature data of proton and metal binding to humic substances at different pH and ionic strength values are analysed, discussing in depth the model predictions. The NICA–EPN model is found to describe well these phenomena. The electrostatic contribution to the Gibbs free energy of adsorbate–humic interaction in the EPN model is lower than that predicted by the Donnan phase model; the intrinsic mean binding constants for protons and metal cations are generally higher, closer to independent estimations and to the range of acid–base and complexation equilibrium values for common carboxylic acids. The results for metal cations are consistent with recent literature findings. The model predicts shrinking of the humic particles with increased metal binding, as a consequence of net charge decrease.
publishDate 2014
dc.date.none.fl_str_mv 2014-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/31563
Orsetti, Silvia; Montenegro, Andrea Constanza; Molina, Fernando Víctor; Modelling proton and metal binding to humic substances with the NICA-EPN model; Csiro Publishing; Environmental Chemistry; 11; 3; 6-2014; 318-332
1448-2517
CONICET Digital
CONICET
url http://hdl.handle.net/11336/31563
identifier_str_mv Orsetti, Silvia; Montenegro, Andrea Constanza; Molina, Fernando Víctor; Modelling proton and metal binding to humic substances with the NICA-EPN model; Csiro Publishing; Environmental Chemistry; 11; 3; 6-2014; 318-332
1448-2517
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.publish.csiro.au/en/EN13214
info:eu-repo/semantics/altIdentifier/doi/10.1071/EN13214
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/zip
application/pdf
dc.publisher.none.fl_str_mv Csiro Publishing
publisher.none.fl_str_mv Csiro Publishing
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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