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Kinetic and equilibrium adsorption parameters estimation based on a heterogeneous intraparticle diffusion model

2021Journal article Open access
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dc.contributor.authorSilva, Luís M. S.
dc.contributor.authorMuñoz-Peña, Maria J.
dc.contributor.authorDomínguez-Vargas, Joaquín R.
dc.contributor.authorGonzález, Teresa
dc.contributor.authorCuerda-Correa, Eduardo M.
dc.date.accessioned2022-03-23T15:58:14Z
dc.date.available2022-03-23T15:58:14Z
dc.date.issued2021
dc.description.abstractIn this work, a commercial resin with a well-developed internal pore structure was chosen to adsorb four parabens used as probe molecules. The main novelty was to propose and validate a phenomenological transient adsorption model based on conservation law in both phases coupled with Langmuir’s equilibrium law and Fick’s mass transfer rate law inside the pores. With such an aim, a heterogeneous three-parameter intraparticle diffusion model, IPDM, was formulated, and its numerical solution was fitted to time-dependent concentration data by minimizing the sum of squared residuals. Equilibrium constants were also predicted by fitting Langmuir isotherm to equilibrium data. A monolayer capacity of 0.81 mmol/g was calculated for the four parabens regardless of the number of carbons in the ester group. With the optimal parameters values from the IPDM fitting process, a system of ODEs comprising local sensitivity coefficients as dependent variables was solved to compute the parameters’ variance-covariance matrix and infer their ranges for a 95% marginal confidence interval. In order to test the validity of the proposed model, an attempt to crosscheck between the parameters obtained by the estimation of the equilibrium related parameter, κ, and the modified capacity parameter, and the ones obtained by fitting the Langmuir’s isotherm to equilibrium data was carried out. As far as equilibrium related parameters concern, there is a relative agreement inside the limits of the confidence range between the estimated values of the amount adsorbed in equilibrium with initial bulk solution concentration, q0, and Langmuir’s equilibrium constant, K, adjusted to kinetic and equilibrium data, independently. Additionally, the order of magnitude of pore diffusivity obtained in this work is in accordance with the one predicted by Wilke-Chang correlation and is inversely proportional to the van der Waals volume raised to the power 0.53 in close agreement with the literature.pt_PT
dc.description.sponsorshipThe authors gratefully acknowledge financial support of this research work through the Comisión Interministerial de Ciencia y Tecnología (CICYT)-CTM2013-41354-R and Fundação para a Ciência e a Tecnologia (FCT)-UIDB/04730/2020 projects.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationLuís M.S. Silva, Maria J. Mu ̃noz-Pe ̃na, Joaqu ́ın R. Dom ́ınguez-Vargas, Teresa Gonz ́alez, Eduardo M. Cuerda-Correa, Kinetic and equilibrium adsorption parameters estima- tion based on a heterogeneous intraparticle diffusion model, Surfaces and Interfaces (2020), doi: https://doi.org/10.1016/j.surfin.2020.100791pt_PT
dc.identifier.doi10.1016/j.surfin.2020.100791pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.22/20292
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relationCTM2013-41354-Rpt_PT
dc.relationCenter for Innovation in Industrial Engineering and Technology
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S2468023020307835pt_PT
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/pt_PT
dc.subjectParabens adsorptionpt_PT
dc.subjectIntraparticle diffusion modelpt_PT
dc.subjectPartial differential equationpt_PT
dc.subjectMethod of linespt_PT
dc.subjectParameter estimationpt_PT
dc.subjectSensitivity analysispt_PT
dc.titleKinetic and equilibrium adsorption parameters estimation based on a heterogeneous intraparticle diffusion modelpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCenter for Innovation in Industrial Engineering and Technology
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04730%2F2020/PT
oaire.citation.startPage100791pt_PT
oaire.citation.titleSurfaces and Interfacespt_PT
oaire.citation.volume22pt_PT
oaire.fundingStream6817 - DCRRNI ID
person.familyNameM. S. Silva
person.givenNameLuís
person.identifier748097
person.identifier.ciencia-id6615-8FBB-997C
person.identifier.orcid0000-0001-9838-9541
person.identifier.ridABE-6039-2020
person.identifier.scopus-author-id57191091917
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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relation.isAuthorOfPublication.latestForDiscovery4cb7e99f-6c71-4d76-9c9e-27c756ce1c56
relation.isProjectOfPublicationcdbfce2f-6ff0-4d59-a7c6-96c99d52a570
relation.isProjectOfPublication.latestForDiscoverycdbfce2f-6ff0-4d59-a7c6-96c99d52a570

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