Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition

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dc.creatorFelipe Silva Carvalho
dc.creatorJoão Pedro Braga
dc.creatorMaria Betânia de Freitas Marques
dc.creatorRita de Cássia de Oliveira Sebastião
dc.date.accessioned2022-05-24T20:09:03Z
dc.date.accessioned2025-09-09T01:26:04Z
dc.date.available2022-05-24T20:09:03Z
dc.date.issued2020
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.identifier.doi10.1007/s00894-020-04360-1
dc.identifier.issn0948-5023
dc.identifier.urihttps://hdl.handle.net/1843/41933
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofJournal of Molecular Modeling
dc.rightsAcesso Restrito
dc.subjectDerivada fracionária
dc.subjectCinética fracionária
dc.subjectDecomposição termal
dc.subject.otherFractional derivative
dc.subject.otherFractional kinetics
dc.subject.otherThermal decomposition
dc.titleFractional kinetics on thermal analysis: application to lumefantrine thermal decomposition
dc.typeArtigo de periódico
local.citation.epage9
local.citation.issue7
local.citation.spage1
local.citation.volume26
local.description.resumoThe fractional derivative concept to treat non-isothermal solid state thermal decomposition was employed in this work. Simulated data were compared with the exact solutions for the method validation. Calculated fractional kinetics data for four heating rates were initially considered and the Kissinger-Akahira-Sunose (KAS) method demonstrate that, although the activation energy is not retrieved, it can be useful to determine a single or multistep process. Experimental thermal decomposition data of lumefantrine heated at 5, 10 ,15, and 20 oC min- 1 were fitted for a single-step process. The kinetic parameters were retrieved for integer and fractional kinetics, considering some ideal and general models. Application of the KAS method to these data demonstrated an activation energy dependent on the conversion rate, indicating a multistep process. Five data subintervals were fitted separately using the general model with variable derivative order. It was found a process that occours with integer order derivative until α = 0.3 and fractional order for α > 0.3 with combination of simultaneous reactions, since the parameters do not correspond to any ideal model. The determined activation energies showed the same increasing behavior observed in the KAS approach. The results for multistep process presented an error 102 times smaller if compared with the best result, considering a single-step process. Therefore, the fractional kinetic model presents a powerful extension to the usual thermal data analysis.
local.publisher.countryBrasil
local.publisher.departmentFAR - DEPARTAMENTO DE ALIMENTOS
local.publisher.departmentICX - DEPARTAMENTO DE QUÍMICA
local.publisher.initialsUFMG
local.url.externahttps://link.springer.com/article/10.1007/s00894-020-04360-1

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