Evaluation Of Uncertainties In Solid-aqueous-gas Chemical Equilibrium Calculations

dc.creatorNovoselov
dc.creatorAlexey A.; Popov
dc.creatorSerguei; de Souza Filho
dc.creatorCarlos Roberto
dc.date2015-JUN
dc.date2016-06-07T13:16:20Z
dc.date2016-06-07T13:16:20Z
dc.date.accessioned2018-03-29T01:36:57Z
dc.date.available2018-03-29T01:36:57Z
dc.identifier
dc.identifierEvaluation Of Uncertainties In Solid-aqueous-gas Chemical Equilibrium Calculations. Pergamon-elsevier Science Ltd, v. 79, p. 118-128 JUN-2015.
dc.identifier0098-3004
dc.identifierWOS:000354230100011
dc.identifier10.1016/j.cageo.2015.03.012
dc.identifierhttp://www.sciencedirect.com/science/article/pii/S0098300415000692
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/242059
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1305757
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionThermodynamic calculations are traditionally carried out under the assumption of specified input parameters. Errors associated to the results are not often estimated. Here, we propose a novel algorithm that propagates the uncertainty intervals on thermodynamic constants to the uncertainty in chemical equilibrium compositions. The computing uses a dataset of uncertainties on thermodynamic parameters for minerals, solution species and gases consistent with the SUPCRT92 database. Also the algorithm of nonlinear optimization is thoroughly described and realized on a base of the CRONO software. This code can be incorporated into reactive mass transport models as a core for calculating equilibrium compositions. The performance of the algorithm is tested in an experimental system involving Mont Tern's Opalinus Clay interacting with pore water. Its effectiveness is also evaluated against Monte Carlo simulations and Latin Hypercube sampling. (C) 2015 Elsevier Ltd. All rights reserved.
dc.description79
dc.description
dc.description
dc.description118
dc.description128
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAPESP [2011/12682-3]
dc.descriptionCNPq [164939/2014-8]
dc.description
dc.description
dc.description
dc.languageen
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.publisher
dc.publisherOXFORD
dc.relationCOMPUTERS & GEOSCIENCES
dc.rightsembargo
dc.sourceWOS
dc.subjectMolal Thermodynamic Properties
dc.subjectHigh-pressures
dc.subjectTransport-properties
dc.subjectPetrological Interest
dc.subjectTemperatures
dc.subject1000-degrees-c
dc.subjectState
dc.subjectComplexes
dc.subjectEquation
dc.subjectPhases
dc.titleEvaluation Of Uncertainties In Solid-aqueous-gas Chemical Equilibrium Calculations
dc.typeArtículos de revistas


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