Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/242059
Type: Artigo de periódico
Title: Evaluation Of Uncertainties In Solid-aqueous-gas Chemical Equilibrium Calculations
Author: Novoselov
Alexey A.; Popov
Serguei; de Souza Filho
Carlos Roberto
Abstract: Thermodynamic 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.
Subject: Molal Thermodynamic Properties
High-pressures
Transport-properties
Petrological Interest
Temperatures
1000-degrees-c
State
Complexes
Equation
Phases
Country: OXFORD
Editor: PERGAMON-ELSEVIER SCIENCE LTD
Rights: embargo
Identifier DOI: 10.1016/j.cageo.2015.03.012
Address: http://www.sciencedirect.com/science/article/pii/S0098300415000692
Date Issue: 2015
Appears in Collections:Unicamp - Artigos e Outros Documentos

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