Evaluation of uncertainties in solid-aqueous-gas chemical equilibrium calculations

Autor(es)

Novoselov, Alexey A. ^[1] ; Popov, Serguei ^[2] ; de Souza Filho, Carlos Roberto ^[1]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, UNICAMP, Inst Geosci, BR-13083970 Campinas, SP - Brazil

^[2] Univ Estadual Campinas, UNICAMP, Inst Math Stat & Sci Computat, Dept Stat, BR-13083859 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Computers & Geosciences; v. 79, p. 118-128, JUN 2015.
• Citações Web of Science: 1

Resumo

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. (AU)

• Processo FAPESP: 11/12682-3 - Quantifying the constraints on the environment of early earth: the Cradle for emerging life on a Young planet
• Beneficiário: Alexey Novoselov
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado