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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
Novoselov, Alexey A. [1] ; Popov, Serguei [2] ; de Souza Filho, Carlos Roberto [1]
Total Authors: 3
Affiliation:
[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
Total Affiliations: 2
Document type: Journal article
Source: Computers & Geosciences; v. 79, p. 118-128, JUN 2015.
Web of Science Citations: 1
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. (AU)

FAPESP's process: 11/12682-3 - Quantifying the constraints on the environment of early earth: the cradle for emerging life on a young planet
Grantee:Alexey Novoselov
Support Opportunities: Scholarships in Brazil - Post-Doctoral