HATCHES — A Thermodynamic Database and Management System

Cross, J E; Ewart, F.T.

doi:10.1524/ract.1991.5253.2.421

Cited by 54 publications

(22 citation statements)

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“…For the development of the models used here, best available formation constants were taken from the literature for each of the elements modeled in this research. The WATEQ4F [Ball 1991] thermodynamic database was augmented with best available constants for the actinides as suggested by several extensive reviews [Cross 1991;Schwantes 2002;Lemire 2001;Lemire 2003;Morss 2006]. Due to the unusual reduction potentials reached during EMS, thermodynamic constants for a few key uranium and neptunium species were not available.…”

Section: Surface Complexation Modelsmentioning

confidence: 99%

UTILITY OF MECHANISTIC MODELS FOR DIRECTING ADVANCED SEPARATIONS RESEARCH & DEVELOPMENT ACTIVITIES: Electrochemically Modulated Separation Example

Schwantes¹

2009

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Executive SummaryThe objective for the work herein described was to demonstrate the utility of mechanistic computer models designed to simulate actinide behavior for use in efficiently and effectively directing advanced laboratory R&D activities associated with developing advanced separations methods.This report summarizes the development and results generated from a mechanistic model designed to simulate EMS of actinide elements, an advanced on-line separation method currently under development at Pacific Northwest National Laboratory. These model simulations compared well with experimental observations, suggesting the major chemical species and reactions controlling behavior within the system were adequately represented in the model. In addition, the model was used to simulate conditions for EMS not yet tested in the laboratory that might be suitable for pre-separation of neptunium. Despite the fact that relatively inaccurate, estimated, values for surface complexation constants were used here, these simulations illustrate the utility of mechanistic models for directing R&D activities related to advanced separations methods for the actinides. Future work needs to be done to develop more accurate constants and models for accurately simulating a wider variety of separations techniques.

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Section: Surface Complexation Modelsmentioning

confidence: 99%

UTILITY OF MECHANISTIC MODELS FOR DIRECTING ADVANCED SEPARATIONS RESEARCH & DEVELOPMENT ACTIVITIES: Electrochemically Modulated Separation Example

Schwantes¹

2009

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“…system is not in redox equilibrium. Several aqueous complexes between the oxalate ion and calcium, sodium and the proton were also introduced using the thermodynamic constants of the Harwell Hatches database (Cross and Ewart, 1991). The equilibrium constant for the Ca-oxalate precipitate was calculated from data given in Lide (1994).…”

Section: Chemical Species and Reactions: Assumptions And Simplificationsmentioning

confidence: 99%

Design of a 2-D Cementation Experiment in Porous Medium Using Numerical Simulation

Trotignon

Didot

Bildstein

et al. 2005

Oil & Gas Science and Technology - Rev. IFP

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Résumé -Dimensionnement numérique d'une expérience 2D de colmatage en milieu poreuxEn vue de contribuer à la validation et à la qualification des outils de simulation du transport réactif, une expérience de laboratoire, dans laquelle écoulement, transport par advection/dispersion et transformations physicochimiques affectant le milieu poreux sont fortement couplés, a été conçue et simulée numériquement. Différents montages expérimentaux ont été explorés et testés. La solution retenue met en jeu successivement la précipitation et la perforation d'un obstacle colmatant composé d'oxalate de calcium. Avant qu'une expérience réelle puisse être construite, ce problème est proposé à la communauté scientifique en tant que benchmark numérique. Les simulations qui en sont présentées ici ont été réalisées à l'aide du code couplé chimie-transport Hytec (CIG, École des mines, France). Abstract -Design of a 2-D Cementation Experiment in Porous Medium

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“…Chemical analysis results of the leachates were introduced in PHRQPITZ code using the database HATCHES [7], in order to calculate the thermodynamic status of such solutions; that is the saturation indexes of mineral phases.…”

Section: Determinations and Calculationsmentioning

confidence: 99%

Evaluación del comportamiento a largo plazo de hormigones en almacenamientos de residuos radiactivos de alta actividad

Hidalgo¹,

Fernández²,

Petit³

et al. 2004

Bol. Soc. Esp. Ceram. Vidr.

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The present work describes an accelerated leaching method that with a rapid process allows to develop and evaluate cements for use in a nuclear disposal, and the understanding of the long term effects. The method has been developed to study the stability of cementitious materials in contact with bentonite, to be used in high level radioactivity waste repositories. Nitric acid has been selected to simulate in an accelerated way the pH decreasing produced when concrete is in contact with groundwaters. Evaluacion del comportamiento a largo plazo de hormigones en almacenamientos de residuos radiactivos de alta actividadEl presente trabajo describe un ensayo acelerado de lixiviación, que mediante un proceso rápido, permite desarrollar y evaluar cementos para su uso en instalaciones nucleares, y la comprensión de su comportamiento a largo plazo. El método se ha desarrollado para estudiar la estabilidad de materiales de base cemento, en contacto con bentonita, que serán utilizados en almacenamientos de resíduos radiactivos de alta actividad. Como agente lixiviante se seleccionó el ácido nítrico, con objeto de simular de forma acelerada, la disminución del pH que se produce cuando el hormigón entra en contacto con aguas subterráneas.

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HATCHES — A Thermodynamic Database and Management System

Cited by 54 publications

References 0 publications

UTILITY OF MECHANISTIC MODELS FOR DIRECTING ADVANCED SEPARATIONS RESEARCH & DEVELOPMENT ACTIVITIES: Electrochemically Modulated Separation Example

UTILITY OF MECHANISTIC MODELS FOR DIRECTING ADVANCED SEPARATIONS RESEARCH & DEVELOPMENT ACTIVITIES: Electrochemically Modulated Separation Example

Design of a 2-D Cementation Experiment in Porous Medium Using Numerical Simulation

Evaluación del comportamiento a largo plazo de hormigones en almacenamientos de residuos radiactivos de alta actividad

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