Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.

Moffat, Harry K.; Jové-Colón, Carlos F.

doi:10.2172/970260

Cited by 11 publications

(17 citation statements)

References 63 publications

(110 reference statements)

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“…Both these documents include extensive literature reviews of some of the data available for uranium separations from fission products. The current approach makes use of a Gibbs energy minimization (GEM) method to compute chemical equilibria for a multiphase multicomponent system using the open-source object-oriented Cantera * (http://code.google.com/p/cantera/ ) code suite for constitutive modeling [Moffat and Jove-Colon, 2009]. …”

Section: Thermodynamic Modelingmentioning

confidence: 99%

Multiscale models of nuclear waste reprocessing : from the mesoscale to the plant-scale.

Rao¹,

Brotherton²,

Domino³

et al. 2012

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Nuclear waste reprocessing and nonproliferation models are needed to support the renaissance in nuclear energy. This report summarizes an LDRD project to develop predictive capabilities to aid the next-generation nuclear fuel reprocessing, in SIERRA Mechanics, Sandia's high performance computing multiphysics code suite and Cantera, an open source software product for thermodynamics and kinetic modeling.Much of the focus of the project has been to develop a moving conformal decomposition finite element method (CDFEM) method applicable to mass transport at the water/oil droplet interface that occurs in the turbulent emulsion of droplets within the contactor. Contactor-scale models were developed using SIERRA Mechanics turbulence modeling capability. Unit operations occur at the column-scale where many contactors are connected in series. Population balance models 4 were developed to investigate placements and coupling of contactors at this scale. Thermodynamics models of the separation were developed in Cantera to allow for the prediction of distribution coefficients for various concentrations of surfactant and acid. Droplet-scale modeling was conducted in a microfluidic device and for verification of the algorithm. Extensive validation and discovery experiments were performed at the droplet and contactor-scales for both fluid dynamics and mass transport. 5 AcknowledgmentsThe authors would like to thank our mission specialist Veena Tikare for helping us develop the project, our reprocessing material balance expert Ben Cipiti for explaining the details of the reprocessing plant., Roger Pawlowski and Rich Schiek helped with the idea of a scalable network model, but were unable to continue with the project, though were very helpful in the first year of the work. We believe this type of work should be continued at Sandia. Paul Galambos and John Pflug supported our microfluidic experiments. Reviewers Randy Schunk and Lisa Mondy provided helpful feedback. Randy Schunk also helped with our droplet-scale modeling in a moving reference frame. The Aria Product Owners past and present, Amalia Black, Sheldon Tieszen, and Kim Mish, have been invaluable for keeping the project going despite the many other directions of Sierra Mechanics. We would like to thank the "Enabling Predictive Simulations" investment area of the LDRD program for funding this work. We would like to express our gratitude to the LDRD office for the extension given for receiving the final report due to the illness of the PI.6

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Section: Thermodynamic Modelingmentioning

confidence: 99%

Multiscale models of nuclear waste reprocessing : from the mesoscale to the plant-scale.

Rao¹,

Brotherton²,

Domino³

et al. 2012

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“…Figure 3.4-1 depicts the solubility of calcite as a function of NaCl concentration for a mole fraction of XCO 2(g) of 0.0091 at 298.15 K ( Moffat and Jove Colon 2009). The calculation of activity coefficients for neutral CO 2(aq) aqueous species was computed using the Pitzer model implemented in Cantera from parameter data retrieved from Corti et al (1990) and described in Mariner (2007).…”

Section: Solubility Of Calcite In Brine Via Gibbs Energy Minimizationmentioning

confidence: 99%

“…(6.1), a required set of volumetric Pitzer parameters for a given electrolyte need to be specified. Such implementation is feasible given the flexibility in Cantera thermodynamic class objects to incorporate these changes (see Moffat and Colon (2009)) for a description of such implementation).…”

Section: Equation Of Statementioning

confidence: 99%

“…The results of this approach were checked by comparing values for volumes obtained from solving the R-K cubic equation (using Mathematica The solubility of CO 2 in the aqueous phase was computed using the EoS native to Cantera for pure phase CO 2 and H 2 O, and the Pitzer model parameters for CO 2(aq) neutral species from Corti et al (1990) and Mariner (2007). The Pitzer model parameters for activity coefficients of CO 2(aq) neutral species have been tested for natural brine cases (Mariner 2007) and problems involving carbonate equilibria for a wide range of pressures of temperatures (Corti, Depablo et al 1990;Mariner 2007; Moffat and Jove Colon 2009). The model as implemented also makes use of the Cantera solver (VCS) to compute chemical equilibrium speciation in the aqueous phase (Moffat and Jove Colon 2009).…”

Section: Model Descriptionmentioning

confidence: 99%

“…Sierra/Aria (symbols) and published results in Kindred and Celia (1989) Figure 3.4-1. Plot of calcite solubility as a function of NaCl concentration at 298 K and PCO 2 fixed at 0.92 kPa (experimental) or at the equivalent XCO 2 of 0.0091 after Moffat and Jove Colon (2009). The solid line connecting the data points of Wolf, Breitkopf et al (1989) Comparison of the time history of subsidence due to production in a porous layer, under two levels of geomechanics/flow coupling, with the solution of Dean et al (2003).…”

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Computational thermal, chemical, fluid, and solid mechanics for geosystems management.

Davison¹,

Alger²,

Turner³

et al. 2011

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This document summarizes research performed under the SNL LDRD entitled -Computational Mechanics for Geosystems Management to Support the Energy and Natural Resources Mission.‖ The main accomplishment was development of a foundational SNL capability for computational thermal, chemical, fluid, and solid mechanics analysis of geosystems. The code was developed within the SNL Sierra software system. This report summarizes the capabilities of the simulation code and the supporting research and development conducted under this LDRD. 4

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Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data

Wolery

Colón

2017

Geochimica et Cosmochimica Acta

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Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.

Cited by 11 publications

References 63 publications

Multiscale models of nuclear waste reprocessing : from the mesoscale to the plant-scale.

Multiscale models of nuclear waste reprocessing : from the mesoscale to the plant-scale.

Computational thermal, chemical, fluid, and solid mechanics for geosystems management.

Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data

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