Modeling of vapor–liquid–solid equilibrium in gas–aqueous electrolyte systems

Thomsen, Kaj; Rasmussen, Peter

doi:10.1016/s0009-2509(99)00019-6

Cited by 245 publications

(202 citation statements)

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“…AIM2 and GFEMN use the iterative Gibbs free energy minimization method to solve equilibrium problems for NH + 4 /Na + /NO − 3 /SO −2 4 /Cl − systems. UHAERO uses the Gibbs free energy minimization method (using a primaldual method, coupled to a Newton iteration method) and offers a choice of the Pitzer, Simonson, Clegg (PSC) mole fraction-based model (Pitzer and Simonson, 1986; or the ExUNIQUAC model (Thomsen and Rasmussen, 1999) for the activity coefficient calculations. These models treat either the ammonium -nitrate -sulfate system or the ammonium -sodium -nitrate -chloride -sulfate system.…”

Section: Throughmentioning

confidence: 99%

ISORROPIA II: a computationally efficient thermodynamic equilibrium model for K+–Ca2+–Mg2+–NH4+–Na+–SO42−–NO3−–Cl<

2007

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Abstract. This study presents ISORROPIA II, a thermodynamic equilibrium model for the K+–Ca2+–Mg2+–NH4+–Na+–SO42−–NO3−–Cl−–H2O aerosol system. A comprehensive evaluation of its performance is conducted against water uptake measurements for laboratory aerosol and predictions of the SCAPE2 thermodynamic module over a wide range of atmospherically relevant conditions. The two models agree well, to within 13% for aerosol water content and total PM mass, 16% for aerosol nitrate and 6% for aerosol chloride and ammonium. Largest discrepancies were found under conditions of low RH, primarily from differences in the treatment of water uptake and solid state composition. In terms of computational speed, ISORROPIA II was more than an order of magnitude faster than SCAPE2, with robust and rapid convergence under all conditions. The addition of crustal species does not slow down the thermodynamic calculations (compared to the older ISORROPIA code) because of optimizations in the activity coefficient calculation algorithm. Based on its computational rigor and performance, ISORROPIA II appears to be a highly attractive alternative for use in large scale air quality and atmospheric transport models.

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Section: Throughmentioning

confidence: 99%

ISORROPIA II: a computationally efficient thermodynamic equilibrium model for K+–Ca2+–Mg2+–NH4+–Na+–SO42−–NO3−–Cl<

2007

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“…The partial differential equations (PDE) describing the spatial and temporal variation of state variables are coupled with algebraic equations for mass and hydraulic properties (Rocha et al 1993(Rocha et al , 1996, mass and heat transfer fluxes, and the extended UNIQUAC thermodynamic model (Thomsen & Rasmussen, 1999). The PDEs are discretized in the axial domain using the finite differences method.…”

Section: The Dynamic Co 2 Capture Modelmentioning

confidence: 99%

Dynamic simulation and analysis of a pilot-scale CO2 post-combustion capture unit using piperazine and MEA

Gáspár¹,

Ricardez‐Sandoval

Jørgensen³

et al. 2016

IFAC-PapersOnLine

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Post-combustion capture is a promising technology for developing CO 2 neutral power plants. However, to make it economically and technically feasible, capture plants must follow the fast and large load changes of the power plants without decreasing the overall performance of the plant. Dynamic modeling and simulation is therefore needed to evaluate the performance of this plant under critical operation.In this work, we evaluate the transient response of an absorber and a desorber for step changes of key process parameters, e.g. flue gas flow and composition, lean and rich CO 2 loading, etc. We show the results for the baseline 30 wt% MEA and the low energy piperazine (PZ) solutions. This analysis reveals that the absorber reaches steady-state faster using MEA compared to PZ. This is related to the shift of the mass transfer zone due to changes in temperature. The transient operation in the regeneration unit is somewhat similar while using both solvents: an initial fast decrease of the lean loading is followed by a slow transient period as the system approaches steady-state conditions. We show the presence of inverse response in the stripper column when the rich loading decreases or the feed's temperature reduces using PZ solvent. Thus, we demonstrate that the dynamics of the MEA system cannot be extrapolated to other solvents.

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“…The UNIQUAC thermodynamic model (Abrams and Prausnitz, 1974) (Thomsen, 1999) was implemented and the freezing point depression was estimated with the method developed by Ge and Wang (2009).…”

Section: The Activity Coefficient Modelmentioning

confidence: 99%

Binary and ternary VLE of the 2-(diethylamino)-ethanol (DEEA)/3-(methylamino)-propylamine (MAPA)/water system

Hartono

Saleem

Arshad

et al. 2013

Chemical Engineering Science

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Modeling of vapor–liquid–solid equilibrium in gas–aqueous electrolyte systems

Cited by 245 publications

References 0 publications

ISORROPIA II: a computationally efficient thermodynamic equilibrium model for K<sup>+</sup>–Ca<sup>2+</sup>–Mg<sup>2+</sup>–NH<sub>4</sub><sup>+</sup>–Na<sup>+</sup>–SO<sub>4</sub><sup>2−</sup>–NO<sub>3</sub><sup>−</sup>–Cl<

ISORROPIA II: a computationally efficient thermodynamic equilibrium model for K<sup>+</sup>–Ca<sup>2+</sup>–Mg<sup>2+</sup>–NH<sub>4</sub><sup>+</sup>–Na<sup>+</sup>–SO<sub>4</sub><sup>2−</sup>–NO<sub>3</sub><sup>−</sup>–Cl<

Dynamic simulation and analysis of a pilot-scale CO2 post-combustion capture unit using piperazine and MEA

Binary and ternary VLE of the 2-(diethylamino)-ethanol (DEEA)/3-(methylamino)-propylamine (MAPA)/water system

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