Modified LIQUAC and Modified LIFACA Further Development of Electrolyte Models for the Reliable Prediction of Phase Equilibria with Strong Electrolytes

Kiepe, Jörn; Noll, and Oliver; Gmehling, Jürgen

doi:10.1021/ie0510122

Cited by 56 publications

(79 citation statements)

References 26 publications

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“…In order to treat various aerosol constituents, additional parameters were included from the mod. LIFAC approach of Kiepe et al (2006), which can be rewritten in the AIOMFAC formalism (see Appendix A) and incorporated without new parameter fitting. A compilation of the SpactMod parameters is given in Tables A1-A6.…”

Section: Spaccim's Activity Coefficient Modulementioning

confidence: 99%

“…Contrarily, interaction parameters were not evenly available for overall systems of current interest, i.e., to treat the organic compounds and ions involved in multiphase mechanisms such as CAPRAM. Hence, in this study, the ion ↔ ion and organic main group ↔ ion interaction parameter database is extended by incorporating parameters of the modified LIFAC approach of Kiepe et al (2006). The complete procedure of the extension of model interaction parameters is explained in Appendix A.…”

Section: The Middle-range Contributionmentioning

confidence: 99%

“…As shown in Fig. 4, the interactions of the ions Mg 2+ , Ca 2+ , F − , I − , OH − , NO − 2 , CO − 3 and CH 3 COO − are implemented from Kiepe et al (2006). Due to the increasing interest in remaining ions included in the CAPRAM multiphase mechanism (e.g., Fe 2+ , succinate, and malonate), the activity coefficients are computed while prescribing the corresponding interaction parameters as zero.…”

Section: The Short-range Contributionmentioning

confidence: 99%

“…The investigations summarized here were aimed (Clegg et al, 1998b), mod. LIFAC (Kiepe et al, 2006), Ming and Russell (Ming and Russell, 2002) and SpactMod at 298 K for the salt NaCl + NH 4 NO 3 at a molar salt mixing ratio of (3 : 1). Note that SpactMod reproduces the results of AIOMFAC (Zuend et al, 2008) due to the same parameters applied.…”

Section: Evaluation Of the Activity Coefficient Modulementioning

confidence: 99%

“…In order to validate the model performance and the capability, the model results were compared with available measurements and other activity coefficient models such as mod. LIFAC (Kiepe et al, 2006), E-AIM (Clegg et al, 1998b, a), and AIOMFAC (Zuend et al, 2008). Furthermore, Sect.…”

Section: Introductionmentioning

confidence: 96%

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Treatment of non-ideality in the SPACCIM multiphase model – Part 1: Model development

et al. 2016

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Abstract. Ambient tropospheric deliquesced particles generally comprise a complex mixture of electrolytes, organic compounds, and water. Dynamic modeling of physical and chemical processes in this complex matrix is challenging. Thus, up-to-date multiphase chemistry models generally do not consider non-ideal solution effects. Therefore, the present study was aimed at presenting further development of the SPACCIM (Spectral Aerosol Cloud Chemistry Interaction Model) through treatment of solution non-ideality, which has not been considered before. The present paper firstly describes the model developments including (i) the implementation of solution non-ideality in aqueous-phase reaction kinetics in the SPACCIM framework, (ii) the advancements in the coupling scheme of microphysics and multiphase chemistry and (iii) the required adjustments of the numerical schemes, especially in the sparse linear solver and the calculation of the Jacobian. Secondly, results of sensitivity investigations are outlined, aiming at the evaluation of different activity coefficient modules and the examination of the contributions of different intermolecular forces to the overall activity coefficients. Finally, first results obtained with the new model framework are presented.The SPACCIM parcel model was developed and, so far, applied for the description of aerosol-cloud interactions. To advance SPACCIM also for modeling physical and chemical processes in deliquesced particles, the solution non-ideality has to be taken into account by utilizing activities in reaction terms instead of aqueous concentrations. The main goal of the extended approach was to provide appropriate activity coefficients for solved species. Therefore, an activity coefficient module was incorporated into the kinetic model framework of SPACCIM. Based on an intercomparison of different activity coefficient models and the comparison with experimental data, the AIOMFAC approach was implemented and extended by additional interaction parameters from the literature for mixed organic-inorganic systems. Moreover, the performance and the capability of the applied activity coefficient module were evaluated by means of water activity measurements, literature data and results of other activity coefficient models. Comprehensive comparison studies showed that the SpactMod (SPACCIM activity coefficient module) is valuable for predicting the thermodynamic behavior of complex mixtures of multicomponent atmospheric aerosol particles. First simulations with a detailed chemical mechanism have demonstrated the applicability of SPACCIM-SpactMod. The simulations indicate that the treatment of solution non-ideality might be needed for modeling multiphase chemistry processes in deliquesced particles. The modeled activity coefficients imply that chemical reaction fluxes of chemical processes in deliquesced particles can be both decreased and increased depending on the particular species involved in the reactions. For key ions, activity coefficients on the order of 0.1-0.8 and a strong dependenc...

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Section: Spaccim's Activity Coefficient Modulementioning

confidence: 99%

Section: The Middle-range Contributionmentioning

confidence: 99%

Section: The Short-range Contributionmentioning

confidence: 99%

Section: Evaluation Of the Activity Coefficient Modulementioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

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Treatment of non-ideality in the SPACCIM multiphase model – Part 1: Model development

et al. 2016

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Models for Electrolyte Systems

Kontogeorgis

Folas

2009

Thermodynamic Models for Industrial Applications

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Mixtures containing strong electrolytes, e.g. salts, or systems with weak electrolytes, e.g. acid gases, are present in many applications and therefore electrolyte thermodynamics is of importance in many contexts and diverse fields such as:. CO 2 and H 2 S removal by absorption using aqueous solutions of alkanolamines and ammonia. . Novel solvents such as ionic liquids. . Pharmaceuticals, amino acids, proteins and other applications in biotechnology. . Corrosion in wet gas pipelines. . Scale formation in oil production and in heat exchangers. . Production of fertilizers using ion exchange and salts.Despite its importance and even the fact that certain aspects are somewhat controversial (e.g. discussion about standard states, measurements of single ion activity coefficients, Lewis-Randal vs. McMillan-Mayer framework), relatively less attention has been given to modeling electrolyte mixtures compared to nonelectrolyte thermodynamics.A review of electrolyte thermodynamics has been presented by Loehe and Donohue 1 , covering theories and models in the period 1985-1997. Prausnitz et al. 2 discussed the fundamentals of electrolyte thermodynamics as well as local composition models also with applications to gas solubility and biotechnology. Local composition models are presented also in the short review by Pinsky and Takano 3 , which includes computational details of a few key activity coefficient models. The recent reviews by Lin et al. 4 and Tan et al. 5 include discussions on electrolyte equations of state, with special emphasis on those combining SAFT theory and electrolyte theories. Finally, the electrolyte chapter in Michelsen and Mollerup 6 contains a full derivation and discussion from a modern perspective of the Debye-H€ uckel theory, as well as standard states and theories for dipolar ions (Kirkwood theory). Full derivatives and computational aspects are also presented.

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Electrolyte Solutions

2019

Chemical Thermodynamics for Process Simulation

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Modified LIQUAC and Modified LIFACA Further Development of Electrolyte Models for the Reliable Prediction of Phase Equilibria with Strong Electrolytes

Cited by 56 publications

References 26 publications

Treatment of non-ideality in the SPACCIM multiphase model – Part 1: Model development

Treatment of non-ideality in the SPACCIM multiphase model – Part 1: Model development

Models for Electrolyte Systems

Electrolyte Solutions

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