The enthalpy of dilution of HCl(aq) to 648 K and 40 MPa thermodynamic properties

Holmes, H.F.; Busey, R. H.; Simonson, J.M.; Mesmer, R.E.; Archer, Donald G.; Wood, Robert H.

doi:10.1016/0021-9614(87)90033-4

Cited by 149 publications

(83 citation statements)

References 45 publications

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“…The previous parameterization of H' interactions in this model was based on HC1 electrochemical data of Greeley et al (1960), which suffer from increased solubility of AgCl in the electrodes at high temperatures. Comparison of model predictions with data in the HCl-H20 system taken by the Holmes/Mesmer group (e.g., Holmes et al (1987), Mesmer and Holmes (1992)) shows that the model fits low concentration data well to about 175°C. Above this temperature and at higher concentrations (> 2.5 m), it diverges sharply from the experimental data (see Fig.…”

Section: Research Results and Variancesmentioning

confidence: 70%

Federal Geothermal Geoscience Research Fiscal Year 1998

1999

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Section: Research Results and Variancesmentioning

confidence: 70%

Federal Geothermal Geoscience Research Fiscal Year 1998

1999

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“…The following sources of stoichiometric HCl activity coefficient values were used: Akerlof & Teare (1937) [3-16 m and 0-50û C], Cerquetti et al (1968) [1-11 m over 25-80û C, and 1 m @90û C], Hamer & Wu (1972) [0-16 m @25û C], Harned & Owen (1958) [0-2 m and 0-50û C], Hawkins (1932) [1-4 m @25û C], Holmes et al (1987) [0-7 m at 90-110û C], Macaskill et al (1977) [emf data for m ≤ 1 and 5-45û C], Partanen & Covington (2002) [0.01 m over 0-60û C], and Robinson & Stokes (1959) [0-6 m @25û C].…”

Section: Activity and Osmotic Coefficient Datamentioning

confidence: 99%

“…Data for greater than 11 molal doesn't exist past 50û C, and the data at temperatures higher than 80û C appears to be confined to the 0-1 molal range. Consequently, model predictions of Holmes et al (1987) and water partial pressure data of the I.C.T. were used to fill in the data gaps above 50û C. Holmes et al (1987) used enthalpy of dilution, heat capacity, activity coefficient, and osmotic coefficient data to produce a comprehensive model of the thermodynamics of HCl up to 648 K and 40 MPa.…”

Section: Activity and Osmotic Coefficient Datamentioning

confidence: 99%

“…Consequently, model predictions of Holmes et al (1987) and water partial pressure data of the I.C.T. were used to fill in the data gaps above 50û C. Holmes et al (1987) used enthalpy of dilution, heat capacity, activity coefficient, and osmotic coefficient data to produce a comprehensive model of the thermodynamics of HCl up to 648 K and 40 MPa. They concluded that the Pitzer approach, assuming complete dissociation, required a fourth virial coefficient for accurate predictions above 7 molal.…”

Section: Activity and Osmotic Coefficient Datamentioning

confidence: 99%

“…They concluded that the Pitzer approach, assuming complete dissociation, required a fourth virial coefficient for accurate predictions above 7 molal. Model I of Holmes et al (1987), the traditional Pitzer approach using three virial coeffcieints, was used by us to estimate activity and osmotic coefficients in the 0-7 molal range at 90, 100, and 110û C.…”

Section: Activity and Osmotic Coefficient Datamentioning

confidence: 99%

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Thermodynamic Phase And Chemical Equilibrium At 0-110 C For The H+-K+-Na+-Cl--H2O System Up To 16 Molal And The HNO3-H2O System Up To 20 Molal Using An Association-Based Pitzer Model Compatible With ASPEN Plus

Nichols¹,

Taylor²

2003

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A status is presented of the parameterization during FY2003 of an association-based Pitzer model to simulate chemical and phase equilibria of acid-chloride-nitrate-mercury aqueous electrolyte systems at 0-100û C within the industry-standard process simulator, ASPEN Plus. Compatibility with ASPEN Plus requires that the Pitzer model used be limited to the third virial coefficient and have the values of b and α 1 as originally proposed by Pitzer. Two aqueous models for 0-110û C at atmospheric pressure were parameterized in FY03. The model for the aqueous H + -K + -Na + -Cl -system is applicable for 0-16 molal, and the HNO 3 -H2O for 0-20 molal. An association-based Pitzer activity coefficient model is combined with Henry's law to predict activity/osmotic coefficient and VLE. The chloride model also predicts KCl and NaCl solubility, while the nitric acid model has the unique capability of predicting extent of dissociation with an average absolute deviation of 1.43%. The association-based approach presented here extends the utility of the molality-based Pitzer model past 6 molal to predict activity/osmotic coefficients up to 16-20 molal. The association-based approach offers the additional benefits of predicting extent of dissociation and of allowing the Pitzer model to be fully utilized in commercial simulators, such as ASPEN Plus, that require accounting for association to implement Henry's law. The Pitzer models presented here provide the chemical process simulation engineer with a superior alternative to the Electrolyte NRTL model that can easily be used in ASPEN Plus. iv EXECUTIVE SUMMARYA status is presented of the parameterization during FY2003 of an association-based Pitzer model to simulate chemical and phase equilibria of acid-chloride-nitrate-mercury aqueous electrolyte systems. This work was funded by the Laboratory Directed Research and Development (LDRD) program at the Idaho National Engineering and Environmental Laboratory (INEEL). The Pitzer model was originally developed for the 0-6 molal range, so many of the Pitzer parameter values in the literature are not applicable to high ionic-strength, complex mixtures, such as 10 molal SBW. The objective of this project is to obtain association-based parameters for the Pitzer model that will allow practitioners to perform process design involving liquid speciation, vapor-liquid, and solid-liquid equilibria of high ionic-strength, complex, electrolyte mixtures at 0-100û C within any process simulator where Pitzer's model has been implemented (in particular, ASPEN Plus, which has been selected for process modeling at INEEL).The parameterization of two aqueous models for 0-110û C at atmospheric pressure were performed in FY03. An association-based Pitzer activity coefficient model is combined with Henry's law to predict activity/osmotic coefficient and vapor-liquid equilibrium. The bulk of the work of parameterization involved the qualification of different data types from different researchers, at similar and different temperatures. The model for the a...

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Supercritical Water and Aqueous Solutions: Molecular Simulation

Chialvo

Cummings

1998

Encyclopedia of Computational Chemistry

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The enthalpy of dilution of HCl(aq) to 648 K and 40 MPa thermodynamic properties

Cited by 149 publications

References 45 publications

Federal Geothermal Geoscience Research Fiscal Year 1998

Federal Geothermal Geoscience Research Fiscal Year 1998

Thermodynamic Phase And Chemical Equilibrium At 0-110 C For The H+-K+-Na+-Cl--H2O System Up To 16 Molal And The HNO3-H2O System Up To 20 Molal Using An Association-Based Pitzer Model Compatible With ASPEN Plus

Supercritical Water and Aqueous Solutions: Molecular Simulation

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