Modeling the phase equilibria of a H<sub>2</sub>O–CO<sub>2</sub>mixture with PC-SAFT and tPC-PSAFT equations of state

Diamantonis, Nikolaos I.; Economou, Ioannis G.

doi:10.1080/00268976.2012.656721

Cited by 48 publications

(31 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, the association energies for CO 2 are extremely low (88 K and 149 K using the 4C and 2B schemes, respectively), much smaller than those proposed by Tsivintzelis et al [5] and in several other studies [60,61]. A single temperature independent interaction parameter produced very good results with 2B and 4C association schemes and a linear chain length dependency was observed for heavier alkanes.…”

Section: General Considerationsmentioning

confidence: 54%

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part IV. Applications to mixtures of CO2 with alkanes

Tsivintzelis

Ali

Kontogeorgis

2015

Fluid Phase Equilibria

View full text Add to dashboard Cite

Section: General Considerationsmentioning

confidence: 54%

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part IV. Applications to mixtures of CO2 with alkanes

Tsivintzelis

Ali

Kontogeorgis

2015

Fluid Phase Equilibria

View full text Add to dashboard Cite

“…Experimental data from [81,90]. has also been studied, with mixed success, using some of the multipolar SAFTbased equations of state [96][97][98]. It is clear from most investigations, however, that the best results for CO 2 + water are almost always obtained when CO 2 is considered to be a solvating molecule.…”

mentioning

confidence: 99%

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Bjørner

Kontogeorgis

2016

Fluid Phase Equilibria

View full text Add to dashboard Cite

The cubic plus association (CPA) equation of state (EoS) is extended to include quadrupolar interactions. The quadrupolar term is based on a modification of the perturbation terms by Larsen et al. (Mol. Phys. 1977, 33, 4, 987) for a hard sphere fluid with a symmetric point quadrupole moment. The new quadrupolar CPA (qCPA) can be used without introducing any additional pure compound parameters. Alternatively a single additional adjustable parameter can be employed.To evaluate qCPA several pure compound properties are predicted. The model is furthermore evaluated for its ability to predict and correlate binary vapor-liquid equilibria (VLE) and liquid-liquid equilibria (LLE) of mixtures containing CO 2 and hydrocarbons, water, alcohols, or selected quadrupolar compounds.The results indicate that most pure compound property predictions are satisfactory but similar to other CPA approaches. When binary mixtures are con- qCPA can accurately correlate both the phase behaviour of CO 2 + hydrocarbon mixtures as well as mixtures of CO 2 + a self-associating compound.

show abstract

“…Model parameters for nonelectrolyte pure components are obtained by fitting saturated liquid density and vapor pressure of pure fluid. Diamantonis and Economou (2012) have concluded that the self-association of CO 2 has negligible effect on the modeling of binary CO 2 - Therefore, in order to reduce the number of parameters, CO 2 is treated as a non-associating molecule, but the energy for CO 2 -H 2 O dispersive interaction is adjusted to the CO 2 solubility data in H 2 O (Wiebe and Gaddy 1941;Nakayama et al 1987;King et al 1992;Valtz et al 2004;Yan et al 2011) using a binary interaction parameter k ij according to the expression:…”

Section: Thermodynamic Modelmentioning

confidence: 97%

“…The ePC-SAFT EoS was implemented to model CO 2 solubility in NaCl solution, and good description of solubilities was achieved with temperature dependent CO 2 -H 2 O and CO 2 -ion interaction parameters (Tan et al 2013). Diamantonis and Economou (2012) used both the PC-SAFT and the truncated PC-Polar SAFT (tPC-PSAFT) equations of state to study the vapor-liquid equilibria properties of CO 2 -H 2 O mixture. Rozmus et al (2013) developed the ePPC-SAFT EoS for 20 alkali halides salt solutions and studied the activity coefficient, density, vapor pressure and gas (CO 2 and CH 4 ) solubility of salt solutions.…”

Section: Introductionmentioning

confidence: 99%

Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory

Jiang

Panagiotopoulos

Economou

2016

Geochimica et Cosmochimica Acta

Self Cite

View full text Add to dashboard Cite

Statistical associating fluid theory (SAFT) is used to model CO 2 solubilities in single and mixed electrolyte solutions. The proposed SAFT model implements an improved mean spherical approximation in the primitive model to represent the electrostatic interactions between ions, using a parameter K to correct the excess energies ("KMSA" for short). With the KMSA formalism, the proposed model is able to describe accurately mean ionic activity coefficients and liquid densities of electrolyte solutions including Na + , K + , Ca 2+ , Mg 2+ , Cl -, Br -and SO 4 2-from 298.15 K to 473.15 K using mostly temperature independent parameters, with sole exception being the volume of anions.CO 2 is modeled as a non-associating molecule, and temperature-dependent CO 2 -H 2 O and CO 2 -Ion cross interactions are used to obtain CO 2 solubilities in H 2 O and in single ion electrolyte solutions. Without any additional fitting parameters, CO 2 solubilities in mixed electrolyte solutions and synthetic brines are predicted, in good agreement with experimental measurements.

show abstract

Modeling the phase equilibria of a H₂O–CO₂mixture with PC-SAFT and tPC-PSAFT equations of state

Cited by 48 publications

References 50 publications

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part IV. Applications to mixtures of CO2 with alkanes

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part IV. Applications to mixtures of CO2 with alkanes

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory

Contact Info

Product

Resources

About

Modeling the phase equilibria of a H2O–CO2mixture with PC-SAFT and tPC-PSAFT equations of state

Cited by 48 publications

References 50 publications

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part IV. Applications to mixtures of CO2 with alkanes

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part IV. Applications to mixtures of CO2 with alkanes

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory

Contact Info

Product

Resources

About

Modeling the phase equilibria of a H₂O–CO₂mixture with PC-SAFT and tPC-PSAFT equations of state