Bulk and Interfacial Properties for CO<sub>2</sub>‐SO<sub>2</sub> Binary Mixtures

Fu, Dong; Feng, Jiazi; Lu, Jianyi

doi:10.1002/cjoc.201090314

Cited by 4 publications

(5 citation statements)

References 27 publications

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“…The SO 2 molecule is characterized by a relatively small polar moment, including dipolar and quadrupolar interactions. Some authors have noticed that the polar effect is very slight on the phase diagram and have decided to model SO 2 as a nonassociating molecule . As there is not clear evidence in either direction, we have decided to account for the polar interactions in the soft-SAFT model, mimicking the dipole moment in an effective manner with two associating sites of different nature (one positive and one negative).…”

Section: Molecular Modelsmentioning

confidence: 99%

“…Some authors have noticed that the polar effect is very slight on the phase diagram and have decided to model SO 2 as a nonassociating molecule. 51 As there is not clear evidence in either direction, we have decided to account for the polar interactions in the soft-SAFT model, mimicking the dipole moment in an effective manner with two associating sites of different nature (one positive and one negative). This approach has been followed for other polar molecules, such as HCl, 52 obtaining a good representation of the phase diagram of the fluid.…”

Section: Introductionmentioning

confidence: 99%

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Modeling the Absorption of Weak Electrolytes and Acid Gases with Ionic Liquids Using the Soft-SAFT Approach

Llovell¹,

Marcos

MacDowell

et al. 2012

J. Phys. Chem. B

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In this work, the solubility of three common pollutants, SO(2), NH(3), and H(2)S, in ionic liquids (ILs) is studied using the soft-SAFT equation of state with relatively simple models. Three types of imidazolium ionic liquids with different anions are described in a transferable manner using the recently published molecular models (Andreu, J. S.; Vega, L. F. J. Phys. Chem. C 2007, 111, 16028; Llovell et al. J. Phys. Chem. B 2011, 115, 4387), whereas new models for SO(2), NH(3), and H(2)S are proposed here. Alkyl-imidazolium ionic liquids with the [PF(6)](-) and [BF(4)](-) anions are considered to be Lennard-Jones chainlike molecules with one associating site in each molecule describing the specific cation-anion interactions. Conversely, the cation and anion forming the imidazolium [Tf(2)N](-) ionic liquids are modeled as a single molecule with three associating sites, taking into account the delocalization of the anion electric charge due to the presence of oxygen groups surrounding the nitrogen of the anion. NH(3) is described with four associating sites: three sites of type H mimicking the hydrogen atoms and one site of type e representing the lone pair of electrons. H(2)S is modeled with three associating sites: two for the sites of type H for the hydrogen atoms and one site of type e for the electronegativity of the sulfur. SO(2) is modeled with two sites, representing the dipole moment of the molecule as an associative interaction. Soft-SAFT calculations with the three models for the pollutants provide very good agreement with the available phase equilibria, enthalpy of vaporization, and heat capacity experimental data. Then, binary mixtures of these compounds with imidazolium-based ionic liquids were calculated in an industrially relevant temperature range. Unlike association interactions between the ionic liquids and the pollutant gases have been explicitly accounted for using an advanced association scheme. A single temperature independent energy binary parameter is sufficient to describe every family of mixtures in good agreement with the available data in the literature. In addition, a vapor-liquid-liquid equilibrium (VLLE) region, never measured experimentally, has been identified for mixtures of hydrogen sulfide + imidazolium ionic liquids with the [PF(6)](-) anion at high H(2)S concentrations. This work illustrates that relatively simple models are able to capture the phase absorption diagram of different gases in ionic liquids, provided accurate models are available for the pure components as well as an accurate equation of state to model the behavior of complex systems.

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Section: Molecular Modelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Modeling the Absorption of Weak Electrolytes and Acid Gases with Ionic Liquids Using the Soft-SAFT Approach

Llovell¹,

Marcos

MacDowell

et al. 2012

J. Phys. Chem. B

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“…To the best of our knowledge, we could not find any ternary equilibrium data and no data related to the surface tension for these binary and ternary H 2 S or SO 2 containing mixtures. The phase behavior of the most binary subsystems (CO 2 + heptane, CO 2 + SO 2 , , CO 2 + H 2 S, ,, H 2 S + heptane , ) were already modeled using SAFT-approach. Additionally, the surface properties of the binary subsystems (CO 2 + heptane; CO 2 + SO 2 , , CO 2 + H 2 S) were studied using SAFT-approach in combination with the DGT.…”

Section: Introductionmentioning

confidence: 99%

“…The phase behavior of the most binary subsystems (CO 2 + heptane, CO 2 + SO 2 , , CO 2 + H 2 S, ,, H 2 S + heptane , ) were already modeled using SAFT-approach. Additionally, the surface properties of the binary subsystems (CO 2 + heptane; CO 2 + SO 2 , , CO 2 + H 2 S) were studied using SAFT-approach in combination with the DGT. Starting from the remaining binary subsystems (H 2 S + heptane and SO 2 + heptane), we predict the phase behavior and the surface properties of the ternary systems, where no phase equilibrium data and no surface tension data are available.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Interfacial Properties of Ternary, Sulfur-containing Mixtures

Bühl¹,

Enders²

2016

J. Chem. Eng. Data

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Sulfur-containing gases, like SO 2 and H 2 S are toxic; therefore, experimental data are rare. However, these gases are important in many technical processes, for instance in enhanced oil recovery, where information about the phase behavior and the interfacial properties of mixtures with these gases are required. In this contribution, we investigated these properties theoretically using PCP-SAFT-EOS in combination with density gradient theory. We focus on ternary systems made of sulfurcontaining molecules, carbon dioxide and n-heptane representing the oil. With purecomponent parameters taken from the literature and binary interaction parameters taken also from the literature, except these for SO 2 + heptane and H 2 S + heptane, which were fitted in this work, the phase behavior of the corresponding ternaries over a large temperature and pressure range was predicted. Additionally, the interfacial tension as well as the partial density profiles across the interface were studied. The presence of sulfur compounds leads to a reduction of interfacial tension in comparison with the binary subsystem CO 2 + heptane. Additionally to the predictions polynomial expressions for calculation of surface tension as a function of liquid composition, temperature and pressure are provided in this work. This approach allows the representation of the surface tension of ternary systems very precisely with reduced numerical effort.

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“…Their result showed that the 3P1T EOS has the best performance for this system. Donget al 15 incorporated perturbed-chain statistical associating fluid theory (PC-SAFT) and density-gradient theory (DGT) to estimate the bulk and interfacial properties of the CO 2 −SO 2 mixture. They have used a constant binary interaction coefficient to fit their model against experimental data.…”

Section: Introductionmentioning

confidence: 99%

Examination of CO₂–SO₂ Solubility in Water by SAFT1. Implications for CO₂ Transport and Storage

2014

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Removal of toxic gases like SO2 by cosequestration with CO2 in deep saline aquifers is a very attractive suggestion from environmental, human health and economic point of view. Examination of feasibility of this technique and forecasting the underlying fluid-rock interactions requires precise knowledge about the phase equilibria of the ternary mixture of SO2-CO2-H2O at conditions relevant to carbon capture and storage (CCS). In this study, a molecular-based statistical association fluid theory (SAFT1) model is applied to estimate the phase equilibria and aqueous phase density of mixtures. The molecules are modeled as associating segments while self-association is not allowed. The model is tested for different SO2 concentrations and for temperatures and pressures varying between 30-100 °C and ∼6-30 MPa, respectively. Comparison of the results of this model against the available experimental data of binary systems demonstrates the capability of this equation of state, although, in contrast to the previous works, no temperature dependent binary interaction coefficient is applied. The results show that the total solubility of SO2 + CO2 in water varies exponentially with respect to SO2 concentrations, i.e., at low concentrations of SO2, total changes in solubility of the CO2 in water is negligible.

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Bulk and Interfacial Properties for CO₂‐SO₂ Binary Mixtures

Cited by 4 publications

References 27 publications

Modeling the Absorption of Weak Electrolytes and Acid Gases with Ionic Liquids Using the Soft-SAFT Approach

Modeling the Absorption of Weak Electrolytes and Acid Gases with Ionic Liquids Using the Soft-SAFT Approach

Prediction of Interfacial Properties of Ternary, Sulfur-containing Mixtures

Examination of CO₂–SO₂ Solubility in Water by SAFT1. Implications for CO₂ Transport and Storage

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Bulk and Interfacial Properties for CO2‐SO2 Binary Mixtures

Cited by 4 publications

References 27 publications

Modeling the Absorption of Weak Electrolytes and Acid Gases with Ionic Liquids Using the Soft-SAFT Approach

Modeling the Absorption of Weak Electrolytes and Acid Gases with Ionic Liquids Using the Soft-SAFT Approach

Prediction of Interfacial Properties of Ternary, Sulfur-containing Mixtures

Examination of CO2–SO2 Solubility in Water by SAFT1. Implications for CO2 Transport and Storage

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Bulk and Interfacial Properties for CO₂‐SO₂ Binary Mixtures

Examination of CO₂–SO₂ Solubility in Water by SAFT1. Implications for CO₂ Transport and Storage