Progress in the Study on the Phase Equilibria of the CO2-H2O and CO2-H2O-NaCl Systems

Ji, Yuanhui; Ji, Xiaoyan; Feng, Xin; Liu, Chang; Lü, Linghong; Lü, Xiaohua

doi:10.1016/s1004-9541(07)60105-0

Cited by 43 publications

(28 citation statements)

References 63 publications

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“…Moreover, in their work, Henry's constants and the infinite dilution enthalpy and entropy of absorption for CO 2 in the ionic liquid were also computed and the predicted CO 2 solubility in the IL was slightly greater than the experimental data, which might be due to an overestimation of the interaction strength between CO 2 and the IL in the simulation. Urukova et al [99] 2 with the IL, about six times larger than that of H 2 with the IL and two times larger than that between Ar and the IL, which is consistent with a decreasing solubility from CO 2 to Ar and then to H 2 . However, in their study the simulation results do not agree with the experimental data at high temperatures.…”

Section: Molecular Simulationsupporting

confidence: 64%

“…Experimental data of phase equilibrium for CO 2 -ionic liquid systems On one hand, reliable experimental data of phase equilibrium for CO 2 -ionic liquid systems could provide important fundamental data for the analysis of the CO 2 capture capacity by ionic liquids. On the other hand, reliable experimental data of phase equilibrium for CO 2 -ionic liquid systems are important basis for obtaining the parameters of thermodynamic models and verifying the reliability of the models.…”

Section: 11mentioning

confidence: 99%

“…The IL-based CO 2 capture technology is considered to be a promising and competitive way to separate CO 2 because of its advantages of non-volatility, recycling, environment-friendliness, functionality, and high efficiency of CO 2 capture [9]. Although ionic liquids show a promising prospect for CO 2 capture, their industrialization and commercialization still face difficulties due to their high viscosity and high price [9,30]. To develop the process intensification technologies for IL-based CO 2 capture, it is necessary to investigate the kinetics process of CO 2 capture and to study the effects of different operation parameters on the rate of CO 2 capture.…”

Section: Introductionmentioning

confidence: 99%

“…As CO 2 is considered to be one of the most important greenhouse gases (responsible for about 64% of the enhanced "greenhouse effect" [1]), the capture and sequestration of CO 2 has become a hot issue of worldwide concern [1][2][3]. It is reported that the capture of CO 2 alone will increase the energy requirements of a plant by 25%-40% [3].…”

Section: Introductionmentioning

confidence: 99%

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Methodology of non-equilibrium thermodynamics for kinetics research of CO2 capture by ionic liquids

Lü

Feng

et al. 2012

Sci. China Chem.

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In this paper, the methodology of non-equilibrium thermodynamics is introduced for kinetics research of CO 2 capture by ionic liquids, and the following three key scientific problems are proposed to apply the methodology in kinetics research of CO 2 capture by ionic liquids: reliable thermodynamic models, interfacial transport rate description and accurate experimental flux. The obtaining of accurate experimental flux requires reliable experimental kinetics data and the effective transport area in the CO 2 capture process by ionic liquids. Research advances in the three key scientific problems are reviewed systematically and further work is analyzed. Finally, perspectives of non-equilibrium thermodynamic research of the kinetics of CO 2 capture by ionic liquids are proposed. ionic liquids, CO 2 capture, non-equilibrium thermodynamics, interfacial transport rate, nanobubble, statistical rate theory

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Section: Molecular Simulationsupporting

confidence: 64%

Section: 11mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Methodology of non-equilibrium thermodynamics for kinetics research of CO2 capture by ionic liquids

Lü

Feng

et al. 2012

Sci. China Chem.

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“…In our previous review article [25], it was shown that the molecular-based statistical associating fluid theory (SAFT) equation of state (EoS) is a promising model for complicated systems at high pressures. The phase equilibria and densities in the CO 2 -H 2 O and CO 2 -H 2 O-NaCl systems have been investigated using SAFT1-RPM EoS in our previous work [24].…”

Section: Thermodynamic Modelmentioning

confidence: 99%

Modeling mass transfer of CO2 in brine at high pressures by chemical potential gradient

Lü

et al. 2013

Sci. China Chem.

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To investigate long-term CO 2 behavior in geological formations and quantification of possible CO 2 leaks, it is crucial to investigate the potential mobility of CO 2 dissolved in brines over a wide range of spatial and temporal scales and density distributions in geological media. In this work, the mass transfer of aqueous CO 2 in brines has been investigated by means of a chemical potential gradient model based on non-equilibrium thermodynamics in which the statistical associating fluid theory equation of state was used to calculate the fugacity coefficient of CO 2 in brine. The investigation shows that the interfacial concentration of aqueous CO 2 and the corresponding density both increase with increasing pressure and decreasing temperature; the effective diffusion coefficients decrease initially and then increase with increasing pressure; and the density of the CO 2 -disolved brines increases with decreasing CO 2 pressure in the CO 2 dissolution process. The aqueous CO 2 concentration profiles obtained by the chemical potential gradient model are considerably different from those obtained by the concentration gradient model, which shows the importance of considering non-ideality, especially when the pressure is high.

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Simulations of vapor–liquid phase equilibrium and interfacial tension in the CO₂–H₂O–NaCl system

et al. 2013

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Direct interfacial molecular dynamics simulations are used to obtain the phase behavior and interfacial tension of CO2–H2O–NaCl mixtures over a broad temperature and pressure range (50°C ≤ T ≤ 250°C, 0 ≤ P ≤ 600 bar) and NaCl concentrations (1–4 mol/kg H2O). The predictive ability of several existing water (SPC and TIP4P2005), carbon dioxide (EPM2 and TraPPE), and sodium chloride (SD and DRVH) models is studied and compared, using conventional Lorentz–Berthelot combining rules for the unlike‐pair parameters. Under conditions of moderate NaCl molality (∼1 mol/kg H2O), the predictions of the CO2 solubility in the water‐rich and CO2‐rich phase resemble those in the CO2–H2O system [Liu et al., J Phys Chem B. 2011;115:6629–6635]. Consistent with our previous work, the TraPPE/TIP4P2005 model combination gives the best overall performance in predicting coexistence composition and pressure in the water‐rich phase. Critical assessments are also made on the ranges of temperature and pressure where particular model combinations work better. The dependence of the interfacial tension on temperature and pressure is better predicted by the TraPPE/TIP4P2005 and EPM2/SPC models, whereas the EPM2/TIP4P2005 model overestimates this property by 10–20%, possibly due to the inadequacy of the combining rules. It is also found that the interfacial tension increases with salt concentration, consistent with experimental observations. © 2013 American Institute of Chemical Engineers AIChE J, 59: 3514–3522, 2013

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Progress in the Study on the Phase Equilibria of the CO2-H2O and CO2-H2O-NaCl Systems

Cited by 43 publications

References 63 publications

Methodology of non-equilibrium thermodynamics for kinetics research of CO2 capture by ionic liquids

Methodology of non-equilibrium thermodynamics for kinetics research of CO2 capture by ionic liquids

Modeling mass transfer of CO2 in brine at high pressures by chemical potential gradient

Simulations of vapor–liquid phase equilibrium and interfacial tension in the CO₂–H₂O–NaCl system

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Progress in the Study on the Phase Equilibria of the CO2-H2O and CO2-H2O-NaCl Systems

Cited by 43 publications

References 63 publications

Methodology of non-equilibrium thermodynamics for kinetics research of CO2 capture by ionic liquids

Methodology of non-equilibrium thermodynamics for kinetics research of CO2 capture by ionic liquids

Modeling mass transfer of CO2 in brine at high pressures by chemical potential gradient

Simulations of vapor–liquid phase equilibrium and interfacial tension in the CO2–H2O–NaCl system

Contact Info

Product

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Simulations of vapor–liquid phase equilibrium and interfacial tension in the CO₂–H₂O–NaCl system