Analysis of Henry’s constant for carbon dioxide in water via Monte Carlo simulation

Lı́sal, Martin; Smith, William R.; Aim, Karel

doi:10.1016/j.fluid.2005.03.005

Cited by 12 publications

(9 citation statements)

References 40 publications

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“…The reported entropy change due to the solvation of water in CO 2 is negative, which is consistent with the conclusion of Destrignevill et al that water molecules form clusters in the CO 2 -rich fluid phase. Lí̆sal et al used several nonpolarizable water and CO 2 models to calculate the Henry’s constant of CO 2 in water by Monte Carlo simulations. Although all of the studied models predict a correct temperature dependence of the Henry’s constant, only the Exponential-6 (Exp-6) water and CO 2 models , give values in agreement with experimental data.…”

Section: Introductionmentioning

confidence: 55%

Phase Equilibria of Water/CO₂ and Water/n-Alkane Mixtures from Polarizable Models

2017

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Phase equilibria of water/CO and water/n-alkane mixtures over a range of temperatures and pressures were obtained from Monte Carlo simulations in the Gibbs ensemble. Three sets of Drude-type polarizable models for water, namely the BK3, GCP, and HBP models, were combined with a polarizable Gaussian charge CO (PGC) model to represent the water/CO mixture. The HBP water model describes hydrogen bonds between water and CO explicitly. All models underestimate CO solubility in water if standard combining rules are used for the dispersion interactions between water and CO. With the dispersion parameters optimized to phase compositions, the BK3 and GCP models were able to represent the CO solubility in water, however, the water composition in CO-rich phase is systematically underestimated. Accurate representation of compositions for both water- and CO-rich phases cannot be achieved even after optimizing the cross interaction parameters. By contrast, accurate compositions for both water- and CO-rich phases were obtained with hydrogen bonding parameters determined from the second virial coefficient for water/CO. Phase equilibria of water/n-alkane mixtures were also studied using the HBP water and an exponenial-6 united-atom n-alkanes model. The dispersion interactions between water and n-alkanes were optimized to Henry's constants of methane and ethane in water. The HBP water and united-atom n-alkane models underestimate water content in the n-alkane-rich phase; this underestimation is likely due to the neglect of electrostatic and induction energies in the united-atom model.

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Section: Introductionmentioning

confidence: 55%

Phase Equilibria of Water/CO₂ and Water/n-Alkane Mixtures from Polarizable Models

2017

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“…Here, we use the theory, with the same intermolecular model parameters, including the same binary interaction parameter values, to predict Henry's constant of carbon dioxide in water under saturated vapor pressure. We compare our theoretical predictions with experimental data taken from the literature as well as with predictions obtained by Lísal et al using molecular simulation of different molecular models of water and/or carbon dioxide. These authors use two models for CO 2 , the Harris and Yung model (EPM2) and the Errington and Panagiotopoulos model (EP-CO 2 ), and five models for water, SPC, SPC/E, the Errington and Panagiotopoulos model (EP-H 2 O), TIP4P, and TIP5P.…”

Section: Resultsmentioning

confidence: 75%

Phase Equilibria, Excess Properties, and Henry's Constants of the Water + Carbon Dioxide Binary Mixture

2007

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The high-pressure phase diagram and other thermodynamic properties of the water + carbon dioxide binary mixture are examined using the SAFT-VR approach. The carbon dioxide molecule is modeled as two spherical segments tangentially bonded. The water molecule is modeled as a spherical segment with four associating sites to represent the hydrogen bonding. Dispersive interactions are modeled using the square-well intermolecular potential. The polar and quadrupolar interactions present in water and carbon dioxide are treated in an effective way via square-well potentials of variable range. The optimized intermolecular parameters are taken from the works of Galindo and Blas (Fluid Phase Equilib. 2002, 194 − 197, 502; J. Phys. Chem. B 2002, 106, 4503) and Clark et al. (Mol. Phys. 2006, 22 − 24, 3561) for carbon dioxide and water, respectively. The phase diagram of the mixture exhibits a number of interesting features: type-III phase behavior according to the classification of Scott and Konynenburg, three-phase behavior at low temperatures with its corresponding upper critical end point, a gas−liquid critical line at high temperatures and pressures that continuously changes from gas−liquid to liquid−liquid as the pressure is increased and gas−gas immiscibility of second kind. Only one unlike interaction parameter is fitted to give the best possible representation of the temperature minimum of the gas−liquid critical line of the mixture. This unlike parameter is then used in a transferable manner to study the complete pressure−temperature−composition phase diagram. The phase diagram calculated with SAFT-VR is in excellent agreement with the experimental data taken from the literature in a wide range of thermodynamic conditions. The theory is also able to predict a good qualitative description of the excess molar volume and enthalpy of the mixture as well as the most important features of the Henry's constants at different temperatures.

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“…16 The same technique was applied later to the CO 2 ÀH 2 OÀNaCl system. 17 Lisal et al 18 also used NPT Monte Carlo simulations to test the ability of existing models to predict Henry's constant for carbon dioxide in water. Those studies highlight the importance of selecting accurate models.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo Simulations of High-Pressure Phase Equilibria of CO₂–H₂O Mixtures

2011

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Histogram-reweighting grand canonical Monte Carlo simulations were used to obtain the phase behavior of CO(2)-H(2)O mixtures over a broad temperature and pressure range (50 °C ≤ T ≤ 350 °C, 0 ≤ P ≤ 1000 bar). We performed a comprehensive test of several existing water (SPC, TIP4P, TIP4P2005, and exponential-6) and carbon dioxide (EPM2, TraPPE, and exponential-6) models using conventional Lorentz-Berthelot combining rules for the unlike-pair parameters. None of the models we studied reproduce adequately experimental data over the entire temperature and pressure range, but critical assessments were made on the range of T and P where particular model pairs perform better. Away from the critical region (T ≤ 250 °C), the exponential-6 model combination yields the best predictions for the CO(2)-rich phase, whereas the TraPPE/TIP4P2005 model combination provides the most accurate coexistence composition and pressure for the H(2)O-rich phase. Near the critical region (250 °C < T ≤ 350 °C), the critical points are not accurately estimated by any of the models studied, but the exponential-6 models are able to qualitatively capture the critical loci and the shape of the phase envelopes. Local improvements can be achieved at specific temperatures by introducing modification factors to the Lorentz-Berthelot combining rules, but the modified combining rule is still not able to achieve global improvements over the entire temperature and pressure range. Our work points to the challenge and importance of improving current atomistic models so as to accurately predict the phase behavior of this important binary mixture.

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Analysis of Henry’s constant for carbon dioxide in water via Monte Carlo simulation

Cited by 12 publications

References 40 publications

Phase Equilibria of Water/CO₂ and Water/n-Alkane Mixtures from Polarizable Models

Phase Equilibria of Water/CO₂ and Water/n-Alkane Mixtures from Polarizable Models

Phase Equilibria, Excess Properties, and Henry's Constants of the Water + Carbon Dioxide Binary Mixture

Monte Carlo Simulations of High-Pressure Phase Equilibria of CO₂–H₂O Mixtures

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Analysis of Henry’s constant for carbon dioxide in water via Monte Carlo simulation

Cited by 12 publications

References 40 publications

Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models

Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models

Phase Equilibria, Excess Properties, and Henry's Constants of the Water + Carbon Dioxide Binary Mixture

Monte Carlo Simulations of High-Pressure Phase Equilibria of CO2–H2O Mixtures

Contact Info

Product

Resources

About

Phase Equilibria of Water/CO₂ and Water/n-Alkane Mixtures from Polarizable Models

Phase Equilibria of Water/CO₂ and Water/n-Alkane Mixtures from Polarizable Models

Monte Carlo Simulations of High-Pressure Phase Equilibria of CO₂–H₂O Mixtures