Measurement and correlation of solubility of water in carbon dioxide-rich phase

Kim, Su Yeon; Kim, Young-Jo; Park, Byung Heung; Lee, Ju Ho; Kang, Jeong Won

doi:10.1016/j.fluid.2012.05.013

Cited by 19 publications

(5 citation statements)

References 24 publications

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“…Suuberg et al used pyridine as one measure of solvent uptake in moist coals, and noted that pyridine was able to outcompete water for coal surface sites because pyridine is a stronger electron donor than water. Supercritical CO 2 is not a stronger electron donor than water , and thus is unable to disrupt the associations between water molecules and the coal surface. The lower concentrations of aliphatic and aromatic compounds extracted from coal core plugs relative to the dry, ground coal samples thus reflect a combination of the effects of particle size and moisture content on CO 2 extractions.…”

Section: Discussionmentioning

confidence: 99%

“…The use of fresh coal samples that have not undergone desiccation nor weathering also is important, given that low-rank coals contain considerable amounts of water, which can affect the physical and chemical behavior of coal . Water is known to affect the solvation properties of supercritical CO 2 , and the potential for supercritical CO 2 to extract, or mobilize, organic compounds. − Conversely, the dissolution of supercritical CO 2 into water can lower the pH of the resulting solution . This acidification can hydrolyze kerogen and affect the exchange of organic compounds with surrounding fluids, and other processes, e.g., CO 2 uptake in coals and shales…”

Section: Introductionmentioning

confidence: 99%

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Using Ground and Intact Coal Samples To Evaluate Hydrocarbon Fate during Supercritical CO₂ Injection into Coal Beds: Effects of Particle Size and Coal Moisture

et al. 2015

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To investigate the potential for mobilizing organic compounds from coal beds during geologic carbon dioxide (CO 2 ) storage (sequestration), a series of solvent extractions using dichloromethane (DCM) and using supercritical CO 2 (40°C and 10 MPa) were conducted on a set of coal samples collected from Louisiana and Ohio. The coal samples studied range in rank from lignite A to high volatile A bituminous, and were characterized using proximate, ultimate, organic petrography, and sorption isotherm analyses. Sorption isotherm analyses of gaseous CO 2 and methane show a general increase in gas storage capacity with coal rank, consistent with findings from previous studies. In the solvent extractions, both dry, ground coal samples and moist, intact core plug samples were used to evaluate effects of variations in particle size and moisture content. Samples were spiked with perdeuterated surrogate compounds prior to extraction, and extracts were analyzed via gas chromatography−mass spectrometry. The DCM extracts generally contained the highest concentrations of organic compounds, indicating the existence of additional hydrocarbons within the coal matrix that were not mobilized during supercritical CO 2 extractions. Concentrations of aliphatic and aromatic compounds measured in supercritical CO 2 extracts of core plug samples generally are lower than concentrations in corresponding extracts of dry, ground coal samples, due to differences in particle size and moisture content. Changes in the amount of extracted compounds and in surrogate recovery measured during consecutive supercritical CO 2 extractions of core plug samples appear to reflect the transition from a water-wet to a CO 2 -wet system. Changes in coal core plug mass during supercritical CO 2 extraction range from 3.4% to 14%, indicating that a substantial portion of coal moisture is retained in the low-rank coal samples. Moisture retention within core plug samples, especially in low-rank coals, appears to inhibit accessibility of supercritical CO 2 to coal matrix porosity, limiting the extent to which hydrocarbons are mobilized. Conversely, the enhanced recovery of some surrogates from core plugs relative to dry, ground coal samples might indicate that, once mobilized, supercritical CO 2 is capable of transporting these constituents through coal beds. These results underscore the need for using intact coal samples, and for better characterization of forms of water in coal, to understand fate and transport of organic compounds during supercritical CO 2 injection into coal beds. ■ INTRODUCTIONThe physical properties of coal have important applications to quantifying the potential for hydrocarbon generation, retention, and expulsion from coal beds, understanding interactions of injected CO 2 with coal during geologic CO 2 storage (sequestration), and recovering hydrocarbons, such as during enhanced coalbed methane recovery. Coal generally is described as a three-dimensional, cross-linked polymer containing fluid phases within network porosity, i.e., cleats (fractu...

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Using Ground and Intact Coal Samples To Evaluate Hydrocarbon Fate during Supercritical CO₂ Injection into Coal Beds: Effects of Particle Size and Coal Moisture

et al. 2015

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“…Given the centrality of hydrogen bonding in the structure and thermodynamics of pure water and pure alcohols, self-association and cross-association among water and alcohol molecules is expected to play an important role in determining the thermophysical properties of the binary alcohol–water system. Incorporating the physics of such association in the equation of state modeling of the mutual solubility of water–alkane and water–acid gas systems has thus received extensive attention both in our group − as well as in other research groups. − Typically, the equation of state development is anchored using different versions of the statistical associating fluid theory (SAFT) equation of state − including early versions, ,− the perturbed chain version of SAFT (PC-SAFT), ,, the polar versions of SAFT, the simplified version of PC-SAFT, ,,− the variable range version of SAFT (SAFT-VR), − SAFT-γ, and cubic plus association (CPA). ,,,,− …”

Section: Introductionmentioning

confidence: 99%

Understanding the Thermodynamics of Hydrogen Bonding in Alcohol-Containing Mixtures: Cross-Association

et al. 2016

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The thermodynamics of hydrogen bonding in 1-alcohol + water binary mixtures is studied using molecular dynamic (MD) simulation and the polar and perturbed chain form of the statistical associating fluid theory (polar PC-SAFT). The fraction of free monomers in pure saturated liquid water is computed using both TIP4P/2005 and iAMOEBA simulation water models. Results are compared to spectroscopic data available in the literature as well as to polar PC-SAFT. Polar PC-SAFT models hydrogen bonds using single bondable association sites representing electron donors and electron acceptors. The distribution of hydrogen bonds in pure alcohols is computed using the OPLS-AA force field. Results are compared to Monte Carlo (MC) simulations available in the literature as well as to polar PC-SAFT. The analysis shows that hydrogen bonding in pure alcohols is best predicted using a two-site model within the SAFT framework. On the other hand, molecular simulations show that increasing the concentration of water in the mixture increases the average number of hydrogen bonds formed by an alcohol molecule. As a result, a transition in association scheme occurs at high water concentrations where hydrogen bonding is better captured within the SAFT framework using a three-site alcohol model. The knowledge gained in understanding hydrogen bonding is applied to model vapor-liquid equilibrium (VLE) and liquid-liquid equilibrium (LLE) of mixtures using polar PC-SAFT. Predictions are in good agreement with experimental data, establishing the predictive power of the equation of state.

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“…In two separate works , Perakis et al have shown with the PR-CPA EoS that CO 2 –water can be modeled almost equally successfully over an extensive pressure range using either the 4C scheme for CO 2 or treating it as non-self-associating, but solvating with water. Kim et al have used CPA (with the same parameters as in ref ) and they correlated very well their own data for the water solubility in liquid CO 2 using a temperature dependent k ij . They used the experimental value for the cross association.…”

Section: Phase Behavior and Densities Of Co2–water Mixtures Over Exte...mentioning

confidence: 75%

Modeling Phase Equilibria for Acid Gas Mixtures using the Cubic-Plus-Association Equation of State. 3. Applications Relevant to Liquid or Supercritical CO₂ Transport

2014

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The CPA (cubic-plus-association) equation of state is applied in this work to a wide range of systems of relevance to CO 2 transport. Both phase equilibria and densities over extensive temperature and pressure ranges are considered. More specifically in this study we first evaluate CPA against density data for both CO 2 and CO 2 −water and for vapor−liquid equilibrium for mixtures of CO 2 with various compounds present in transport systems. In all of these cases we consider various possibilities for modeling CO 2 (inert, self-associating using two-, three-, and four sites) and the possibility of cross-association with water. Finally, we evaluate the predictive performance of CPA for multicomponent CO 2 mixtures in transport systems which also include water, methane, and H 2 S. The results are compared to both experimental data and selected other approaches from literature. The results for the multicomponent systems are predictions using parameters solely estimated from binary data. The target of this work is two-fold: to assess the performance of the model for mixtures of practical significance but also to identify the best modeling approach so that we can arrive to an "engineering approach" for applying CPA to acid gas mixtures. The overall conclusion is that CPA performs satisfactorily; the model in most cases correlates well binary data and predicts with good accuracy multicomponent vapor−liquid equilibria. Among the various approaches investigated, the best ones are when cross association of CO 2 with water is accounted for or when CO 2 is considered to be a self-associating molecule (with three or four sites). The final choice on the best approach requires investigating a much larger set of mixtures including also alcohols and glycols, which will be considered in future works.

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Measurement and correlation of solubility of water in carbon dioxide-rich phase

Cited by 19 publications

References 24 publications

Using Ground and Intact Coal Samples To Evaluate Hydrocarbon Fate during Supercritical CO₂ Injection into Coal Beds: Effects of Particle Size and Coal Moisture

Using Ground and Intact Coal Samples To Evaluate Hydrocarbon Fate during Supercritical CO₂ Injection into Coal Beds: Effects of Particle Size and Coal Moisture

Understanding the Thermodynamics of Hydrogen Bonding in Alcohol-Containing Mixtures: Cross-Association

Modeling Phase Equilibria for Acid Gas Mixtures using the Cubic-Plus-Association Equation of State. 3. Applications Relevant to Liquid or Supercritical CO₂ Transport

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Measurement and correlation of solubility of water in carbon dioxide-rich phase

Cited by 19 publications

References 24 publications

Using Ground and Intact Coal Samples To Evaluate Hydrocarbon Fate during Supercritical CO2 Injection into Coal Beds: Effects of Particle Size and Coal Moisture

Using Ground and Intact Coal Samples To Evaluate Hydrocarbon Fate during Supercritical CO2 Injection into Coal Beds: Effects of Particle Size and Coal Moisture

Understanding the Thermodynamics of Hydrogen Bonding in Alcohol-Containing Mixtures: Cross-Association

Modeling Phase Equilibria for Acid Gas Mixtures using the Cubic-Plus-Association Equation of State. 3. Applications Relevant to Liquid or Supercritical CO2 Transport

Contact Info

Product

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Using Ground and Intact Coal Samples To Evaluate Hydrocarbon Fate during Supercritical CO₂ Injection into Coal Beds: Effects of Particle Size and Coal Moisture

Using Ground and Intact Coal Samples To Evaluate Hydrocarbon Fate during Supercritical CO₂ Injection into Coal Beds: Effects of Particle Size and Coal Moisture

Modeling Phase Equilibria for Acid Gas Mixtures using the Cubic-Plus-Association Equation of State. 3. Applications Relevant to Liquid or Supercritical CO₂ Transport