Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation

Dawass, Noura; Wanderley, Ricardo Ramos; Ramdin, Mahinder; Moultos, Othonas A.; Knuutila, Hanna; Vlugt, Thijs J. H.

doi:10.1021/acs.jced.0c00771

Cited by 8 publications

(11 citation statements)

References 65 publications

(187 reference statements)

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“…A detailed description of this method and its implementation in Brick-CFCMC can be found in our previous publications. 39,48,49,53,[55][56][57] To compute the average liquid phase densities and excess Gibbs energies, simulations were performed in the isobaric-isothermal (NPT) ensemble at a pressure of 1 bar and different temperatures. The simulations of ChClU were carried out at 393 and 433 K. For ChClEg, the simulations were performed at 353 and 393 K. For each DES, three sets of simulations were performed at different HBA:HBD molar ratios, i.e., 1:1.5, 1:2 (eutectic ratio), and 1:3.…”

Section: Methodsmentioning

confidence: 99%

“…This method has been successfully used in previous works by our group. 39,55,57,64,65 Although this method is accurate and reliable for small fractional molecules with relatively weak interactions, e.g., CO 2 , the sampling of λ-space becomes increasingly challenging and inefficient when the size and the strength of interaction of the fractional molecule become larger (e.g., DES components), resulting in large uncertainties in the computed excess Gibbs energies. Therefore, thermodynamic integration was used in this work as an alternative method to compute the excess Gibbs energies of DES components.…”

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

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Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation

Salehi

Polat

Meyer

et al. 2021

The Journal of Chemical Physics

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Despite the widespread acknowledgment that deep eutectic solvents (DESs) have negligible vapor pressures, very few studies in which the vapor pressures of these solvents are measured or computed are available. Similarly, the vapor phase composition is known for only a few DESs. In this study, for the first time, the vapor pressures and vapor phase compositions of choline chloride urea (ChClU) and choline chloride ethylene glycol (ChClEg) DESs are computed using Monte Carlo simulations. The partial pressures of the DES components were obtained from liquid and vapor phase excess Gibbs energies, computed using thermodynamic integration. The enthalpies of vaporization were computed from the obtained vapor pressures, and the results were in reasonable agreement with the few available experimental data in the literature. It was found that the vapor phases of both DESs were dominated by the most volatile component (hydrogen bond donor, HBD, i.e., urea or ethylene glycol), i.e., 100% HBD in ChClEg and 88%-93% HBD in ChClU. Higher vapor pressures were observed for ChClEg compared to ChClU due to the higher volatility of ethylene glycol compared to urea. The influence of the liquid composition of the DESs on the computed properties was studied by considering different mole fractions (i.e., 0.6, 0.67, and 0.75) of the HBD. Except for the partial pressure of ethylene glycol in ChClEg, all the computed partial pressures and enthalpies of vaporization showed insensitivity toward the liquid composition. The activity coefficient of ethylene glycol in ChClEg was computed at different liquid phase mole fractions, showing negative deviations from Raoult's law.

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Section: Methodsmentioning

confidence: 99%

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation

Salehi

Polat

Meyer

et al. 2021

The Journal of Chemical Physics

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“… 5 , 7 − 10 Brick-CFCMC has been used in many studies, especially for the computation of gas solubilities in solvents. 5 , 6 , 11 , 12 …”

Section: Introductionmentioning

confidence: 99%

“…5,7−10 Brick-CFCMC has been used in many studies, especially for the computation of gas solubilities in solvents. 5,6,11,12 We present the implementation of new features, namely, the computation of excess chemical potentials (μ ex ) using thermodynamic integration ( d…”

Section: ■ Introductionmentioning

confidence: 99%

“…This method involves a fractional molecule whose interactions with the surrounding molecules are scaled using a continuous scaling factor, λ, from zero interactions with the surroundings (λ = 0) to full interactions with the surroundings (λ = 1) . The CFCMC method considerably improves the insertion or deletion of molecules while allowing for a direct computation of chemical potentials and partial molar properties. ,− Brick-CFCMC has been used in many studies, especially for the computation of gas solubilities in solvents. ,,, …”

Section: Introductionmentioning

confidence: 99%

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New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

Polat

Salehi

Hens

et al. 2021

J. Chem. Inf. Model.

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We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations ( ). The first one is thermodynamic integration for the computation of excess chemical potentials (μ ex ). For this purpose, we implemented the computation of the ensemble average of the derivative of the potential energy with respect to the scaling factor for intermolecular interactions ( ). Efficient bookkeeping is implemented so that the quantity is updated after every MC trial move with negligible computational cost. We demonstrate the accuracy and reliability of the calculation of μ ex for sodium chloride in water. Second, we implemented hybrid MC/MD translation and rotation trial moves to increase the efficiency of sampling of the configuration space. In these trial moves, short Molecular Dynamics (MD) trajectories are performed to collectively displace or rotate all molecules in the system. These trajectories are accepted or rejected based on the total energy drift. The efficiency of these trial moves can be tuned by changing the time step and the trajectory length. The new trial moves are demonstrated using MC simulations of a viscous fluid (deep eutectic solvent).

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Effect of higher H2S concentration over CO2 in acid gas mixtures during geosequestration

Ofori,

Barifcani,

Phan

2023

Discov Chem Eng

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Decarbonisation of most industrial processes is imperative to achieve climate neutrality. In oil and gas, carbon dioxide (CO2) and natural gas are being discovered together with increasingly higher quantities of hydrogen sulphide (H2S). The negative effects of acid gases (predominantly CO2 and H2S) in that industry mean they have to be separated before both natural gas and petroleum fuels can be classified as safe for transportation and usage. The separated acid gas, usually composed of a higher CO2 volume is stored and utilised in enhanced oil recovery (EOR) or geologically stored (geosequestered) in formations. There are increasingly instances in which higher volume of H2S acid gas mixtures are being discovered and explored. In this work, the effects of a higher mole percentage H2S in an acid gas mixture is investigated using molecular dynamics simulations. The analysis found that it was easier for higher CO2 acid mixtures to reach pressure convergence comparatively. It has also been discovered that higher H2S acid gas mixtures had lower interfacial tension, which makes them more hydrophilic and more miscible with the formation water. The higher H2S acid gas content mixtures also have wider water coverage widths and greater interfacial interactivity between the injected and formation fluids. From the density profiles, H2S gas in the higher H2S acid gas mixture is found to have more influence on the higher H2S acid gas/water injection/sequestration process compared to the effect of CO2 on the higher CO2 acid gas mixture/water. While H2S is slightly more polar than the nonpolar CO2, the carbon of CO2’s ability to form strong dipole–dipole interactions with the oxygen of water increases the CO2's polarity, and this is reflected in the assertion of the primacy of the $${\text{O}}_{{{\text{H}}_{{2}} {\text{O}}}} \cdots {\text{C}}_{{{\text{CO}}_{{2}} }}$$ O H 2 O ⋯ C CO 2 interaction over all other pairs from the radial distribution function in the water/acid gas mixture during geosequestration. This demonstrates also that a reduction in interfacial tension is possible even for hydrophobic phases.

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Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation

Cited by 8 publications

References 65 publications

Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation

Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

Effect of higher H2S concentration over CO2 in acid gas mixtures during geosequestration

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