Thermodynamic promotion of carbon dioxide–clathrate hydrate formation by tetrahydrofuran, cyclopentane and their mixtures

Herslund, Peter Jørgensen; Thomsen, Kaj; Abildskov, Jens; Solms, Nicolas von; Galfré, Aurélie; Brântuas, Pedro; Kwaterski, Matthias; Herri, Jean‐Michel

doi:10.1016/j.ijggc.2013.05.022

Cited by 48 publications

(40 citation statements)

References 43 publications

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“…The low occupancy of the hydrate lattice sites by the molecules of CO 2 and N 2 may be due to the fact that the stabilisation by cyclopentane molecules is very efficient and does not require a greater amount of additional gas to stabilise the structure. Contrary to our experimental results ( 32 demonstrated that there is a competition between the formation of gas-cyclopentane hydrate and the pure cyclopentane hydrate, the latter of which being the more rapid process.…”

Section: The W Hccontrasting

confidence: 99%

Clathrate Hydrate Equilibrium Data for the Gas Mixture of Carbon Dioxide and Nitrogen in the Presence of an Emulsion of Cyclopentane in Water

et al. 2014

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hydrate equilibrium data for gas mixture of carbon dioxide and nitrogen in the presence of an emulsion of cyclopentane in water.. Journal of Chemical and Engineering Data, American Chemical Society, 2014, 59 (3) ABSTRACTCarbon dioxide and nitrogen gas separation is achieved through clathrate hydrate formation in the presence of cyclopentane. A phase diagram is presented in which the mole fraction of CO 2 in the gas phase is plotted against the mole fraction of CO 2 in the carbon dioxide + nitrogen + cyclopentane mixed hydrate phase, both defined with respect to total amount of CO 2 and N 2 in the respective phase. The curve is plotted for temperatures ranging from 283.5 K to 287.5 K and pressures from 0.76 MPa to 2.23 MPa. The results show that the carbon dioxide selectivity is moderately enhanced when cyclopentane is present in the mixed hydrate phase. Carbon dioxide could be enriched in the hydrate phase by attaining a mole fraction of up to 0.937 when the corresponding mole fraction in the gas mixture amounts to 0.507. When compared to the three phase hydrate-aqueous liquid-vapour equilibrium in the ternary system 2 {water +carbon dioxide + nitrogen}, the equilibrium pressure of the mixed hydrate is reduced by 0.95 up to 0.97. The gas storage capacity approaches 40 m 3 gas.m -3 of hydrate. This value turns out to be roughly constant and independent of the gas composition and the operating conditions.

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Section: The W Hccontrasting

confidence: 99%

Clathrate Hydrate Equilibrium Data for the Gas Mixture of Carbon Dioxide and Nitrogen in the Presence of an Emulsion of Cyclopentane in Water

et al. 2014

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“…As an example, several authors 3-5 used THF for applications as the reduction of the equilibrium pressure of H 2 clathrate hydrates, considering its application in H 2 storage cells, 6,7 and of carbon dioxide (CO 2 ) hydrates for environmental concerns related with greenhouse gas emission control and e↵ects on global climate change. [8][9][10][11] During the last decades, remarkable progresses have been made on the development and application of the socalled molecular modeling techniques for the prediction of thermodynamic properties (i.e., phase equilibrium and interfacial properties) of an important number of complex mixtures of industrial interest. Examples of these methods are theoretical approaches based on a microscopic vision of the system, such as perturbation theories, Density Gradient Theory (DGT), or Density Functional Theory (DFT), and computer simulation methodologies, [12][13][14][15][16] including Monte Carlo (MC) and Molecular Dynamics (MD).…”

Section: Introductionmentioning

confidence: 99%

On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation

Garrido

Algaba

Mı́guez

et al. 2016

The Journal of Chemical Physics

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We have determined the interfacial properties of tetrahydrofuran (THF) from direct simulation of the vapor-liquid interface. The molecules are modeled using six di↵erent molecular models, three of them based on the united-atom approach and the other three based on a coarse-grained (CG) approach. In the first case, THF is modeled using the transferable parameters potential functions approach proposed by Chandrasekhar and Jorgensen [J. Chem. Phys. 77, 5073 (1982) (2014)]. Simulations were performed in the molecular dynamics canonical ensemble and the vapor-liquid surface tension is evaluated from the normal and tangential components of the pressure tensor along the simulation box. In addition to the surface tension, we have also obtained density profiles, coexistence densities, critical temperature, density, and pressure, and interfacial thickness as functions of temperature, paying special attention to the comparison between the estimations obtained from di↵erent models and literature experimental data. The simulation results obtained from the three CG models as described by the SAFTMie approach are able to predict accurately the vapor-liquid phase envelope of THF, in excellent agreement with estimations obtained from TraPPE model and experimental data in the whole range of coexistence. However, Chandrasekhar and Jorgensen model presents significant deviations from experimental results. We also compare the predictions for surface tension as obtained from simulation results for all the models with experimental data. The three CG models predict reasonably well (but only qualitatively) the surface tension of THF, as a function of temperature, from the triple point to the critical temperature. On the other hand, only the TraPPE united-atoms models are able to predict accurately the experimental surface tension of the system in the whole temperature range. C 2016 AIP Publishing LLC. [http://dx

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“…However, cyclopentane is not always effective as a clathrate hydrate promoter. Although cyclopentane is an efficient sII hydrate promoter at high temperatures (283 K), Herslund et al [61] suggested that in its study of water-cyclopentane-carbon dioxide clathrate hydrate, cyclopentane's efficiency decreases at lower temperatures because cyclopentane clathrate hydrates are more likely to form than mixed carbon dioxide-cyclopentane hydrates at temperatures below 281 K and pressures above 0.4 MPa.…”

Section: Promotersmentioning

confidence: 99%

Clathrate Hydrates

Lee¹,

Kenney²

2018

Solidification

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The clathrate hydrates represent a distinctive, unusual, scientifically significant, and practically important class of solid state materials. Since their discovery in the early nineteenth century, their widespread distribution in oceans and permafrost regions and their ability to trap atoms and small molecules-particularly methane and other small hydrocarbons-has led to the realization that they are simultaneously a tremendous energy source and, in the face of global warming, a potential greenhouse gas release disaster of unprecedented magnitude just waiting to happen. In the twentieth century, it was realized that solid methane clathrate hydrate could plug natural gas pipelines and disrupt oil drilling processes. On the environmental positive side, clathrate hydrates can store hydrogen and sequester carbon dioxide. A brief historical review of the formation, structure, and uses of clathrate hydrates forms the backdrop for a discussion of modern scientific investigations of these solids employing spectroscopy, structure determination methods, isotopic studies, computational-theoretical modeling, and interrogations of guest-host interactions via special guests. For example, the use of colored halogens in clathrate hydrate hosts enables UV-visible spectroscopic methods to be employed to study clathrate hydrate structure.

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Thermodynamic promotion of carbon dioxide–clathrate hydrate formation by tetrahydrofuran, cyclopentane and their mixtures

Cited by 48 publications

References 43 publications

Clathrate Hydrate Equilibrium Data for the Gas Mixture of Carbon Dioxide and Nitrogen in the Presence of an Emulsion of Cyclopentane in Water

Clathrate Hydrate Equilibrium Data for the Gas Mixture of Carbon Dioxide and Nitrogen in the Presence of an Emulsion of Cyclopentane in Water

On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation

Clathrate Hydrates

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