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Modeling Phase Behavior of Semi-Clathrate Hydrates of CO2, CH4, and N2 in Aqueous Solution of Tetra-n-butyl Ammonium Fluoride

  • Mohammad Mesbah ORCID logo EMAIL logo , Sanaz Abouali Galledari , Ebrahim Soroush EMAIL logo and Masumeh Momeni
Published/Copyright: February 16, 2019

Abstract

Semi-clathrate hydrates are members of the class of clathrate compounds. In comparison with clathrate hydrates, where the networks are formed only by H2O molecules, the networks of semi-clathrate hydrates are formed by mixtures of H2O and quaternary ammonium salts (QASs). The addition of QASs to the solution enables to improve the formation of semi-clathrate hydrates at much milder conditions comparing to clathrate hydrates. In this work, we study the phase equilibria of semi-clathrate hydrates of CH4, CO2, and N2 gas in an aqueous solution of tetra-n-butyl ammonium fluoride (TBAF). An extension of the Chen–Guo model is proposed as a thermodynamic model. The Peng–Robinson equation of state (PREOS) was applied to calculate the fugacity of the gas phase and in order to determine the water activity in the presence of TBAF, a correlation between the system temperature, the TBAF mass fraction, and the nature of the guest molecules has been used. These equations were solved simultaneously and through optimizing tuning parameters via the Nelder–Mead simplex algorithm. The results are compared to experimental data and good agreement is observed.

References

[1] M. Chaouachi, et al., Microstructural evolution of gas hydrates in sedimentary matrices observed with synchrotron X‐ray computed tomographic microscopy, Geochem. Geophys. Geosyst. 16 (2015), no. 6, 1711–1722.10.1002/2015GC005811Search in Google Scholar

[2] Y. Kuang, et al., Observation of in-situ growth and decomposition of carbon dioxide hydrate at gas-water interfaces using MRI, Energy Fuels (2018).10.1021/acs.energyfuels.8b01034Search in Google Scholar

[3] Y. Song, et al., Influence of core scale permeability on gas production from methane hydrate by thermal stimulation, Int. J. Heat Mass Transf. 121 (2018), 207–214.10.1016/j.ijheatmasstransfer.2017.12.157Search in Google Scholar

[4] L. Yang, et al., Analyzing the effects of inhomogeneity on the permeability of porous media containing methane hydrates through pore network models combined with CT observation, Energy 163 (2018), 27–37.10.1016/j.energy.2018.08.100Search in Google Scholar

[5] L. Yang, et al., Synchrotron X‐ray computed microtomography study on gas hydrate decomposition in a sedimentary matrix, Geochem. Geophys. Geosyst. 17 (2016), no. 9, 3717–3732.10.1002/2016GC006521Search in Google Scholar

[6] H. Lee, et al., Effect of HFC-134a as a promoter of CO2 hydrate: Phase equilibrium, dissociation enthalpy and kinetics, J. Chem. Eng. Data 62 (2017), no. 12, 4395–4400.10.1021/acs.jced.7b00756Search in Google Scholar

[7] C.-G. Xu, et al., The effect of hydrate promoters on gas uptake, Phys. Chem. Chem. Phys. 19 (2017), no. 32, 21769–21776.10.1039/C7CP02173ASearch in Google Scholar PubMed

[8] S. Lee, et al., Thermodynamic and spectroscopic identification of guest gas enclathration in the double tetra-n-butylammonium fluoride semiclathrates, J. Phys. Chem. B 116 (2012), no. 30, 9075–9081.10.1021/jp302647cSearch in Google Scholar PubMed

[9] Q.-L. Ma, et al., Modeling study on phase equilibria of semiclathrate hydrates of pure gases and gas mixtures in aqueous solutions of TBAB and TBAF, Fluid Phase Equilib. 430 (2016), 178–187.10.1016/j.fluid.2016.10.001Search in Google Scholar

[10] M. Mesbah, et al., Vapor liquid equilibrium prediction of carbon dioxide and hydrocarbon systems using LSSVM algorithm, J. Supercrit. Fluids 97 (2015), 256–267.10.1016/j.supflu.2014.12.011Search in Google Scholar

[11] M. Mesbah, et al., Phase equilibrium modeling of semi-clathrate hydrates of the CO2+ H2/CH4/N2+ TBAB aqueous solution system, Pet. Sci. Technol. 35 (2017), no. 15, 1588–1594.10.1080/10916466.2017.1322977Search in Google Scholar

[12] E. Soroush, et al., A robust predictive tool for estimating CO2 solubility in potassium based amino acid salt solutions, Chin. J. Chem. Eng. 26 (2018), no. 4, 740–746.10.1016/j.cjche.2017.10.002Search in Google Scholar

[13] P. Babu, et al., Systematic evaluation of tetra-n-butyl ammonium bromide (TBAB) for carbon dioxide capture employing the clathrate process, Ind. Eng. Chem. Res. 53 (2014), no. 12, 4878–4887.10.1021/ie4043714Search in Google Scholar

[14] P. Babu, H. W. N. Ong and P. Linga, A systematic kinetic study to evaluate the effect of tetrahydrofuran on the clathrate process for pre-combustion capture of carbon dioxide, Energy 94 (2016), 431–442.10.1016/j.energy.2015.11.009Search in Google Scholar

[15] P. Babu, et al., Thermodynamic and kinetic verification of tetra-n-butyl ammonium nitrate (TBANO3) as a promoter for the clathrate process applicable to precombustion carbon dioxide capture, Environ. Sci. Technol. 48 (2014), no. 6, 3550–3558.10.1021/es4044819Search in Google Scholar PubMed

[16] A. Fukumoto, et al., Modeling of the dissociation conditions of H2+ CO2 semiclathrate hydrate formed with TBAB, TBAC, TBAF, TBPB, and TBNO3 salts. Application to CO2 capture from syngas, Int. J. Hydrog. Energy 40 (2015), no. 30, 9254–9266.10.1016/j.ijhydene.2015.05.139Search in Google Scholar

[17] L. C. Ho, et al., HBGS (hydrate based gas separation) process for carbon dioxide capture employing an unstirred reactor with cyclopentane, Energy 63 (2013), 252–259.10.1016/j.energy.2013.10.031Search in Google Scholar

[18] S. Kim, et al., Guest gas enclathration in tetra-n-butyl ammonium chloride (TBAC) semiclathrates: Potential application to natural gas storage and CO2 capture, Appl. Energy 140 (2015), 107–112.10.1016/j.apenergy.2014.11.076Search in Google Scholar

[19] R. Kumar, H.-j. Wu and P. Englezos, Incipient hydrate phase equilibrium for gas mixtures containing hydrogen, carbon dioxide and propane, Fluid Phase Equilib. 244 (2006), no. 2, 167–171.10.1016/j.fluid.2006.04.008Search in Google Scholar

[20] S. Li, et al., Semiclathrate hydrate phase equilibria for CO2 in the presence of tetra-n-butyl ammonium halide (bromide, chloride, or fluoride), J. Chem. Eng. Data 55 (2010), no. 9, 3212–3215.10.1021/je100059hSearch in Google Scholar

[21] Z. Liao, et al., Experimental and modeling study on phase equilibria of semiclathrate hydrates of tetra-n-butyl ammonium bromide+ CH4, CO2, N2, or gas mixtures, Ind. Eng. Chem. Res. 52 (2013), no. 51, 18440–18446.10.1021/ie402903mSearch in Google Scholar

[22] S. Park, et al., CO2 capture from simulated fuel gas mixtures using semiclathrate hydrates formed by quaternary ammonium salts, Environ. Sci. Technol. 47 (2013), no. 13, 7571–7577.10.1021/es400966xSearch in Google Scholar

[23] N. Ye and P. Zhang, Phase equilibrium conditions and carbon dioxide separation efficiency of tetra-n-butylphosphonium bromide hydrate, J. Chem. Eng. Data 59 (2014), no. 9, 2920–2926.10.1021/je500630rSearch in Google Scholar

[24] M. Manteghian, S. M. M. Safavi and A. Mohammadi, The equilibrium conditions, hydrate formation and dissociation rate and storage capacity of ethylene hydrate in presence of 1, 4-dioxane, Chem. Eng. J. 217 (2013), 379–384.10.1016/j.cej.2012.12.014Search in Google Scholar

[25] N. Mayoufi, et al., CO2 enclathration in hydrates of peralkyl-(ammonium/phosphonium) salts: stability conditions and dissociation enthalpies, J. Chem. Eng. Data 55 (2009), no. 3, 1271–1275.10.1021/je9006212Search in Google Scholar

[26] A. Mohammadi, M. Manteghian and A. H. Mohammadi, Dissociation data of semiclathrate hydrates for the systems of tetra-n-butylammonium fluoride (TBAF)+ methane+ water, TBAF+ carbon dioxide+ water, and TBAF+ nitrogen+ water, J. Chem. Eng. Data 58 (2013), no. 12, 3545–3550.10.1021/je4008519Search in Google Scholar

[27] T. Makino, et al., Thermodynamic stabilities of tetra-n-butyl ammonium chloride+ H2, N2, CH4, CO2, or C2H6 semiclathrate hydrate systems, J. Chem. Eng. Data 55 (2009), no. 2, 839–841.10.1021/je9004883Search in Google Scholar

[28] A. H. Mohammadi, et al., Phase equilibria of semiclathrate hydrates of CO2, N2, CH4, or H2+ tetra-n-butylammonium bromide aqueous solution, J. Chem. Eng. Data 56 (2011), no. 10, 3855–3865.10.1021/je2005159Search in Google Scholar

[29] A. Joshi, P. Mekala and J. S. Sangwai, Modeling phase equilibria of semiclathrate hydrates of CH 4, CO 2 and N 2 in aqueous solution of tetra-n-butyl ammonium bromide, J. Nat. Gas Chem. 21 (2012), no. 4, 459–465.10.1016/S1003-9953(11)60391-5Search in Google Scholar

[30] X.-S. Li, et al., Equilibrium hydrate formation conditions for the mixtures of CO2+ H2+ tetrabutyl ammonium bromide, J. Chem. Eng. Data 55 (2009), no. 6, 2180–2184.10.1021/je900758tSearch in Google Scholar

[31] A. H. Mohammadi and D. Richon, Phase equilibria of semi-clathrate hydrates of tetra-n-butylammonium bromide+ hydrogen sulfide and tetra-n-butylammonium bromide+ methane, J. Chem. Eng. Data 55 (2009), no. 2, 982–984.10.1021/je9004257Search in Google Scholar

[32] E. Y. Aladko, et al., Double clathrate hydrates of tetrabutylammonium fluoride+ helium, neon, hydrogen and argon at high pressures, J. Incl. Phenom. Macrocycl. Chem. 68 (2010), no. 3–4, 381–386.10.1007/s10847-010-9797-1Search in Google Scholar

[33] S. Lee, et al., Phase equilibria of semiclathrate hydrate for nitrogen in the presence of tetra-n-butylammonium bromide and fluoride, J. Chem. Eng. Data 55 (2010), no. 12, 5883–5886.10.1021/je100886bSearch in Google Scholar

[34] S. Fan, et al., Efficient capture of CO2 from simulated flue gas by formation of TBAB or TBAF semiclathrate hydrates, Energy Fuels 23 (2009), no. 8, 4202–4208.10.1021/ef9003329Search in Google Scholar

[35] T. Rodionova, et al., The heats of fusion of tetrabutylammonium fluoride ionic clathrate hydrates, J. Incl. Phenom. Macrocycl. Chem. 61 (2008), no. 1–2, 107–111.10.1007/s10847-007-9401-5Search in Google Scholar

[36] J. Sakamoto, et al., Thermodynamic and Raman spectroscopic studies on hydrogen+ tetra-n-butyl ammonium fluoride semi-clathrate hydrates, Chem. Eng. Sci. 63 (2008), no. 24, 5789–5794.10.1016/j.ces.2008.08.026Search in Google Scholar

[37] V. Y. Komarov, et al., The cubic superstructure-I of tetrabutylammonium fluoride (C 4 H 9) 4 NF · 29.7 H 2 O clathrate hydrate, J. Incl. Phenom. Macrocycl. Chem. 59 (2007), no. 1–2, 11–15.10.1007/s10847-006-9151-9Search in Google Scholar

[38] M. Kwaterski and J.-M. Herri, Thermodynamic modelling of gas semi-clathrate hydrates using the electrolyte NRTL model, in: 7th International Conference on Gas Hydrates (ICGH 2011), (2011).Search in Google Scholar

[39] M. Kwaterski and J.-M. Herri, Modelling of gas clathrate hydrate equilibria using the electrolyte non-random two-liquid (eNRTL) model, Fluid Phase Equilib. 371 (2014), 22–40.10.1016/j.fluid.2014.02.032Search in Google Scholar

[40] A. Eslamimanesh, A. H. Mohammadi and D. Richon, Thermodynamic modeling of phase equilibria of semi-clathrate hydrates of CO 2, CH 4, or N 2+ tetra-n-butylammonium bromide aqueous solution, Chem. Eng. Sci. 81 (2012), 319–328.10.1016/j.ces.2012.07.006Search in Google Scholar

[41] P. Paricaud, Modeling the dissociation conditions of salt hydrates and gas semiclathrate hydrates: application to lithium bromide, hydrogen iodide, and tetra-n-butylammonium bromide+ carbon dioxide systems, J. Phys. Chem. B 115 (2010), no. 2, 288–299.10.1021/jp1067457Search in Google Scholar PubMed

[42] X.-S. Li, et al., Equilibrium hydrate formation conditions for the mixtures of CO2 + H2 + tetrabutyl ammonium bromide, J. Chem. Eng. Data 55 (2010), no. 6, 2180–2184.10.1021/je900758tSearch in Google Scholar

[43] M. Mesbah, E. Soroush and M. Rezakazemi, Modeling dissociation pressure of semi-clathrate hydrate systems containing CO2, CH4, N2, and H2S in the presence of tetra-n-butyl ammonium bromide, J. Non-Equilib. Thermodyn. 44 (2019), no. 1, 15–28. https://doi.org/10.1515/jnet-2018-0015.10.1515/jnet-2018-0015Search in Google Scholar

[44] G.-J. Chen and T.-M. Guo, A new approach to gas hydrate modelling, Chem. Eng. J. 71 (1998), no. 2, 145–151.10.1016/S1385-8947(98)00126-0Search in Google Scholar

[45] J. A. Nelder and R. Mead, A simplex method for function minimization, Comput. J. 7 (1965), no. 4, 308–313.10.1093/comjnl/7.4.308Search in Google Scholar

[46] Y. A. Dyadin and K. Udachin, Clathrate formation in wateer-peralkylonium salts systems, in: Clathrate Compounds, Molecular Inclusion Phenomena, and Cyclodextrins, Springer (1984), 61–72.10.1007/978-94-009-5376-5_4Search in Google Scholar

[47] A. Fukumoto, et al., Modeling the dissociation conditions of carbon dioxide+ TBAB, TBAC, TBAF, and TBPB semiclathrate hydrates, J. Chem. Eng. Data 59 (2014), no. 10, 3193–3204.10.1021/je500243kSearch in Google Scholar

[48] R. McMullan, M. Bonamico and G. Jeffrey, Polyhedral clathrate hydrates. V. structure of the tetra‐n‐butyl ammonium fluoride hydrate, J. Chem. Phys. 39 (1963), no. 12, 3295–3310.10.1063/1.1734193Search in Google Scholar

[49] J. M. Prausnitz, R. N. Lichtenthaler and E. G. de Azevedo, Molecular Thermodynamics of Fluid-Phase Equilibria, Pearson Education, 1998.Search in Google Scholar

[50] L.-l. Shi and D.-q. Liang, Thermodynamic model of phase equilibria of tetrabutyl ammonium halide (fluoride, chloride, or bromide) plus methane or carbon dioxide semiclathrate hydrates, Fluid Phase Equilib. 386 (2015), 149–154.10.1016/j.fluid.2014.12.004Search in Google Scholar

[51] S. Shahsavari, et al., A simple group contribution correlation for modeling the surface tension of pure ionic liquids, J. Mol. Liq. 265 (2018), 292–298. https://doi.org/10.1016/j.molliq.2018.06.004.10.1016/j.molliq.2018.06.004Search in Google Scholar

[52] M. Mesbah, E. Soroush and M. R. Kakroudi, Predicting physical properties (viscosity, density, and refractive index) of ternary systems containing 1-octyl-3-methyl-imidazolium bis (trifluoromethylsulfonyl) imide, esters and alcohols at 298.15 K and atmospheric pressure, using rigorous classification techniques, J. Mol. Liq. 225 (2017), 778–787.10.1016/j.molliq.2016.11.004Search in Google Scholar

[53] M. Mesbah, et al., Prediction of phase equilibrium of CO2/cyclic compound binary mixtures using a rigorous modeling approach, J. Supercrit. Fluids 90 (2014), 110–125.10.1016/j.supflu.2014.03.009Search in Google Scholar

[54] P. J. Rousseeuw and A. M. Leroy, Robust Regression and Outlier Detection, 589, Wiley.com, 2005.Search in Google Scholar

[55] E. Soroush, et al., Prediction of methane uptake on different adsorbents in adsorbed natural gas technology using a rigorous model, Energy Fuels 28 (2014), no. 10, 6299–6314.10.1021/ef501550pSearch in Google Scholar

[56] E. Soroush, et al., Evolving a robust modeling tool for prediction of natural gas hydrate formation conditions, J. Unconv. Oil Gas Resour. 12 (2015), 45–55.10.1016/j.juogr.2015.09.002Search in Google Scholar

Received: 2018-10-29
Revised: 2018-12-22
Accepted: 2019-01-07
Published Online: 2019-02-16
Published in Print: 2019-04-26

© 2019 Walter de Gruyter GmbH, Berlin/Boston

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