Theoretical Study of Thermodynamic Stability Zone of Gas Hydrates Formed from Sea Water

Abstract:

In this work we used a combination of molecular dynamic simulation and statistical thermodynamic theory in order to obtain stability region of propane hydrates formed from sea water. MD simulation were used to get thermodynamic properties of liquid water phase, while statistical thermodynamic theory were applied for solid hydrate phase. We reconstructed phase equilibrium line ‘sea water – hydrate – gas’ and according to our calculations the temperature shift of this line is about 3^◦. Moreover, we have shown a possibility to obtain thermodynamic parameters of salt water directly from MD simulations with sufficient accuracy.

• Periodical: Materials Science Forum (Volume 1086)
• Pages: 175-180
• DOI: https://doi.org/10.4028/p-9r9e8k
• Online since: April 2023
• Authors: R.K. Zhdanov*, K.V. Gets, Y.Y. Bozhko, V.R. Belosludov
• Keywords: Molecular Dynamic Simulation, Propane Hydrates, Thermodynamic Stability

References

[1] S.A. Kalogirou, Progress in Energy and Combustion Science. 31 (2005) 242–281.

[2] H. Fakharian, H. Ganji and A. Naderifar, Journal of Environmental Chemical Engineering. 5 (2017) 4269–4273.

[3] H. Xu, M.N. Khan, C.J. Peters, E.D. Sloan and C.A. Koh, Journal of Chemical & Engineering Data. 63 (2018) 1081–1087.

[4] E.D. Sloan and C. Koh, Clathrate Hydrates of Natural Gases, Third Edition Chemical Industries, Taylor & Francis (2007).

[5] T. Yagasaki, M. Matsumoto, Y. Andoh, S. Okazaki and H. Tanaka, The Journal of Physical Chemistry B. 118 (2014) 11797–11804.

DOI: 10.1021/jp507978u

[6] Y. Chen, C. Chen and A.K. Sum, Crystal Growth & Design. 21 (2021) 960–973.

[7] P. Englezos, Industrial & Engineering Chemistry Research. 31 (1992) 2232–2237.

[8] Z. Duan and R. Sun, American Mineralogist. 91 (2006) 1346–1354.

[9] V.R. Belosludov, O.S. Subbotin, D.S. Krupskii, R.V. Belosludov, Y. Kawazoe and J. Kudoh, Mat. Trans. 48 (2007) 704–710.

DOI: 10.2320/matertrans.48.704

[10] O.S. Subbotin, T.P. Adamova, R.V. Belosludov, H. Mizuseki, Y. Kawazoe, J. Kudoh, P.M. Rodger and V.R. Belosludov, J. Chem. Phys. 131 (2009) 114507.

DOI: 10.1063/1.3212965

[11] R.K. Zhdanov, K.V. Gets, R.V. Belosludov, O.S. Subbotin, Y.Y. Bozhko and V.R. Belosludov, Fluid Phase Equilib. 434 (2017) 87–92.

DOI: 10.1016/j.fluid.2016.11.030

[12] R.V. Belosludov, Y.Y. Bozhko, R.K. Zhdanov, O.S. Subbotin, Y. Kawazoe and V.R. Belosludov, Fluid Phase Equilibria, special Issue: Gas Hydrates and Semiclathrate Hydrates. 413 (2016) 220–228.

DOI: 10.1016/j.fluid.2016.03.011

[13] R. Zhdanov, O. Subbotin, L.J. Chen and V. Belosludov, Int. J. Comput. Mat. Sci. Eng. 1 (2012) 1250017.

[14] M.D. Jager, A.L. Ballard and E.D. Sloan, Fluid Phase Equilib. 211 (2003) 85–107.

[15] T.C.W. Mak and R.K. McMullan, J. Chem. Phys. 42 (1965) 2732–2737.

[16] J.D. Bernal and R.H. Fowler, J. Chem. Phys. 1 (1933) 515–548.

[17] L.S. Tee, S. Gotoh and W.E. Stewart, Industrial & Engineering Chemistry Fundamentals. 5 (1966) 356–363.

[18] S. Plimpton, Journal of Computational Physics. 117 (1995) 1–19.

[19] S. Nosé, Molecular Physics. 52 (1984) 255–268.

[20] W.G. Hoover, Phys. Rev. A 31(3) (1985) 1695–1697.

[21] D. Frenkel, Molecular Dynamics Simulation of Statistical - Mechanical Systems, ed Giccotti G and Hoover W G, Amsterdam: North-Holland, 1986, p.151.

[22] R.K. Zhdanov, T.P. Adamova, O.S. Subbotin, A.A. Pomeranskii, V.R. Belosludov, V.R. Dontsov and V.E. Nakoryakov, Journal of Engineering Thermophysics. 19 (2010) 282–288.

DOI: 10.1134/s1810232810040041

[23] W.M. Deaton and E.M. Frost Jr, Gas hydrates and their relation to the operation of natural-gas pipe lines, American Gas Association (1946).

[24] H. Kubota, K. Shimizu, Y. Tanaka and T. Makita, Journal of Chemical Engineering of Japan. 17 (1984) 423–429.

[25] A.H. Mohammadi, W. Afzal and D. Richon, The Journal of Chemical Thermodynamics. 40 (2008) 1693–1697.

[26] H.-Q. He, Y.-W. Chang, W.-M. Xu, Study on the Aromatic Transesterification Reaction Catalyzed by Phosphotungstic Acid, Lett. Org. Chem. 12 (2015) 280-282.

DOI: 10.2174/1570178612666150115235650

[27] J.S. Ruso, N. Rajendiran, R.S. Kumaran, Metal-free synthesis of aryl esters by coupling aryl carboxylic acids and aryl boronic acids, Tetrahedron Lett. 55 (2014) 2345-2347.

DOI: 10.1016/j.tetlet.2014.02.079

[28] S.S. Mahajan, B.B. Idage, N.N. Chavan, S. Sivaram, Aromatic polyesters via transesterification of dimethylterephthalate/isophthalate with bisphenol-A, J. Appl. Polym. Sci. 61 (1996) 2297-2304.

DOI: 10.1002/(sici)1097-4628(19960926)61:13<2297::aid-app8>3.0.co;2-7

[29] C. Berti, V. Bonora, F. Pilati, M. Fiorini, Synthesis of aromatic polyesters based on bisphenol A and phthalic acids. A new preparative process, Macromolecules 24 (1991) 5269-5272.

DOI: 10.1021/ma00019a007

[30] T.-S. Chung, S.-X. Cheng, Effect of catalysts on thin-film polymerization of thermotropic liquid crystalline copolyester, J. Polym. Sci. Pol. Chem. 38 (2000) 1257-1269.

DOI: 10.1002/(sici)1099-0518(20000415)38:8<1257::aid-pola9>3.0.co;2-9

[31] A.I. Akhmetshina, E.K. Ignat'eva, T.R. Deberdeev, L.K. Karimova, Yu.N. Yuminova, A.A. Berlin, R.Ya. Deberdeev, Thermotropic Liquid Crystalline Polyesters with Mesogenic Fragments Based on the p-Oxybenzoate Unit, Polym. Sci. Ser. D 12 (2019) 427–434.

DOI: 10.1134/s1995421219040026

[32] J.Y. Kim, Carbon Nanotube-Reinforced Thermotropic Liquid Crystal Polymer Nanocomposites, Materials 2 (2009) 1955-1974.

DOI: 10.3390/ma2041955

[33] S. Saikrasun, O. Wongkalasin, Thermal decomposition kinetics of thermotropic liquid crystalline p-hydroxy benzoic acid/poly(ethylene terephthalate) copolyester, Polymer Degradation and Stability 88 (2005) 300-308.

DOI: 10.1016/j.polymdegradstab.2004.11.004

[34] J.Y. Kim, S.H. Kim, In Situ fibril formation of thermotropic liquid crystal polymer in polyesters blends, J. Polym. Sci. Pol. Phys. 43 (2005) 3600-3610.

DOI: 10.1002/polb.20626

[35] E. Fekete, E. Földes, B. Pukánszky, Effect of molecular interactions on the miscibility and structure of polymer blends, Eur. Polym. J. 41 (2005) 727-736.

DOI: 10.1016/j.eurpolymj.2004.10.038

[36] L.A. Suleymanova, K.А. Kara, K.A. Suleymanov, A.V. Pyrvu, D.D. Netsvet, N.P. Lukuttsova, The topology of the dispersed phase in gas concrete, Middle East Journal of Scientific Research. 10 (2013) 1492-1498.

[37] N. Lukuttsova, A. Pykin, Y. Kleymenicheva, A. Suglobov, R. Efremochkin, Nano-additives for composite building materials and their environmental SAFETY, International Journal of Applied Engineering Research. 11 (2016) 7561-7565.

[38] N. Lukuttsova, A. Pashayan, E. Khomyakova, L. Suleymanova, Yu. Kleymenicheva, The use of additives based on industrial wastes for concrete, International Journal of Applied Engineering Research. 11 (2016) 7566-7570.

[39] L. Evelson, N. Lukuttsova, Application of statistical and multi-fractal models for parameter optimization of nanomodified concrete, International Journal of Applied Engineering Research. 10 (2015) 27.

[40] A. Lukash, N. Lukutsova, N. Minko, Determination of the thermal conductivity of wood insulation materials in conditions of non-stationary heat transferInternational, Journal of Applied Engineering Research. 22 (2014) 15791.

[41] N. Lukuttsova, A. Ustinov, Concrete modified by additive based on biosilicated nanotubes, International Journal of Applied Engineering Research. 19 (2015) 40457-40460.

[42] R. Fediuk, A. Pak, V. Ginevskiy, N. Stoyushko, N. Gladkova, Environmental Hazard of Some Types of Expanded Polystyrene, IOP Conference Series: Earth and Environmental Science. 115 (2018) 12007.

DOI: 10.1088/1755-1315/115/1/012007

[43] N.P. Lukuttsova, E.G. Karpikov, S.N. Golovin, Highly-Dispersed Wollastonite-Based Additive and its Effect on Fine Concrete Strength, Solid State Phenomena. 284 (2018) 1005-1011.

DOI: 10.4028/www.scientific.net/ssp.284.1005

[44] E.G. Karpikov, N.P. Lukuttsova, E.A. Bondarenko, V.V. Klyonov, A.E. Zajcev, Effective Fine-Grained Concrete with High-Dispersed Additive Based on the Natural Mineral Wollastonite, FarEastСon - Materials and Construction: Materials International Scientific Conference «FarEastCon». 945 (2018) 85-90.

DOI: 10.4028/www.scientific.net/msf.945.85

[45] E.G. Karpikov, N.P. Lukuttsova, E.A. Bondarenko, Effective Highly Dispersed Additive for Concretes on the Basis of Natural Mineral Raw Materials, FarEastСon - Materials and Construction: Materials International Scientific Conference «FarEastCon». 992 (2019) 168-172.

DOI: 10.4028/www.scientific.net/msf.992.168

[46] V.V. Dezhin, V.N. Nechaev, A.M. Roshchupkin, Generalized dislication susceptibility in a crystal with soft mode, Fizika Tverdogo Tela. 32 (1990) 810-817.

[47] V.V. Dezhin, V.N. Nechaev, A.M. Roshchupkin, Generalized susceptibility of dislocations in ferroelectrics and ferromagnetics, Z. für Kristallographie. 193 (1990) 175-197.

DOI: 10.1524/zkri.1990.193.3-4.175

[48] I.L. Bataronov, V.V. Dezhin, V.N. Nechaev, Dynamic characteristics of dislocations in soft-mode crystals, Bull. Russian Academy Sciences: Physics. 62 (1998) 1223-1227.

[49] V.N. Nechaev, V.V. Dezhin, The bending vibrations equation of a screw dislocation in ferroelastic near the phase transition point, Vestnik Tambovskogo Universiteta. Ser.: Estestv. i tehnich. nauki. 21(3) (2016) 1188-1190.

DOI: 10.20310/1810-0198-2016-21-3-1188-1190

[50] V.V. Dezhin, V.N. Nechaev, Generalized susceptibility of a screw dislocation in ferroelastics near structural phase transition, J. Phys.: Conf. Ser. 1391 (2019) 012161.

DOI: 10.1088/1742-6596/1391/1/012161

[51] E. Kröner, Der fundamentale Zusammenhang zwischen Versetzungsdichte und Spannungsfunktionen, Z. Phys. 142 (1955) 463-475.

DOI: 10.1007/bf01375082

[52] L.D. Landau, E.M. Lifshitz, Course of Theoretical Physics, Vol 7, Theory of Elasticity, Butterworth-Heinemann, Oxford, 1986.

[53] I.L. Bataronov, V.V. Dezhin, On the natural small vibrations of dislocation in an isotropic medium, J. Phys.: Conf. Ser. 936 (2017) 012035.

DOI: 10.1088/1742-6596/936/1/012035