Molecular simulation study on the evolution process of hydrate residual structures into hydrate

doi:10.1016/j.cjche.2023.12.023

Chinese Journal of Chemical Engineering ›› 2024, Vol. 69 ›› Issue (5): 79-91.DOI: 10.1016/j.cjche.2023.12.023

Previous Articles Next Articles

Molecular simulation study on the evolution process of hydrate residual structures into hydrate

Liwei Cheng^1,2,5, Yunfei Li^1,5, Jinlong Cui^2,3, Huibo Qin^2,4, Fulong Ning^1,5, Bei Liu², Guangjin Chen²

1. Faculty of Engineering, China University of Geosciences, Wuhan 430074, China;
2. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China;
3. College of Science, Nanchang Institute of Technology, Nanchang 330099, China;
4. School of Chemical Engineering, Guangdong University of Petrochemical Technology, Maoming 525000, China;
5. National Center for International Research on Deep Earth Drilling and Resource Development, China University of Geosciences (Wuhan), Wuhan 430074, China

Received:2023-09-29 Revised:2023-11-26 Online:2024-07-01 Published:2024-05-28
Contact: Liwei Cheng,E-mail:chengliwei@cug.edu.cn;Bei Liu,E-mail:liub@cup.edu.cn
Supported by:
Financial support from the National Natural Science Foundation of China (22208329, 22178378, 22127812, 21908116 and U19B2005) and Jiangxi Provincial Natural Science Foundation of China (20232BAB213044) are gratefully acknowledged.

Molecular simulation study on the evolution process of hydrate residual structures into hydrate

Liwei Cheng^1,2,5, Yunfei Li^1,5, Jinlong Cui^2,3, Huibo Qin^2,4, Fulong Ning^1,5, Bei Liu², Guangjin Chen²

1. Faculty of Engineering, China University of Geosciences, Wuhan 430074, China;
2. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China;
3. College of Science, Nanchang Institute of Technology, Nanchang 330099, China;
4. School of Chemical Engineering, Guangdong University of Petrochemical Technology, Maoming 525000, China;
5. National Center for International Research on Deep Earth Drilling and Resource Development, China University of Geosciences (Wuhan), Wuhan 430074, China

通讯作者: Liwei Cheng,E-mail:chengliwei@cug.edu.cn;Bei Liu,E-mail:liub@cup.edu.cn
基金资助:
Financial support from the National Natural Science Foundation of China (22208329, 22178378, 22127812, 21908116 and U19B2005) and Jiangxi Provincial Natural Science Foundation of China (20232BAB213044) are gratefully acknowledged.

Abstract

Abstract: The clathrate hydrate memory effect is a fascinating phenomenon with potential applications in carbon capture, utilization and storage (CCUS), gas separation, and gas storage as it can accelerate the secondary formation of clathrate hydrate. However, the underlying mechanism of this effect remains unclear. To gain a better understanding of the mechanism, we conducted molecular dynamic simulations to simulate the initial formation and reformation processes of methane hydrate. In this work, we showed the evolution process of hydrate residual structures into hydrate cages. The simulation results indicate that the residual structures are closely related to the existence of hydrate memory effect, and the higher the contribution of hydrate dissociated water to the hydrate nucleation process, the faster the hydrate nucleation. After hydrate dissociation, the locally ordered structures still exist after hydrate dissociation and can promote the formation of cluster structures, thus accelerating hydrate nucleation. Additionally, the nucleation process of hydrate and the formation process of clusters are inseparable. The size of clusters composed of cup-cage structures is critical for hydrate nucleation. The residence time at high temperature after hydrate decomposition will affect the strength of the hydrate memory effect. Our simulation results provide microscopic insights into the occurrence of the hydrate memory effect and shed light on the hydrate reformation process at the molecular scale.

Key words: Memory effect, Molecular simulation, Hydrate reformation, Residual structures

摘要： The clathrate hydrate memory effect is a fascinating phenomenon with potential applications in carbon capture, utilization and storage (CCUS), gas separation, and gas storage as it can accelerate the secondary formation of clathrate hydrate. However, the underlying mechanism of this effect remains unclear. To gain a better understanding of the mechanism, we conducted molecular dynamic simulations to simulate the initial formation and reformation processes of methane hydrate. In this work, we showed the evolution process of hydrate residual structures into hydrate cages. The simulation results indicate that the residual structures are closely related to the existence of hydrate memory effect, and the higher the contribution of hydrate dissociated water to the hydrate nucleation process, the faster the hydrate nucleation. After hydrate dissociation, the locally ordered structures still exist after hydrate dissociation and can promote the formation of cluster structures, thus accelerating hydrate nucleation. Additionally, the nucleation process of hydrate and the formation process of clusters are inseparable. The size of clusters composed of cup-cage structures is critical for hydrate nucleation. The residence time at high temperature after hydrate decomposition will affect the strength of the hydrate memory effect. Our simulation results provide microscopic insights into the occurrence of the hydrate memory effect and shed light on the hydrate reformation process at the molecular scale.

关键词: Memory effect, Molecular simulation, Hydrate reformation, Residual structures

Liwei Cheng, Yunfei Li, Jinlong Cui, Huibo Qin, Fulong Ning, Bei Liu, Guangjin Chen. Molecular simulation study on the evolution process of hydrate residual structures into hydrate[J]. Chinese Journal of Chemical Engineering, 2024, 69(5): 79-91.

References

[1] E.D. Sloan Jr, C.A. Koh, C.A. Koh, Clathrate Hydrates of Natural Gases. Boca Raton:CRC Press,(2007).
[2] N.N. Nguyen, A.V. Nguyen, The dual effect of sodium halides on the formation of methane gas hydrate, Fuel 156(2015)87-95.
[3] Y.L. Li, N.Y. Wu, D.L. Gao, Q. Chen, C.L. Liu, D.Y. Yang, Y.R. Jin, F.L. Ning, M.J. Tan, G.W. Hu, Optimization and analysis of gravel packing parameters in horizontal wells for natural gas hydrate production, Energy 219(2021)119585.
[4] Y.L. Li, L. Dong, N.Y. Wu, A. Nouri, H.L. Liao, Q. Chen, J.Y. Sun, C.L. Liu, Influences of hydrate layered distribution patterns on triaxial shearing characteristics of hydrate-bearing sediments, Eng. Geol. 294(2021)106375.
[5] P. Ndlovu, S. Babaee, P. Naidoo, Review on CH₄-CO₂ replacement for CO₂ sequestration and CH₄/CO₂ hydrate formation in porous media, Fuel 320(2022)123795.
[6] Y.C. Song, S.J. Wang, Z.C. Cheng, M.X. Huang, Y. Zhang, J.N. Zheng, L.L. Jiang, Y. Liu, Dependence of the hydrate-based CO₂ storage process on the hydrate reservoir environment in high-efficiency storage methods, Chem. Eng. J. 415(2021)128937.
[7] A. Kumar, H.P. Veluswamy, R. Kumar, P. Linga, Direct use of seawater for rapid methane storage via clathrate (sII) hydrates, Appl. Energy 235(2019)21-30.
[8] P. Xiao, B.C. Dong, J. Li, H.L. Zhang, G.J. Chen, C.Y. Sun, X. Huang, An approach to highly efficient filtration of methane hydrate slurry for the continuous hydrate production, Energy 259(2022)124892.
[9] J. Mok, W. Choi, Y. Seo, Theoretically achievable efficiency of hydrate-based desalination and its significance for evaluating kinetic desalination performance of gaseous hydrate formers, Desalination 524(2022)115487.
[10] C.G. Xu, W.J. Xie, G.S. Chen, X.X. Yan, J. Cai, Z.Y. Chen, X.S. Li, Study on the influencing factors of gas consumption in hydrate-based CO₂ separation in the presence of CP by Raman analysis, Energy 198(2020)117316.
[11] G. Xu, C.G. Xu, M. Wang, J. Cai, Z.Y. Chen, X.S. Li, Influence of nickel foam on kinetics and separation efficiency of hydrate-based Carbon dioxide separation, Energy 231(2021)120826.
[12] A. Hassanpouryouzband, E. Joonaki, M. Vasheghani Farahani, S. Takeya, C. Ruppel, J.H. Yang, N.J. English, J.M. Schicks, K. Edlmann, H. Mehrabian, Z.M. Aman, B. Tohidi, Gas hydrates in sustainable chemistry, Chem. Soc. Rev. 49(15)(2020)5225-5309.
[13] M.T. Chen, Y.L. Li, Y.J. Zhang, M.H. Qi, N.Y. Wu, Recent advances in creep behaviors characterization for hydrate-bearing sediment, Renew. Sustain. Energy Rev. 183(2023)113434.
[14] The Bakerian Lecture. On some of the combinations of oxymuriatic gas and oxygene, and on the chemical relations of these principles, to inflammable bodies, Phil. Trans. R. Soc. 101(1811)1-35. http://doi.org/10.1098/rstl.1811.0001.
[15] R.K. McMullan, G.A. Jeffrey, Polyhedral clathrate hydrates. IX. structure of ethylene oxide hydrate, J. Chem. Phys. 42(8)(1965)2725-2732.
[16] T.C.W. Mak, R.K. McMullan, Polyhedral clathrate hydrates. X. structure of the double hydrate of tetrahydrofuran and hydrogen sulfide, J. Chem. Phys. 42(8)(1965)2732-2737.
[17] J.A. Ripmeester, J.S. Tse, C.I. Ratcliffe, B.M. Powell, A new clathrate hydrate structure, Nature 325(1987)135-136.
[18] J.M. Schicks, Gas hydrates in nature and in the laboratory:Necessary requirements for formation and properties of the resulting hydrate phase, ChemTexts 8(2)(2022)13.
[19] C.A. Koh, E.D. Sloan, A.K. Sum, D.T. Wu, Fundamentals and applications of gas hydrates, Annu. Rev. Chem. Biomol. Eng. 2(2011)237-257.
[20] E.D. Sloan, S. Subramanian, P.N. Matthews, J.P. Lederhos, A.A. Khokhar, Quantifying hydrate formation and kinetic inhibition, Ind. Eng. Chem. Res. 37(8)(1998)3124-3132.
[21] S. Takeya, A. Hori, T. Hondoh, T. Uchida, Freezing-memory effect of water on nucleation of CO₂ hydrate crystals, J. Phys. Chem. B 104(17)(2000)4164-4168.
[22] Y.F. Makogon, Hydrates of Hydrocarbons, Texas A&M. University.(1997).
[23] J.S. Parent, P. Bishnoi, Investigations into the nucleation behaviour of methane gas hydrates, Chem. Eng. Commun. 144(1)(1996)51-64.
[24] H. Sefidroodi, E. Abrahamsen, M.A. Kelland, Investigation into the strength and source of the memory effect for cyclopentane hydrate, Chem. Eng. Sci. 87(2013)133-140.
[25] C. Giavarini, F. Maccioni, M.L. Santarelli, Formation kinetics of propane hydrates, Ind. Eng. Chem. Res. 42(7)(2003)1517-1521.
[26] J.F. Zhao, C.J. Wang, M.J. Yang, W.G. Liu, K. Xu, Y. Liu, Y.C. Song, Existence of a memory effect between hydrates with different structures (I, II, and H), J. Nat. Gas Sci. Eng. 26(2015)330-335.
[27] H.P. Veluswamy, G. Bhattacharjee, J.X. Liao, P. Linga, Macroscopic kinetic investigations on mixed natural gas hydrate formation for gas storage application, Energy Fuels 34(12)(2020)15257-15269.
[28] M.J. Yang, H. Zhou, P.F. Wang, Y.C. Song, Effects of additives on continuous hydrate-based flue gas separation, Appl. Energy 221(2018)374-385.
[29] Y.C. Song, P.F. Wang, L.L. Jiang, Y.C. Zhao, M.J. Yang, Methane hydrate formation/reformation in three experimental modes:A preliminary investigation of blockage prevention during exploitation, J. Nat. Gas Sci. Eng. 27(2015)1814-1820.
[30] W. Ke, G.J. Chen, D.Y. Chen, Methane-propane hydrate formation and memory effect study with a reaction kinetics model, Prog. React. Kinet. Mech. 45(2020)146867832090162.
[31] H. Thompson, A.K. Soper, P. Buchanan, N. Aldiwan, J.L. Creek, C.A. Koh, Methane hydrate formation and decomposition:Structural studies via neutron diffraction and empirical potential structure refinement, J. Chem. Phys. 124(16)(2006)164508.
[32] M. Oshima, W. Shimada, S. Hashimoto, A. Tani, K. Ohgaki, Memory effect on semi-clathrate hydrate formation:A case study of tetragonal tetra-n-butyl ammonium bromide hydrate, Chem. Eng. Sci. 65(20)(2010)5442-5446.
[33] P. Buchanan, A.K. Soper, H. Thompson, R.E. Westacott, J.L. Creek, G. Hobson, C.A. Koh, Search for memory effects in methane hydrate:Structure of water before hydrate formation and after hydrate decomposition, J. Chem. Phys. 123(16)(2005)164507.
[34] P.M. Rodger, Methane hydrate:Melting and memory, Ann. N Y Acad. Sci. 912(1)(2000)474-482.
[35] H. Zeng, L.D. Wilson, V.K. Walker, J.A. Ripmeester, Effect of antifreeze proteins on the nucleation, growth, and the memory effect during tetrahydrofuran clathrate hydrate formation, J. Am. Chem. Soc. 128(9)(2006)2844-2850.
[36] H. Zeng, I.L. Moudrakovski, J.A. Ripmeester, V.K. Walker, Effect of antifreeze protein on nucleation, growth and memory of gas hydrates, AlChE. J. 52(9)(2006)3304-3309.
[37] T. Uchida, K. Yamazaki, K. Gohara, Generation of micro-and nano-bubbles in water by dissociation of gas hydrates, Korean J. Chem. Eng. 33(5)(2016)1749-1755.
[38] T. Uchida, K. Yamazaki, K. Gohara, Gas nanobubbles as nucleation acceleration in the gas-hydrate memory effect, J. Phys. Chem. C 120(47)(2016)26620-26629.
[39] C.X. Cheng, F. Wang, T. Qi, P.Y. Xu, Q.G. Zhang, Z.P. Zhang, C. He, J. Zhang, J.L. Zheng, J.F. Zhao, H.Q. Zhang, B. Xiao, Depressurization-induced changes in memory effect of hydrate reformation correlated with sediment morphology, Energy 217(2021)119374.
[40] N. Maeda, Interfacial nanobubbles and the memory effect of natural gas hydrates, J. Phys. Chem. C 122(21)(2018)11399-11406.
[41] Y.L. Li, N.Y. Wu, C.Q. He, Z.X. Sun, Z.C. Zhang, X.L. Hao, Q. Chen, Q.T. Bu, C.L. Liu, J.Y. Sun, Nucleation probability and memory effect of methane-propane mixed gas hydrate, Fuel 291(2021)120103.
[42] L.W. Cheng, J.L. Cui, Z. Li, B. Liu, S. Ban, G.J. Chen, Molecular dynamics simulation of the formation of methane hydrates in the presence of KHIs, Chem. Eng. Sci. 236(2021)116508.
[43] D.S. Bai, X.R. Zhang, G.J. Chen, W.C. Wang, Replacement mechanism of methane hydrate with carbon dioxide from microsecond molecular dynamics simulations, Energy Environ. Sci. 5(5)(2012)7033-7041.
[44] Q.B. Li, C. Liu, X. Chen, Molecular characteristics of dissociated water with memory effect from methane hydrates, Int. J. Mod. Phys. B 28(10)(2014)1450062.
[45] X. Zheng, L.W. Cheng, B. Liu, S. Ban, G.J. Chen, A molecular dynamic simulation on the memory effect of methane hydrate, J. Mol. Liq. 363(2022)119831.
[46] S. Plimpton, Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys. 117(1)(1995)1-19.
[47] J.D. Bernal, R.H. Fowler, A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions, J. Chem. Phys. 1(8)(1933)515-548.
[48] J.L. Abascal, E. Sanz, R. García Fernández, C. Vega, A potential model for the study of ices and amorphous water:TIP4P/Ice, J. Chem. Phys. 122(23)(2005)234511.
[49] S. Calero, D. Dubbeldam, R. Krishna, B. Smit, T.J.H. Vlugt, J.F.M. Denayer, J.A. Martens, T.L.M. Maesen, Understanding the role of sodium during adsorption:A force field for alkanes in sodium-exchanged faujasites, J. Am. Chem. Soc. 126(36)(2004)11377-11386.
[50] L.W. Cheng, K. Liao, Z. Li, J.L. Cui, B. Liu, F.G. Li, G.J. Chen, C.Y. Sun, The invalidation mechanism of kinetic hydrate inhibitors under high subcooling conditions, Chem. Eng. Sci. 207(2019)305-316.
[51] L.W. Cheng, Z. Li, J.L. Cui, R. Zhu, J. Li, H.B. Qin, B. Liu, G.J. Chen, F.L. Ning, The synergistic effect between imidazole reagents and kinetic hydrate inhibitors, J. Mol. Liq. 376(2023)121466.
[52] D.Y. Wu, S.H. Zhang, H.D. Zhang, X.X. Zhang, P.H. Sun, An experimental study on the characteristics of bulk nanobubbles generated by CO₂ hydrate dissociation, Fuel 318(2022)123640.
[53] M.R. Walsh, C.A. Koh, E.D. Sloan, A.K. Sum, D.T. Wu, Microsecond simulations of spontaneous methane hydrate nucleation and growth, Science 326(5956)(2009)1095-1098.
[54] L.C. Jacobson, V. Molinero, Can amorphous nuclei grow crystalline clathrates?The size and crystallinity of critical clathrate nuclei, J. Am. Chem. Soc. 133(16)(2011)6458-6463.
[55] R. Ma, H. Zhong, L.W. Li, J. Zhong, Y.G. Yan, J. Zhang, J.X. Liu, Molecular insights into the effect of a solid surface on the stability of a hydrate nucleus, J. Phys. Chem. C 124(4)(2020)2664-2671.
[56] J.X. Liu, J. Hou, J.F. Xu, H.Y. Liu, G. Chen, J. Zhang, Formation of clathrate cages of sI methane hydrate revealed by ab initio study, Energy 120(2017)698-704.

Molecular simulation study on the evolution process of hydrate residual structures into hydrate

Molecular simulation study on the evolution process of hydrate residual structures into hydrate

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Jie Zhang, Xingzhe Guo, Bing Lin, Guangzu Xiong, Hanshuang Wang, Min Zhang, Liwen Fan, Bingwen Li, Shuisheng Chen. Efficient adsorption separation of methane from C₂-C₃ hydrocarbons in a Co(II)-nodes metal-organic framework [J]. Chinese Journal of Chemical Engineering, 2024, 69(5): 192-198.
[2]	Yuwen Wei, Chunling Zhang, Yue Zhang, Lili Wang, Li Xia, Xiaoyan Sun, Shuguang Xiang. Design method of extractant for liquid-liquid extraction based on elements and chemical bonds [J]. Chinese Journal of Chemical Engineering, 2024, 68(4): 193-202.
[3]	Huan-Huan Yin, Yin-Lei Han, Xiao Yan, Yi-Xin Guan. Proanthocyanidins prevent tau protein aggregation and disintegrate tau filaments [J]. Chinese Journal of Chemical Engineering, 2023, 57(5): 63-71.
[4]	Qiaoqiao Liu, Guihong Lin, Jian Zhou, Liangliang Huang, Chang Liu. Hydrogen-bond mediated and concentrate-dependent NaHCO₃ crystal morphology in NaHCO₃–Na₂CO₃ aqueous solution: Experiments and computer simulations [J]. Chinese Journal of Chemical Engineering, 2023, 55(3): 49-58.
[5]	Baodong Zhao, Yinglei Wang, Fulei Gao, Yajing Liu, Weixiao Liu, Feng Ding. Understanding the alkyl effect of geminal dinitropropyl ester energetic plasticizers on hydroxyl terminated polybutadiene (HTPB): Simultaneous tuning on low temperature behavior and processability [J]. Chinese Journal of Chemical Engineering, 2023, 54(2): 364-371.
[6]	Mengjin Zhou, Yanli Zhang, Ke Xue, Haixia Li, Zhaoyou Zhu, Peizhe Cui, Yinglong Wang, Jingwei Yang. Separation of fuel additives based on mechanism analysis and thermodynamic phase behavior [J]. Chinese Journal of Chemical Engineering, 2023, 64(12): 168-176.
[7]	Peng Yang, Shengzhe Jia, Yan Wang, Zongqiu Li, Songgu Wu, Jingkang Wang, Junbo Gong. Dissolution behavior, thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation [J]. Chinese Journal of Chemical Engineering, 2023, 53(1): 260-269.
[8]	Hojatollah Moradi, Hedayat Azizpour, Hossein Bahmanyar, Mohammad Emamian. Molecular dynamic simulation of carbon dioxide, methane, and nitrogen adsorption on Faujasite zeolite [J]. Chinese Journal of Chemical Engineering, 2022, 43(3): 70-76.
[9]	Tongan Yan, Minman Tong, Qingyuan Yang, Dahuan Liu, Yandong Guo, Chongli Zhong. Large-scale simulations of CO₂ diffusion in metal-organic frameworks with open Cu sites [J]. Chinese Journal of Chemical Engineering, 2022, 42(2): 1-9.
[10]	Puxu Liu, Yong Wang, Yang Chen, Xiaoqing Wang, Jiangfeng Yang, Libo Li, Jinping Li. Stable titanium metal-organic framework with strong binding affinity for ethane removal [J]. Chinese Journal of Chemical Engineering, 2022, 42(2): 35-41.
[11]	Tongan Yan, Dahuan Liu, Qingyuan Yang, Chongli Zhong. Screening and design of COF-based mixed-matrix membrane for CH₄/N₂ separation [J]. Chinese Journal of Chemical Engineering, 2022, 42(2): 170-177.
[12]	Jule Ma, Peiwen Xiao, Pingmei Wang, Xue Han, Jianhui Luo, Ruifang Shi, Xuan Wang, Xianyu Song, Shuangliang Zhao. Molecular dynamics simulation study on π-π stacking of Gemini surfactants in oil/water systems [J]. Chinese Journal of Chemical Engineering, 2022, 50(10): 335-346.
[13]	Zhaoyang Yu, Jing Li, Xianren Zhang. A new hypothesis for cavitation nucleation in gas saturated solutions: Clustering of gas molecules lowers significantly the surface tension [J]. Chinese Journal of Chemical Engineering, 2022, 50(10): 347-351.
[14]	Yumeng Zhang, Yingying Zhang, Xueling Pan, Yao Qin, Jiawei Deng, Shanshan Wang, Qingwei Gao, Yudan Zhu, Zhuhong Yang, Xiaohua Lu. Molecular insights on Ca²⁺/Na⁺ separation via graphene-based nanopores: The role of electrostatic interactions to ionic dehydration [J]. Chinese Journal of Chemical Engineering, 2022, 41(1): 220-229.
[15]	Zilong Liu, Ge Zhao, Xiao Zhang, Lei Gao, Junqing Chen, Weichao Sun, Guanggang Zhou, Guiwu Lu. Superior performance porous carbon nitride nanosheets for helium separation from natural gas: Insights from MD and DFT simulations [J]. Chinese Journal of Chemical Engineering, 2021, 37(9): 46-53.