Citation: Chen Hao, Yan Kefeng, Li Xiaosen. Research Advance in the Stability Characteristics of Natural Gas Hydrate Based on Quantum Chemical Calculation Methods[J]. Chemistry, ;2020, 83(2): 111-120. shu

Research Advance in the Stability Characteristics of Natural Gas Hydrate Based on Quantum Chemical Calculation Methods

Key Laboratory of Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences; Guangdong Provincial Key Laboratory of New and Renewable Energy Research and Developmen; Guangzhou Center for Gas Hydrate Research, Chinese Academy of Sciences, Guangzhou, 510640;University of Chinese Academy of Sciences, Beijing, 100049

Corresponding author: Yan Kefeng, yankf@ms.giec.ac.cn
Received Date: 30 October 2019
Accepted Date: 11 December 2019

Figures(6)

Natural gas hydrate with abundant resources, high quality and cleanliness, is regarded as a new energy in the 21st century. The study on the hydrate stability and physical characteristics is important for the reservoirs investigation and exploitation. In this paper, the research advances on natural gas hydrate in microscopic scale, mesoscopic scale, macro-scale and mineral scale are described. The calculation results using quantum chemical calculation methods about hydrate structure and stability as well as the characterization of macroscopic physical properties are elaborated. It points out that quantum chemistry is suitable to describe the crystal structure, electron orbital distribution, vibration spectrum, bonding characteristics, host-guest interaction and equilibrium of natural gas hydrate. It will provide theoretical supports for the research of natural gas hydrate in oil and gas storage and transportation, hydrate accumulation as well as production and comprehensive utilization. At present, optimizations of quantum chemical methods, combination of quantum chemical methods with the molecular dynamics simulation and the molecular mechanics simulation will be helpful for the development of investigation of the hydrate formation and dissociation micro mechanism. It can improve the accuracy of the research and enlarge the research system. It will provide basic data for exploitation and utilization of natural gas hydrate in mine scale.
- Natural gas hydrate,
- Quantum chemical calculation,
- Micro mechanism,
- Structure,
- Stability,
- Physical characteristics
1. [1]
  Kvenvolden K A. Rev. Geophys., 1993, 31(2): 173~187.
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
  Fisher C R, Macdonald I R, Sassen R, et al. Naturwissenschaften, 2000, 87(4).
8. [8]
9. [9]
  Archer D. Biogeosciences, 2007, (4): 521~544.
10. [10]
  Li X S, Xu C G, Zhang Y, et al. Appl. Energy, 2016, 172: 286~322.
11. [11]
  Song Y C, Yang L, Zhao J F, et al. Renew. Sustain. Energy Rev., 2014, 31: 778~791.
12. [12]
13. [13]
14. [14]
  Vatamanu J, Kusalik P G. Phys. Chem. Chem. Phys., 2010, 12(45): 15065~15072.
15. [15]
  Pirzadeh P, Kusalik P G. J. Am. Chem. Soc., 2013, 135(19): 7278~7287.
16. [16]
  Zhang Z, Liu C J, Walsh M R et al. Phys. Chem. Chem. Phys., 2016, 18(23): 15602~15608.
17. [17]
  Yan K F, Li X S, Chen Z Y, et al. Langmuir, 2016, 32(31): 7975~7984.
18. [18]
  Yan K F, Li X S, Chen Z Y, et al. Chin. J. Chem. Eng., 2019, 27(5): 1212~1218.
19. [19]
20. [20]
21. [21]
  Yoo S, Kirov M V, Xantheas S S. J. Am. Chem. Soc., 2009, 131(22): 7564~7566.
22. [22]
  Mondal S, Chattaraj P K. Phys. Chem. Chem. Phys., 2014, 16(33): 17943~17954.
23. [23]
  Qin Y, Du Q S, Xie N Z, et al. J. Mol. Graph. Model., 2017, 73: 1~7.
24. [24]
  Atkins P W, Friedman R. Molecular Quantum Mechanics. 4th ed. NY: Oxford University Press, 2005.
25. [25]
26. [26]
27. [27]
  Parr R G, Yang W. Density-functional theory of atoms and molecules. NY: Oxford University Press, 1989.
28. [28]
  Sloan E D. Nature, 2003, 426(6964): 353~363.
29. [29]
  Tariq M, Atilhan M, Khraisheh M, et al. Energy Fuels, 2016, 30(4): 2821~2832.
30. [30]
  Huang Y Y, Zhu C Q, Wang L, et al. Chem. Phys. Lett., 2017, 671: 186~191.
31. [31]
32. [32]
  Liu J X, Liu H Y, Xu J F, et al. Chem. Phys. Lett., 2015, 637: 110~114.
33. [33]
  Martos-villa R, Francisco-márquez M, Mata M P, et al. J. Mol. Graph. Model., 2013, 44: 253~265.
34. [34]
35. [35]
36. [36]
  Giricheva N I, Ischenko A A, Yusupov V I, et al. J. Mol. Struct., 2017, 1132: 157~166.
37. [37]
  Hou J, Liu J X, Xu J F, et al. Chem. Phys. Lett., 2019, 725: 38~44.
38. [38]
  Liu Y, Ojamäe L. J. Phys. Chem. A, 2014, 118(49): 11641~11651.
39. [39]
  Zhang H S, Luo Q, Cheng S B, et al. J. Phys. Chem. C, 2018, 122(50): 28466~28477.
40. [40]
  Cao X X, Su Y, Zhao J J. J. Phys. Chem. A, 2015, 119(27): 7063~7069.
41. [41]
  Atilhan M, Pala N, Aparicio S J. J. Mol. Model., 2014, 20(4): 2182.
42. [42]
  Liu J X, Yan Y J, Chen G, et al. Chem. Phys., 2019, 516: 15~21.
43. [43]
  Thakre N, Jana A K. J. Phys. Chem. A, 2019, 123(13): 2762~2770.
44. [44]
  Liu J X, Hou J, Xu J F, et al. Int. J. Hydrogen Energy, 2017, 42(27): 17136~17143.
45. [45]
  Liu Y, Ojamäe L. J. Phys. Chem. C, 2015, 119(30): 17084~17091.
46. [46]
  Liu Y, Lojamä E. J. Phys. Chem. C, 2016, 120(2): 1130~1136.
47. [47]
  Vlasic T M, Servio P D, Rey A D. J. Phys. Chem. B, 2019, 123(4): 936~947.
48. [48]
  Valdés Á, Arismendi-arrieta D J, Prosmiti R J. J. Phys. Chem. C, 2015, 119(8): 3945~3956.
49. [49]
  Jendi Z M, Servio P, Rey A D. Phys. Chem. Chem. Phys., 2016, 18(15): 10320~10328.
50. [50]
  Jendi Z M, Servio P, Rey A D. Crystal Growth Design, 2015, 15(11): 5301~5309.
51. [51]
  Cao X X, Huang Y Y, Li W B, et al. Phys. Chem. Chem. Phys., 2016, 18(4): 3272~3279.
52. [52]
  Huang Y Y, Zhu C Q, Wang L, et al. Sci. Adv., 2016, 2(2): e1501010.
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