Probing methane hydrate nucleation through the forward flux sampling method

Journal of Physical Chemistry B

Volumn 118, Issue 47, 2014, Pages 13324-13332

  Bi, Yuanfei ^a   Li, Tianshu ^a  

^a The George Washington University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDRATION; METHANE; NUCLEATION; PHASE INTERFACES; REACTION KINETICS; TOPOLOGY;

COMPUTATIONAL STUDIES; CRYSTALLINE STRUCTURE; GRADUAL TRANSITION; HYDRATE FORMATION; HYDRATE NUCLEATION; HYDRATE STRUCTURES; TOPOLOGICAL ANALYSIS; TWO-STEP NUCLEATION;

GAS HYDRATES;

EID: 84913557603     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp503000u     Document Type: Conference Paper

References (48)

1. Jr, E. D. S. Fundamental Principles and Applications of Natural Gas Hydrates. Nature 2003, 426, 353-359.
2. Rath, B. Methane Hydrates: An Abundance of Clean Energy? MRS Bull. 2008, 33, 323-325.
3. Rogers, R.; Zhong, Y. Feasibility of Storing Natural Gas in Hydrates Commercially. Ann. N. Y. Acad. Sci. 2000, 912, 843-850.
4. Lee, H.; Lee, J.; Kim, D.; Park, J.; Seo, Y.; Zeng, H.; Moudrakovski, I.; Ratcliffe, C.; Ripmeester, J. Tuning Clathrate Hydrates for Hydrogen Storage. Nature 2005, 434, 743-746.
5. Jr, C. R.; Lage, P. L. Modelling of Hydrate Formation Kinetics: State-of-the-art and Future Directions. Chem. Eng. Sci. 2008, 63, 2007-2034.
6. Christiansen, R. L.; Sloan, E. D. Mechanisms and Kinetics of Hydrate Formation. Ann. N. Y. Acad. Sci. 1994, 715, 283-305.
7. Radhakrishnan, R.; Trout, B. A New Approach for Studying Nucleation Phenomena Using Molecular Simulations: Application to CO2 Hydrate Clathrates. J. Chem. Phys. 2002, 117, 1786-1796.
8. Guo, G.-J.; Li, M.; Zhang, Y.-G.; Wu, C.-H. Why Can Water Cages Adsorb Aqueous Methane? A Potential of Mean Force Calculation on Hydrate Nucleation Mechanisms. Phys. Chem. Chem. Phys. 2009, 11, 10427-10437.
9. Jacobson, L. C.; Hujo, W.; Molinero, V. Amorphous Precursors in the Nucleation of Clathrate Hydrates. J. Am. Chem. Soc. 2010, 132, 11806-11811.
10. Vatamanu, J.; Kusalik, P. G. Observation of Two-step Nucleation in Methane Hydrates. Phys. Chem. Chem. Phys. 2010, 12, 15065-15072.
11. Walsh, M. R. Methane Hydrate Nucleation Rates and Mechanisms from Molecular Dynamics Simulations. Ph.D. thesis, Colorado School of Mines, 2011.
12. Moon, C.; Taylor, P.; Rodger, P. Molecular Dynamics Study of Gas Hydrate Formation. J. Am. Chem. Soc. 2003, 125, 4706-4707.
13. Walsh, M. R.; Koh, C. A.; Sloan, E. D.; Sum, A. K.; Wu, D. T. Microsecond Simulations of Spontaneous Methane Hydrate Nucleation and Growth. Science 2009, 326, 1095-1098.
14. Walsh, M. R.; Beckham, G. T.; Koh, C. A.; Sloan, E. D.; Wu, D. T.; Sum, A. K. Methane Hydrate Nucleation Rates from Molecular Dynamics Simulations: Effects of Aqueous Methane Concentration, Interfacial Curvature, and System Size. J. Phys. Chem. C 2011, 115, 21241-21248.
15. Sarupria, S.; Debenedetti, P. G. Homogeneous Nucleation of Methane Hydrate in Microsecond Molecular Dynamics Simulations. J. Phys. Chem. Lett. 2012, 3, 2942-2947.
16. Knott, B. C.; Molinero, V.; Doherty, M. F.; Peters, B. Homogeneous Nucleation of Methane Hydrates: Unrealistic Under Realistic Conditions. J. Am. Chem. Soc. 2012, 134, 19544-19547.
17. Liang, S.; Kusalik, P. G. Nucleation of Gas Hydrates within Constant Energy Systems. J. Phys. Chem. B 2013, 117, 1403-1410.
18. Debenedetti, P. G.; Sarupria, S. Hydrate Molecular Ballet. Science 2009, 326, 1070-1071.
19. Allen, R. J.; Frenkel, D.; Wolde, P. R. T. Simulating Rare Events in Equilibrium or Nonequilibrium Stochastic Systems. J. Chem. Phys. 2006, 124 (024102), 1-16.
20. Allen, R. J.; Frenkel, D.; Wolde, P. R. T. Forward Flux Sampling-type Schemes for Simulating Rare Events: Efficiency Analysis. J. Chem. Phys. 2006, 124 (194111), 1-17.
21. Molinero, V.; Moore, E. B. Water Modeled As an Intermediate Element between Carbon and Silicon. J. Phys. Chem. B 2009, 113, 4008-4016.
22. Jacobson, L. C.; Molinero, V. A Methane-Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates. J. Phys. Chem. B 2010, 114, 7302-7311.
23. Li, T.; Donadio, D.; Ghiringhelli, L. M.; Galli, G. Surface-induced Crystallization in Supercooled Tetrahedral Liquids. Nat. Mater. 2009, 8, 726-730.
24. Li, T.; Donadio, D.; Galli, G. Nucleation of Tetrahedral Solids: A Molecular Dynamics Study of Supercooled Liquid Silicon. J. Chem. Phys. 2009, 131 (224519), 1-7.
25. Li, T.; Donadio, D.; Russo, G.; Galli, G. Homogeneous Ice Nucleation from Supercooled Water. Phys. Chem. Chem. Phys. 2011, 13, 19807-19813.
26. Li, T.; Donadio, D.; Galli, G. Ice Nucleation at the Nanoscale Probes No Man's Land of Water. Nat. Commun. 2013, 4 (1887), 1-6.
27. Matsumoto, M. Four-Body Cooperativity in Hydrophonic Association of Methane. J. Phys. Chem. Lett. 2010, 1, 1552-1556.
28. Jacobson, L. C.; Matsumoto, M.; Molinero, V. Order Parameters for the Multistep Crystallization of Clathrate Hydrates. J. Chem. Phys. 2011, 135 (074501), 1-7.
29. Guo, G.-J.; Zhang, Y.-G.; Liu, C.-J.; Li, K.-H. Using the Facesaturated Incomplete Cage Analysis to Quantify the Cage Compositions and Cage Linking Structures of Amorphous Phase Hydrates. Phys. Chem. Chem. Phys. 2011, 13, 12048-12057.
30. Chakraborty, S. N.; Grzelak, E. M.; Barnes, B. C.; Wu, D. T.; Sum, A. K. Voronoi Tessellation Analysis of Clathrate Hydrates. J. Phys. Chem. C 2012, 116, 20040-20046.
31. van Erp, T.; Moroni, D.; Bolhuis, P. A Novel Path Sampling Method for the Calculation of Rate Constants. J. Chem. Phys. 2003, 118, 7762-7774.
32. Walsh, M. R.; Rainey, J. D.; Lafond, P. G.; Park, D.-H.; Beckham, G. T.; Jones, M. D.; Lee, K.-H.; Koh, C. A.; Sloan, E. D.; Wu, D. T. The Cages, Dynamics, and Structuring of Incipient Methane Clathrate Hydrates. Phys. Chem. Chem. Phys. 2011, 13, 19951-19959.
33. Guo, G.-J.; Zhang, Y.-G.; Li, M.; Wu, C.-H. Can the Dodecahedral Water Cluster Naturally Form in Methane Aqueous Solutions? A Molecular Dynamics Study on the Hydrate Nucleation Mechanisms. J. Chem. Phys. 2008, 128 (194504), 1-8.
34. Stillinger, F. H.; Weber, T. A. Computer Simulation of Local Order in Condensed Phases of Silicon. Phys. Rev., B Condens. Matter 1985, 31, 5262-5271.
35. Bolhuis, P. G.; Chandler, D.; Dellago, C.; Geissler, P. L. Transition Path Sampling: Throwing Ropes over Rough Mountain Passes, in the Dark. Annu. Rev. Phys. Chem. 2002, 53, 291-318.
36. Jacobson, L. C.; Hujo, W.; Molinero, V. Nucleation Pathways of Clathrate Hydrates: Effect of Guest Size and Solubility. J. Phys. Chem. B 2010, 114, 13796-13807.
37. Guo, G.-J.; Rodger, P. M. Solubility of Aqueous Methane under Metastable Conditions: Implications for Gas Gydrate Nucleation. J. Phys. Chem. B 2013, 117, 6498-6504.
38. Koga, T.; Wong, J.; Endoh, M. K.; Mahajan, D.; Gutt, C.; Satija, S. K. Hydrate Formation at the Methane/Water Interface on the Molecular Scale. Langmuir 2010, 26, 4627-4630.
39. Ostwald, W. The Formation and Changes of Solids. Z. Phys. Chem. 1897, 22, 289-330.
40. Hawtin, R. W.; Quigley, D.; Rodger, P. M. Gas Hydrate Nucleation and Cage Formation at a Water/methane Interface. Phys. Chem. Chem. Phys. 2008, 10, 4853-4864.
41. Jacobson, L. C.; Molinero, V. Can Amorphous Nuclei Grow Crystalline Clathrates? The Size and Crystallinity of Critical Clathrate Nuclei. J. Am. Chem. Soc. 2011, 133, 6458-6463.
42. Fleyfel, F.; Devlin, J. P. Carbon Dioxide Clathrate Hydrate Epitaxial Growth: Spectroscopic Evidence for Formation of the Simple Type-II Carbon Dioxide Hydrate. J. Phys. Chem. 1991, 95, 3811-3815.
43. Schicks, J.; Ripmeester, J. The Coexistence of Two Different Methane Hydrate Phases under Moderate Pressure and Temperature Conditions: Kinetic versus Thermodynamic Products. Angew. Chem. Int. Ed. 2004, 43, 3310-3313.
44. Malkin, T. L.; Murray, B. J.; Brukhno, A. V.; Anwar, J.; Salzmann, C. G. Structure of Ice Crystallized from Supercooled Water. Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 1041-1045.
45. Kuhs, W. F.; Sippel, C.; Falenty, A.; Hansen, T. C. Extent and Relevance of Stacking Disorder in "Ice Ic. Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 21259-21264.
46. Moore, E. B.; Molinero, V. Is It Cubic? Ice Crystallization from Deeply Supercooled Water. Phys. Chem. Chem. Phys. 2011, 13, 20008-20016.
47. Moudrakovski, I. L.; Sanchez, A. A.; Ratcliffe, C. I.; Ripmeester, J. A. Nucleation and Growth of Hydrates on Ice Surfaces: New Insights from 129Xe NMR Experiments with Hyperpolarized Xenon. J. Phys. Chem. B 2001, 105, 12338-12347.
48. Klapproth, A.; Goreshnik, E.; Staykova, D.; Klein, H.; Kuhs, W. F. Structural Studies of Gas Hydrates. Can. J. Phys. 2003, 81, 503-518.