Heat transfer calculations for decomposition of structure i methane hydrates by molecular dynamics simulation

Journal of Physical Chemistry C

Volumn 117, Issue 23, 2013, Pages 12172-12182

  Baghel, Vikesh Singh ^a   Kumar, Rajnish ^a   Roy, Sudip ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ENDOTHERMIC DECOMPOSITION; EQUILIBRIUM TEMPERATURES; HEAT BALANCE EQUATIONS; HEAT TRANSFER CALCULATIONS; MECHANISM OF DECOMPOSITION; MICROCANONICAL ENSEMBLES; MOLECULAR DYNAMICS SIMULATIONS; SOLID-LIQUID INTERFACES;

COMPUTER SIMULATION; HYDRATION; METHANE; MOLECULAR DYNAMICS;

GAS HYDRATES;

EID: 84879091942     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4023772     Document Type: Article

References (38)

1. Sloan, E. D.; Koh, C. A. Clathrate Hydrates of Natural Gases, 3 ed.; CRC Press, Taylor & Francis Group: Boca Raton: FL, 2008.
2. Kumar, R.; Klug, D. D.; Ratcliffe, C. I.; Tulk, C. A.; Ripmeester, J. A. Low-Pressure Synthesis and Characterization of Hydrogen-Filled Ice Ic Angew. Chem. 2013, 125 (5) 1571-1574
3. Kumar, R.; Linga, P.; Ripmeester, J.; Englezos, P. Two-Stage Clathrate Hydrate/Membrane Process for Precombustion Capture of Carbon Dioxide and Hydrogen J. Environ. Eng. 2009, 135 (6) 411-417
4. Kumar, A.; Sakpal, T.; Linga, P.; Kumar, R. Influence of Contact Medium and Surfactants on Carbon Dioxide Clathrate Hydrate Kinetics Fuel 2013, 105 (0) 664-671
5. Florusse, L. J.; Peters, C. J.; Schoonman, J.; Hester, K. C.; Koh, C. A.; Dec, S. F.; Marsh, K. N.; Sloan, E. D. Stable Low-Pressure Hydrogen Clusters Stored in a Binary Clathrate Hydrate Science 2004, 306 (5695) 469-471
6. 2 Occupancy of Cages of Clathrate Hydrate under Mild Conditions J. Am. Chem. Soc. 2012, 134 (22) 9160-9162
7. Makogon, Y. F. Natural Gas Hydrates-A Promising Source of Energy J. Nat. Gas Sci. Eng. 2010, 2 (1) 49-59
8. Maslin, M.; Owen, M.; Betts, R.; Day, S.; Dunkley Jones, T.; Ridgwell, A. Gas Hydrates: Past and Future Geohazard? Philos. Trans. R. Soc., A 2010, 368 (1919) 2369-2393
9. Pandey, P. R.; Roy, S. Headgroup Mediated Water Insertion into the DPPC Bilayer: A Molecular Dynamics Study J. Phys. Chem. B 2011, 115 (12) 3155-3163
10. Pahari, S.; Choudhury, C. K.; Pandey, P. R.; More, M.; Venkatnathan, A.; Roy, S. Molecular Dynamics Simulation of Phosphoric Acid Doped Monomer of Polybenzimidazole: A Potential Component Polymer Electrolyte Membrane of Fuel Cell J. Phys. Chem. B 2012, 116 (24) 7357-7366
11. Pandey, P. R.; Roy, S. Early Stages of Unwinding of Zwitterionic α-Helical Homopolymeric Peptides Chem. Phys. Lett. 2011, 514 (4-6) 330-335
12. Bai, D.; Chen, G.; Zhang, X.; Wang, W. Microsecond Molecular Dynamics Simulations of the Kinetic Pathways of Gas Hydrate Formation from Solid Surfaces Langmuir 2011, 27 (10) 5961-5967
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 (5956) 1095-1098
14. Myshakin, E. M.; Jiang, H.; Warzinski, R. P.; Jordan, K. D. Molecular Dynamics Simulations of Methane Hydrate Decomposition J. Phys. Chem. A 2009, 113 (10) 1913-1921
15. Iwai, Y.; Nakamura, H.; Arai, Y.; Shimoyama, Y. Analysis of Dissociation Process for Gas Hydrates by Molecular Dynamics Simulation Mol. Simul. 2009, 36 (3) 246-253
16. 2 Energy Convers. Manage. 2011, 52 (7) 2682-2687
17. 2 J. Phys. Chem. A 2009, 113 (18) 5463-5469
18. Kim, H. C.; Bishnoi, P. R.; Heidemann, R. A.; Rizvi, S. S. H. Kinetics of Methane Hydrate Decomposition Chem. Eng. Sci. 1987, 42 (7) 1645-1653
19. English, N. J.; Macelroy, J. M. D. Atomistic Simulations of Liquid Water Using Lekner Electrostatics Mol. Phys. 2002, 100 (23) 3753-3769
20. Ullerich, J. W.; Selim, M. S.; Sloan, E. D. Theory and Measurement of Hydrate Dissociation AIChE J. 1987, 33 (5) 747-752
21. Alavi, S.; Ripmeester, J. A. Nonequilibrium Adiabatic Molecular Dynamics Simulations of Methane Clathrate Hydrate Decomposition J. Chem. Phys. 2010, 132 (14) 144703-8
22. Goel, N. In Situ Methane Hydrate Dissociation with Carbon Dioxide Sequestration: Current Knowledge and Issues J. Petrol. Sci. Eng. 2006, 51 (3-4) 169-184
23. Gabitto, J. F.; Tsouris, C. Physical Properties of Gas Hydrates: A Review. J. Thermodyn. 2010, 2010.
24. Mak, T. C. W.; McMullan, R. K. Polyhedral Clathrate Hydrates. X. Structure of the Double Hydrate of Tetrahydrofuran and Hydrogen Sulfide J. Chem. Phys. 1965, 42 (8) 2732-2737
25. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4 (3) 435-447
26. Murad, S.; Gubbins, K. E. Molecular-Dynamics Simulation of Methane Using a Singularity-Free Algorithm Abstr. Pap. Am. Chem. Soc. 1978, 175 (Mar) 3-3
27. Collett, T. S. Energy Resource Potential of Natural Gas Hydrates AAPG Bull. 2002, 86 (11) 1971-1992
28. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81 (8) 3684-3690
29. Nose, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81 (1) 511-519
30. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31 (3) 1695-1697
31. Parrinello, M.; Rahman, A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method J. Appl. Phys. 1981, 52 (12) 7182-7190
32. Nosé, S.; Klein, M. L. Constant Pressure Molecular Dynamics for Molecular Systems Mol. Phys. 1983, 50 (5) 1055-1076
33. Park, S.-M.; Nguyen, P. H.; Stock, G. Molecular Dynamics Simulation of Cooling: Heat Transfer from a Photoexcited Peptide to the Solvent J. Chem. Phys. 2009, 131 (18) 184503-10
34. Mark, P.; Nilsson, L. Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K J. Phys. Chem. A 2001, 105 (43) 9954-9960
35. Jorgensen, W. L.; Jenson, C. Temperature Dependence of TIP3P, SPC, and TIP4P Water from NPT Monte Carlo Simulations: Seeking Temperatures of Maximum Density J. Comput. Chem. 1998, 19 (10) 1179-1186
36. Linga, P.; Kumar, R.; Englezos, P. Gas Hydrate Formation from Hydrogen/Carbon Dioxide and Nitrogen/Carbon Dioxide Gas Mixtures Chem. Eng. Sci. 2007, 62 (16) 4268-4276
37. Moon, C.; Hawtin, R. W.; Rodger, P. M. Nucleation and Control of Clathrate Hydrates: Insights from Simulation Faraday Discuss. 2007, 136 (0) 367-382
38. Vega, C.; Sanz, E.; Abascal, J. L. F. The Melting Temperature of the Most Common Models of Water J. Chem. Phys. 2005, 122 (11) 114507-9