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Volumn 991, Issue , 2012, Pages 165-173

Dissociation mechanism of carbon dioxide hydrate by molecular dynamic simulation and ab initio calculation

Author keywords

CO 2 hydrate; Diffusion barrier; Dissociation mechanism

Indexed keywords


EID: 84861661631     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.04.016     Document Type: Article
Times cited : (41)

References (45)
  • 1
    • 70349634933 scopus 로고    scopus 로고
    • Gas hydrates: unlocking the energy from icy cages
    • Koh C.A., Sum A.K., Sloan E.D. Gas hydrates: unlocking the energy from icy cages. J. Appl. Phys. 2009, 106:061101.
    • (2009) J. Appl. Phys. , vol.106 , pp. 061101
    • Koh, C.A.1    Sum, A.K.2    Sloan, E.D.3
  • 2
    • 0344443175 scopus 로고    scopus 로고
    • Fundamental principles and applications of natural gas hydrates
    • Sloan E.D. Fundamental principles and applications of natural gas hydrates. Nature 2003, 426:353-359.
    • (2003) Nature , vol.426 , pp. 353-359
    • Sloan, E.D.1
  • 6
    • 77957124211 scopus 로고    scopus 로고
    • Experimental study of methane replacement in gas hydrate by carbon dioxide
    • Voronov V.P., Gorodetskii E.E., Muratov A.R. Experimental study of methane replacement in gas hydrate by carbon dioxide. J. Phys. Chem. B 2010, 114:12314-12318.
    • (2010) J. Phys. Chem. B , vol.114 , pp. 12314-12318
    • Voronov, V.P.1    Gorodetskii, E.E.2    Muratov, A.R.3
  • 10
    • 84861676383 scopus 로고    scopus 로고
    • Bradley, The Coca-Cola Company (Atlanta, GA), United States
    • Gupta, Ashis, Dimmel, C. Bradley, The Coca-Cola Company (Atlanta, GA), United States, 2005.
    • (2005)
    • Gupta1    Ashis2    Dimmel, C.3
  • 11
    • 0031238115 scopus 로고    scopus 로고
    • Measurement of clathrate hydrates via Raman spectroscopy
    • Sum A.K., Burruss R.C., Sloan E.D. Measurement of clathrate hydrates via Raman spectroscopy. J. Phys. Chem. B 1997, 101:7371-7377.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 7371-7377
    • Sum, A.K.1    Burruss, R.C.2    Sloan, E.D.3
  • 15
    • 0032647197 scopus 로고    scopus 로고
    • 2-rich binary and quaternary gas mixtures in aqueous sodium chloride solutions
    • 2-rich binary and quaternary gas mixtures in aqueous sodium chloride solutions. J. Chem. Eng. Data 1999, 44:829-832.
    • (1999) J. Chem. Eng. Data , vol.44 , pp. 829-832
    • Fan, S.S.1    Guo, T.M.2
  • 16
    • 0032645285 scopus 로고    scopus 로고
    • Experimental pressure-temperature data on three- and four-phase equilibria of fluid, hydrate, and ice phases in the system carbon dioxide-water
    • Wendland M., Hasse H., Maurer G. Experimental pressure-temperature data on three- and four-phase equilibria of fluid, hydrate, and ice phases in the system carbon dioxide-water. J. Chem. Eng. Data 1999, 44:901-906.
    • (1999) J. Chem. Eng. Data , vol.44 , pp. 901-906
    • Wendland, M.1    Hasse, H.2    Maurer, G.3
  • 17
    • 77955945772 scopus 로고    scopus 로고
    • Synthesis and characterization of clathrate hydrates containing carbon dioxide and ethanol
    • Makiya T., Murakami T., Takeya S., Sum A.K., Alavi S., Ohmura R. Synthesis and characterization of clathrate hydrates containing carbon dioxide and ethanol. Phys. Chem. Chem. Phys. 2010, 12:9927-9932.
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 9927-9932
    • Makiya, T.1    Murakami, T.2    Takeya, S.3    Sum, A.K.4    Alavi, S.5    Ohmura, R.6
  • 23
    • 0037123081 scopus 로고    scopus 로고
    • Molecular dynamics study of the structure and thermophysical properties of model sI clathrate hydrates
    • Chialvo A.A., Houssa M., Cummings P.T. Molecular dynamics study of the structure and thermophysical properties of model sI clathrate hydrates. J. Phys. Chem. B 2002, 106:442-451.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 442-451
    • Chialvo, A.A.1    Houssa, M.2    Cummings, P.T.3
  • 26
    • 79954598773 scopus 로고    scopus 로고
    • Growth of structure I carbon dioxide hydrate from molecular dynamics simulations
    • Tung Y.T., Chen L.J., Chen Y.P., Lin S.T. Growth of structure I carbon dioxide hydrate from molecular dynamics simulations. J. Phys. Chem. C 2011, 115:7504-7515.
    • (2011) J. Phys. Chem. C , vol.115 , pp. 7504-7515
    • Tung, Y.T.1    Chen, L.J.2    Chen, Y.P.3    Lin, S.T.4
  • 27
    • 77649087419 scopus 로고    scopus 로고
    • Analysis of dissociation process for gas hydrates by molecular dynamics simulation
    • Iwai Y., Nakamura H., Arai Y., Shimoyama Y. Analysis of dissociation process for gas hydrates by molecular dynamics simulation. Mol. Simul. 2010, 36:246-253.
    • (2010) Mol. Simul. , vol.36 , pp. 246-253
    • Iwai, Y.1    Nakamura, H.2    Arai, Y.3    Shimoyama, Y.4
  • 28
    • 79959984717 scopus 로고    scopus 로고
    • Molecular dynamics study of carbon dioxide hydrate dissociation
    • Sarupria S., Debenedetti P.G. Molecular dynamics study of carbon dioxide hydrate dissociation. J. Phys. Chem. A 2011, 115:6102-6111.
    • (2011) J. Phys. Chem. A , vol.115 , pp. 6102-6111
    • Sarupria, S.1    Debenedetti, P.G.2
  • 31
  • 32
    • 0346735076 scopus 로고
    • A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions
    • Bernal J.D., Fowler R.H. A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions. J. Chem. Phys. 1933, 1:515.
    • (1933) J. Chem. Phys. , vol.1 , pp. 515
    • Bernal, J.D.1    Fowler, R.H.2
  • 33
    • 0023769808 scopus 로고
    • Structure and energetics of ligand-binding to proteins - Escherichia-coli dihydrofolate reductase trimethoprim, a drug-receptor system
    • Dauberosguthorpe P., Roberts V.A., Osguthorpe D.J., Wolff J., Genest M., Hagler A.T. Structure and energetics of ligand-binding to proteins - Escherichia-coli dihydrofolate reductase trimethoprim, a drug-receptor system. Prot.-Struct. Funct. Gen. 1988, 4:31-47.
    • (1988) Prot.-Struct. Funct. Gen. , vol.4 , pp. 31-47
    • Dauberosguthorpe, P.1    Roberts, V.A.2    Osguthorpe, D.J.3    Wolff, J.4    Genest, M.5    Hagler, A.T.6
  • 34
    • 33646345363 scopus 로고    scopus 로고
    • Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation
    • Greathouse J.A., Cygan R.T., Simmons B.A. Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation. J. Phys. Chem. B 2006, 110:6428-6431.
    • (2006) J. Phys. Chem. B , vol.110 , pp. 6428-6431
    • Greathouse, J.A.1    Cygan, R.T.2    Simmons, B.A.3
  • 35
    • 77952390465 scopus 로고    scopus 로고
    • Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser
    • Geng C.Y., Han Q.Z., Wen H., Dai Z.Y., Song C.H. Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser. Mol. Simul. 2010, 36:474-483.
    • (2010) Mol. Simul. , vol.36 , pp. 474-483
    • Geng, C.Y.1    Han, Q.Z.2    Wen, H.3    Dai, Z.Y.4    Song, C.H.5
  • 36
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 2006, 27:1787-1799.
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 37
    • 84861676379 scopus 로고    scopus 로고
    • Gaussian, Inc., Wallingford, CT
    • M.J. Frisch et al., Gaussian, Inc., Wallingford, CT, 2009.
    • (2009)
    • Frisch, M.J.1
  • 39
    • 0000934086 scopus 로고    scopus 로고
    • 2 in water at temperatures from 278K to 293K and pressures from 6.44MPa to 29.49MPa and densities of the corresponding aqueous solutions
    • 2 in water at temperatures from 278K to 293K and pressures from 6.44MPa to 29.49MPa and densities of the corresponding aqueous solutions. J. Chem. Thermodyn. 1997, 29:1301-1310.
    • (1997) J. Chem. Thermodyn. , vol.29 , pp. 1301-1310
    • Teng, H.1    Yamasaki, A.2    Chun, M.K.3    Lee, H.4
  • 41
  • 44
    • 35648947461 scopus 로고    scopus 로고
    • Molecular dynamics simulation on the dissociation process of methane hydrates
    • Ding L.Y., Geng C.Y., Zhao Y.H., Wen H. Molecular dynamics simulation on the dissociation process of methane hydrates. Mol. Simul. 2007, 33:1005-1016.
    • (2007) Mol. Simul. , vol.33 , pp. 1005-1016
    • Ding, L.Y.1    Geng, C.Y.2    Zhao, Y.H.3    Wen, H.4
  • 45
    • 34247111299 scopus 로고    scopus 로고
    • Fast molecular transport in hydrogen hydrates by high-pressure diamond anvil cell NMR
    • Okuchi T., Takigawa M., Shu J.F., Mao H.K., Hemley R.J., Yagi T. Fast molecular transport in hydrogen hydrates by high-pressure diamond anvil cell NMR. Phys. Rev. B 2007, 75:144104.
    • (2007) Phys. Rev. B , vol.75 , pp. 144104
    • Okuchi, T.1    Takigawa, M.2    Shu, J.F.3    Mao, H.K.4    Hemley, R.J.5    Yagi, T.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.