Classical to nonclassical transition of ether-HCN clathrate hydrates at low temperature

Journal of Physical Chemistry Letters

Volumn 1, Issue 1, 2010, Pages 290-294

  Monreal, I Abrrey ^a   Cwiklik, Lukasz ^b   Jagoda Cwiklik, Barbara ^b   Devlin, J Paul ^a  

^a OKLAHOMA STATE UNIVERSITY   (United States)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

Kinetics; Spectroscopy

Indexed keywords

CLATHRATE HYDRATE; DIMETHYL ETHERS; GUEST MOLECULES; HIGHER TEMPERATURES; HOST LATTICE; INFRARED SPECTROSCOPIC; LOW TEMPERATURES; NON-SPECIFIC INTERACTIONS; NONCLASSICAL STRUCTURES; OXYGEN LATTICE; PROTON-ACCEPTOR MOLECULES; TETRA-HYDROFURAN; TRIMETHYLENE OXIDES;

BINDING SITES; ETHERS; FUELS; HYDRATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES; ORGANIC COMPOUNDS; OXYGEN;

HYDRATES;

EID: 77149179831     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz900073n     Document Type: Article

References (22)

1. Davidson, D. W. Clathrate Hydrates. Water: A Comprehensive Treatise; Franks, F., Ed.; Plenum: New York, 1973; Vol. 2, Chapter 3.
2. Davidson, D. W.; Garg, S. K.; Gough, S. R.; Hawkins, R. E.; Ripmeester, J. A. Studies of Molecular Motions in Clathrates. Inclusion Compounds II; Atwood, J. L., Davies, J. E. MacNicol, D. D., Eds.; Academic: New York, 1984; pp 69-128.
3. Wooldridge, P. J.; Richardson, H. H.; Devlin, J. P. Mobile Bjerrum Defects: A Criterion for Ice-Like Crystal Growth. J. Chem. Phys. 1987, 87, 4126-4131.
4. Gough, S. R.; Whalley, E.; Davidson, D. W. Dielectric Properties of the Clathrate Hydrates of Argon and Nitrogen. Can. J. Chem. 1968, 46, 1673.
5. Alava, S.; Susilo, R.; Ripmeester, J. A. Linking Microscopic Guest Properties to Macroscopic Observables in Clathrate Hydrates:GuestHostHydrogenBonding.J.Chem.Phys.2009, 130,174501-1-9.
6. Bjerrum, N. Structure and Properties of Ice. Science 1952,115, 385.
7. Gulluru, D. B.; Devlin, J. P. Rates and Mechanisms of Conversion of Ice Nanocrystals to Ether Clathrate Hydrates: Guest Molecule Catalytic Effects at ~120 K. J. Phys. Chem. A 2006, 110,1901-1906.
8. Buch, V.; Devlin, J. P.; Monreal, I. A.; Jagoda-Cwiklik, B.; Aytemiz-Uras, N.; Cwiklik, L. Clathrate Hydrates with Hydrogen Bonding Guests. Phys. Chem. Chem. Phys. 2009, 11, 10245-10265.
9. Demurov, A; Radhakrishnan, R.; Trout, B. L. Computations of Diffusivities in Ice and CO2 Clathrate Hydrates via Molecular Dynamics and Monte Carlo Simulations. J. Chem. Phys. 2002, 116,702.
10. Richardson, H. H.; Wooldridge, P. J.; Devlin, J. P. FT-IR Spectra of Vacuum Deposited Clathrate Hydrates of Oxirane, H2S, THF, and Ethane. J. Chem. Phys. 1985, 83, 4387-4394.
11. Tulk, C. A.; Klug, D. D.; Ripmeester, J. A. RamanSpectroscopic Studies of the Tetrahydrofuran Clathrate Hydrate. J. Phys. Chem. 1998, 102, 8734-8739.
12. Williams, K. D.; Devlin, J. P. Formation and Spectra of Clathrate Hydrates of Methanol and Methanol-Ether Mixtures. J. Mol. Struct. 1997, 416, 277-286.
13. Fleyfel, F.; Devlin, J. P. Carbon Dioxide Clathrate Hydrate Epitaxial Growth: Spectroscopic Evidence for the Formation of the Simple Type-II CO2 Hydrate. J. Phys. Chem. 1991, 95, 3811-3815.
14. Leopold, K. R.; Canagaratna, M.; Phillips, J. A. Acc. Chem. Res. 1997,30,57.
15. Schofield, D.; Jordan, K. D. Theoretical Investigation of the Electronically Excited States of Chlorine Hydrate. J. Phys. Chem. A 2007, 111, 7690-7694.
16. Wright, P. J. Ph.D Thesis, University of Alberta, 1976. Available from the National Library of Canada, Canadian thesis division, Cataloguing Branch.
17. Fleyfel, F.; Devlin, J. P. FT-IR Spectra of 90K Films of Simple, Mixed and Double Clathrate Hydrates of TMO, Methyl Chloride, Carbon Dioxide, Tetrahydrofuran, and Ethylene Oxide Containing Decoupled D2O. J. Phys. Chem. 1988, 92, 631-635.
18. Devlin, J. P.; Buch, V. Ice Nanocrystals and Ice Adsorbate Interactions: FTIR Spectroscopy and Computer Simulations. In Water in Confining Geometries; Buch, V., Devlin, J. P., Eds.; Springer: Berlin, 2003; Chapter 17, pp 425-462.
19. Buch, V.; Bauerecker, S.; Devlin, J. P.; Buck, U.; Kazimirski, J. K. Solid Water Clusters in the Size Range of Tens-Thousands of H2O: A Combined Computational/Spectroscopic Outlook. Int. Rev. Phys. Chem. 2004, 23, 375-433.
20. Delzeit, L.; Blake, D. A Characterization of Crystalline Ice Nanoclusters Using Transmission Electron Microscopy. J. Geophys. Res., [Planets] 2001, 106 (E12), 33371.
21. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids. J. Am. Chem. Soc. 1996, 118, 11225-11236.
22. Abascal, J. L. F.; Sanz, E.; Fernandez, R. G.; Vega, C. A Potential Model for the Study of Ices and Amorphous Water: TP4P/Ice. J. Chem. Phys. 2005, 122, 234511-1-9.