Microscopic structure and dynamics of LiBF4 solutions in cyclic and linear carbonates

Journal of Physical Chemistry B

Volumn 115, Issue 49, 2011, Pages 14563-14571

  Postupna, O O ^a,b   Kolesnik, Y V ^a   Kalugin, O N ^a   Prezhdo, O V ^b  

^a V N KARAZIN KHARKIV NATIONAL UNIVERSITY   (Ukraine)

^b UNIVERSITY OF ROCHESTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONATION; DYNAMICS; ELECTRIC CONDUCTIVITY; ETHYLENE; LITHIUM; LITHIUM COMPOUNDS; MIXTURES; PROPYLENE;

CATION COORDINATION; CYCLIC COMPONENTS; DIFFUSION COEFFICIENTS; DIMETHYL CARBONATE; ETHYLENE CARBONATE; FORCE FIELD MODELS; HIGH ELECTRICAL CONDUCTIVITY; ION PAIRS; ION-PAIR INTERACTIONS; LINEAR CARBONATES; LINEAR COMPONENTS; LITHIUM-ION BATTERY; MICROSCOPIC STRUCTURES; MIXED SOLVENT; MIXTURE COMPOSITIONS; POLAR COMPONENTS; PROPYLENE CARBONATE; SALT CONCENTRATION; SOLVATION SHELL; SOLVENT MIXTURES; STERIC HINDRANCES; STRUCTURE AND DYNAMICS;

IONS;

EID: 83455195594     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp206006m     Document Type: Article

References (37)

1. Xu, K. Chem. Rev. 2004, 104, 4303-4417
2. Armand, M.; Grugeon, S.; Vezin, H.; Laruelle, S.; Ribiere, P.; Poizot, P.; Tarascon, J. M. Nat. Mater. 2009, 8, 120-125
3. McCloskey, B. D.; Bethune, D. S.; Shelby, R. M.; Girishkumar, G.; Luntz, A. C. J. Phys. Chem. Lett. 2011, 2, 1161-1166
4. Zhang, Y. C.; Alonso, P. R.; Martinez-Limia, A.; Scanlon, L. G.; Balbuena, P. B. J. Phys. Chem. B 2004, 108, 4659-4668
5. McDonagh, P. M.; Reardon, J. F. J. Solution Chem. 1996, 25, 607-614
6. Reardon, J. F. Electrochim. Acta 1987, 32, 1595-1600
7. Yang, Z.; Wang, J.; Tang, J.; Zhuo, K. J. Mol. Liq. 2006, 128, 65-70
8. Masia, M.; Rey, R. J. Phys. Chem. B 2004, 108, 17992-18002
9. Borodin, O.; Smith, G. D. J. Phys. Chem. B 2006, 110, 6293-6299
10. Vorobyov, I.; Anisimov, V. M.; Greene, S.; Venable, R. M.; Moser, A.; Pastor, R. W.; MacKerell, A. D. J. Chem. Theory Comput. 2007, 3, 1120-1133
11. Borodin, O.; Smith, G. D. J. Phys. Chem. B 2006, 110, 6279-6292
12. Hayamizu, K.; Aihara, Y.; Nakagawa, H.; Nukuda, T.; Price, W. S. J. Phys. Chem. B 2004, 108, 19527-19532
13. Nakade, S.; Kambe, S.; Kitamura, T.; Wada, Y.; Yanagida, S. J. Phys. Chem. B 2001, 105, 9150-9152
14. Fraenkel, D. J. Phys. Chem. B 2011, 115, 557-568
15. Tarascon, J. M.; Armand, M. Nature 2001, 414, 359-367
16. Xu, K. Chem. Rev. 2004, 104, 4303-4417
17. Kameda, Y.; Umebayashi, Y.; Takeuchi, M.; Wahab, M. A.; Fukuda, S.; Ishiguro, S.-i.; Sasaki, M.; Amo, Y.; Usuki, T. J. Phys. Chem. B 2007, 111, 6104-6109
18. Jeager, H. L.; Fedyk, J. D.; Parker, R. J. J. Phys. Chem. 1973, 77, 2407-2410
19. Barthel, J.; Buchner, R.; Wismeth, E. J. Solution Chem. 2000, 29, 937-954
20. Henderson, W. A.; Brooks, N. R.; Brennessel, W. W.; Young, V. G. J. Phys. Chem. A 2003, 108, 225-229
21. Salomon, M.; Plichta, E. J. Electrochim. Acta 1985, 30, 113-119
22. Soetens, J.-C.; Millot, C.; Maigret, B. J. Phys. Chem. A 1998, 102, 1055-1061
23. Soetens, J.-C.; Millot, C.; Maigret, B.; BakÛ, I. J. Mol. Liq. 2001, 92, 201-216
24. Allen, M. P., T. D. J. Computer simulation of liquids; Clarendon press: Oxford, 1987.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C. Gaussian 03, Revision B.01, 2003.
26. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373
27. van Gunsteren, W. F.; Billeter, S. R.; Eising, A. A.; Hunenberger, P. H.; Kruger, P.; Mark, A. E.; Scott, W. R. P.; Tironi, I. G. Biomolecular Simulation: The {GROMOS96} manual and userguide; Hochschuleverlag AG an der ETH: Zurich, 1996.
28. Peng, Z.; Ewig, C. S.; Hwang, M.-J.; Waldman, M.; Hagler, A. T. J. Phys. Chem. A 1997, 101, 7243-7252
29. Marcus, Y. The properties of solvents: John Wiley and Sons Ltd.: Chechester, U.K., 1998; Vol. 4.
30. Barthel, J.; Neueder, R.; Roch, H. J. Chem. Eng. Data 2000, 45, 1007-1011
31. Naejus, R.; Lemordant, D.; Coudert, R.; Willmann, P. J. Chem. Thermodyn. 1997, 29, 1503-1515
32. Kalugin, O. N.; Volobuev, M. N.; Kolesnik, Y. V. Kharkov Univ. Bull., Chem. Ser. 1999, 4, 58
33. Annapureddy, H. V. R.; Kashyap, H. K.; De Biase, P. M.; Margulis, C. J. J. Phys. Chem. B 2010, 114, 16838-16846
34. Takeuchi, M.; Kameda, Y.; Umebayashi, Y.; Ogawa, S.; Sonoda, T.; Ishiguro, S. I.; Fujita, M.; Sano, M. J. Mol. Liq. 2009, 148, 99-108
35. Salomon, M.; Plichta, E. Electrochim. Acta 1983, 28, 1681-1686
36. Mukherjee, L. M.; Boden, D. P.; Lindauer, R. J. Phys. Chem. 1970, 74, 1942
37. Christie, A. M.; Lilley, S. J.; Staunton, E.; Andreev, Y. G.; Bruce, P. G. Nature 2005, 433, 50-53