Molecular dynamics study on the effect of lewis acid centers in poly(ethylene oxide)/LiClO4 polymer electrolyte

Journal of Physical Chemistry B

Volumn 115, Issue 50, 2011, Pages 14938-14946

  Eilmes, Andrzej ^a   Kubisiak, Piotr ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

BORON; ELECTROLYTES; POLYETHYLENE OXIDES;

ACID CENTERS; COORDINATION NUMBER; ETHYLENE OXIDES; ION COMPLEXATION; LEWIS ACID; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE FORCE FIELD; POLYMER ELECTROLYTE; RADIAL DISTRIBUTION FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 84860741806     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp208330h     Document Type: Article

References (47)

1. Mehta M.A.; Fujinami T.; Inoue S.; Matsushita, K.; Miwa T.; Inoue T. Electrochem. Acta 2000, 45, 1175.
2. Pennarun, P.-Y.; Jannasch, P. Solid State Ion 2005, 176, 1103.
3. Hirakimoto T.; Nishiura M.; Watanabe M. Electrochim. Acta 2001, 46, 1609.
4. Kato, Y.; Hasumi, K.; Yokoyama S.; Yabe T.; Ikuta, H.; Uchimoto, Y.; Wakihara M. Solid State Ion 2002, 150, 355.
5. Saito M.; Ikuta, H.; Uchimoto, Y.; Wakihara M.; Yokoyama S.; Yabe T.; Yamamoto M.J. Phys. Chem. B 2003, 107, 11608.
6. Masuda, Y.; Nakayama M.; Wakihara M. Solid State Ion 2007, 178, 981.
7. Masuda, Y.; Seki M.; Nakayama M.; Wakihara M.; Mita, H. Solid State Ion 2006, 177, 843.
8. Gejji S. P.; Johansson, P.; Tegenfeldt J.; Lindgren J. Comput. Polym. Sci. 1995, 5, 99.
9. Johansson, P.; Gejji S. P.; Tegenfeldt J.; Lindgren J. Solid State Ion 1996, 86-88, 297.
10. Sutjianto, A.; Curtiss, L.A.J. Phys. Chem. A 1998, 102, 968.
11. Johansson, P.; Tegenfeldt J.; Lindgren J. Polymer 1999, 40, 4399.
12. Baboul, A.G.; Redfern, P.C.; Sutjianto, A.; Curtiss, L.A.J. Am. Chem. Soc. 1999, 121, 7220.
13. Redfern, P.C.; Curtiss, L.A.J. Power Sources 2002, 110, 401.
14. Borodin, O.; Smith, G.D.J. Phys. Chem. B 2003, 107, 6801.
15. Halley J.W.; Duan, Y.; Curtiss, L.A.; Baboul, A.G.J. Chem. Phys. 1999, 111, 3302.
16. Borodin, O.; Smith, G.D.; Douglas R.J. Phys. Chem. B 2003, 107, 6824.
17. Siqueira, L.J.A.; Ribeiro M.C. C.J. Chem. Phys. 2005, 122, 194911.
18. Siqueira, L.J.A.; Ribeiro M.C. C.J. Chem. Phys. 2006, 125, 214903.
19. Borodin, O.; Smith, G.D.J. Phys. Chem. B 2006, 110, 6293.
20. Johansson, P.; Jacobsson, P. Electrochim. Acta 2005, 50, 3782.
21. Eilmes, A.; Kubisiak, P.J. Phys. Chem. A 2007, 111, 6388.
22. Eilmes, A.; Kubisiak, P. Electrochim. Acta 2011, 56, 3219.
23. Eilmes, A.; Kubisiak, P. Solid State Ion 2009, 180, 934.
24. Frisch M.J.; Trucks, G.W.; Schlegel, H. B.; Scuseria, G.E.; Robb M.A.; Cheeseman J.R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.A.; Nakatsuji, H.; Caricato M.; Li, X.; Hratchian, H. P.; Izmaylov, A.F.; Bloino J.; Zheng, G.; Sonnenberg J. L.; Hada M.; Ehara M.; Toyota, K.; Fukuda R.; Hasegawa J.; Ishida M.; Nakajima T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven T.; Montgomery, Jr.J.A.; Peralta J.E.; Ogliaro, F.; Bearpark M.; Heyd J.J.; Brothers E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi R.; Normand J.; Raghavachari, K.; Rendell, A.; Burant J.C.; Iyengar S.S.; Tomasi J.; Cossi M.; Rega, N.; Millam J.M.; Klene M.; Knox J.E.; Cross J. B.; Bakken, V.; Adamo, C.; Jaramillo J.; Gomperts R.; Stratmann R.E.; Yazyev, O.; Austin, A.J.; Cammi R.; Pomelli, C.; Ochterski J.W.; Martin R. L.; Morokuma, K.; Zakrzewski, V.G.; Voth, G.A.; Salvador, P.; Dannenberg J.J.; Dapprich S.; Daniels, A.D.; Farkas, Ö.; Foresman J. B.; Ortiz J. V.; Cioslowski J.; Fox, D.J. Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
25. Cornell, W.D.; Cieplak, P.; Bayly, C.I.; Gould, I.R.; Merz, K.M., Jr.; Ferguson, D.M.; Spellmeyer, D.C.; Fox T.; Caldwell J.W.; Kollman, P.A.J. Am. Chem. Soc. 1995, 117, 5179.
26. James J.J.; Whiting, A.J. Chem. Soc. Perkin Trans. 2 1996, 9, 1861.
27. Buckinngham R.A. Proc.R. Soc. London A 1938, 168, 264.
28. Lennard-Jones J.E. Proc.R. Soc. London A 1924, 106, 463.
29. Rappe, A. K.; Casewit, C.J.; Colwell, K.S.; Goddard, W.A., III; Skiff, W.M.J. Am. Chem. Soc. 1992, 114, 10024.
30. Ottoson, N.; Vácha R.; Aziz E.F.; Pokapanich, W.; Eberhardt, W.; Svensson S.; Öhrwall, G.; Jungwirth, P.; Björneholm, O.; Winter, B.J. Chem. Phys. 2009, 131, 124706.
31. Eilmes, A.; Kubisiak, P.J. Phys. Chem. A 2008, 112, 8852.
32. Eilmes, A. Chem. Phys. Lett. 2003, 382, 258.
33. Materials Studio v. 4.2, Accelrys Software, Inc.; http://accelrys. com.
34. Tinker Molecular Modeling Package v. 5.0, http://dasher. wustl.edu/tinker/.
35. Thole, B.T. Chem. Phys. 1981, 59, 341.
36. Mao, G.; Saboungi M.-L.; Price, D. L.; Baydal, Y.S.; Fischer, H.E. Europhys. Lett. 2001, 54, 347.
37. Le Roux S.; Petkov, V.J. Appl. Crystallogr. 2010, 43, 181.
38. Klassen, B.; Aroca R.; Nazri, G.A.J. Phys. Chem. 1996, 100, 9334.
39. Ducasse, I.; Dussauze M.; Grondin J.; Lasségues J.-C.; Naudin, C.; Servant, L. Phys. Chem. Chem. Phys. 2003, 5, 567.
40. Grondin J.; Ducasse, L.; Bruneel J.-L.; Servant, L.; Lasségues J.-C. Solid. State Ion 2004, 166, 441.
41. Gao, Y.; Hu, B.; Yao, Y.; Chen, Q. Chem.-Eur.J. 2011, 17, 8941.
42. Müller-Plathe, F. Acta Polym. 1994, 45, 259.
43. Gorecki, W.; Andreani R.; Berthier., C.; Armand M.; Mali M.; Roos J.; Brinkmann, D. Solid State Ion 1986, 18-19, 295.
44. Zhou, D.; Mei, X.; Ouyang J.J. Phys. Chem. C 2011, 115, 16688.
45. Pearson R.G.J. Am. Chem. Soc. 1963, 85, 3533.
46. Parr R.G.; Pearson R.G.J. Am. Chem. Soc. 1983, 105, 7512.
47. Pearson R.G.J. Am. Chem. Soc. 1985, 107, 6801.