Proton transport in triflic acid hydrates studied via path integral car-parrinello molecular dynamics

Journal of Physical Chemistry B

Volumn 113, Issue 52, 2009, Pages 16574-16589

  Hayes, Robin L ^a   Paddison, Stephen J ^b   Tuckerman, Mark E ^a  

^a NEW YORK UNIVERSITY   (United States)

^b University of Tennessee Knoxville   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDS; DISTRIBUTION FUNCTIONS; ELECTRON TRANSITIONS; FUEL CELLS; HYDRATES; HYDRATION; HYDROGEN; HYDROGEN BONDS; HYDROGEN FUELS; MEMBRANE STRUCTURES; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; PROTONS; QUANTUM ELECTRONICS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; BONDING ENVIRONMENT; CAR-PARRINELLO MOLECULAR DYNAMICS; CATION DEFECTS; CORRELATION FUNCTION; DIHYDRATES; HYDROGEN BOND NETWORKS; HYDROGEN BONDINGS; IR SPECTRUM; LOW CONDUCTIVITY; MODEL SYSTEM; PATH INTEGRAL; PATH-INTEGRAL MOLECULAR DYNAMICS; PERFLUOROSULFONIC ACID; PERFLUOROSULFONIC ACID MEMBRANES; POTENTIAL OF MEAN FORCE; PROTON TRANSPORT; PROTONIC; QUANTUM EFFECTS; RADIAL DISTRIBUTION FUNCTIONS; RADIUS OF GYRATION; RING SIZES; ROOT MEAN SQUARES; SOLVATION SHELL; SULFONATE GROUPS; TRIFLIC ACIDS; TRIFLUOROMETHANE SULFONIC ACID; WATER MOLECULE;

DEFECT STRUCTURES;

EID: 73349108471     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907853p     Document Type: Article

References (82)

1. Crabtree, G. W.; Dresselhaus, M. S.; Buchanan, M. V. Phys. Today 2004, 57, 39-44.
2. Kreuer, K.-D.; Paddison, S. J.; Spohr. E.; Schuster, M. Chem. Rev. 2004, 104, 4637-4678.
3. Wikstrom, M. Curr. Opin. Struc. Biol. 1998, 8, 480-488.
4. Paddison, S. J.; Reagor, D. W.; Zawodzinski, T. A., Jr. J. Ellectroanal. Chem. 1998, 459, 91-97.
5. Paul, R.; Paddison, S. J. J. Chem. Phys. 2005, 123, 224704.
6. Paul, R.; Paddison, S. J. J. Phys. Chem. B 2004, 108, 13231-13241.
7. de Groot, B. L.; Grubmuller, H. Science 2001, 294, 2353-2357.
8. Kofinger, J.; Hummer, G.; Dellago, C. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 13218-13222.
9. Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Phys. Chem. 1995, 99, 5749-5752.
10. (a) Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150-161.
11. (b) Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601-604.
12. Schmitt, U. W.; Voth, G. A. J. Phys. Chem. B 1998, 102, 5547-5551.
13. Lapid, H. Agmon, N.; Petersen, M. K.; Voth, G. A. J. Chem. Phys. 2005, 122, 014506.
14. Paddison, S. J. Ann. Rev. Mater. Res. 2003, 33, 289-319.
15. Mauritz, K. A.; Moore, R. B. Chem. Rev. 2004, 104, 4535-4586.
16. Hamrock, S. J.; Yandrasits, M. A. Polym. Rev. 2006, 46, 219-244.
17. Devanathan, R. Enerey Environ. Sci. 2008, 1, 101-119.
18. Gebel, G.; Lambard, J. Macromolecules 1997, 30, 7914-7920.
19. Kreuer, K.-D.; Schuster, M.; Obliers, B.; Diat, O.; Traub, U.; Fuchs, A.; Klock, U.; Paddison, S. J.; Maier, J. J. Power Sources 2008, 178, 499-509.
20. Elliott, J. A.; Paddison, S. J. Phys. Chem. Chem. Phys. 2007, 9, 2602-2618.
21. Khalatur, P. G.; Talitskikh, S. K.; Khokhlov, A. R. Macromol. Theory Simul. 2002, 11, 566-586.
22. Yamamoto, S.; Hyodo, S. A. Polym. J. 2003, 35, 519-527.
23. Wescott, J. T.; Qi, Y.; Subramanian, L.; Capehart, T. W. J. Chem. Phys. 2006, 124, 134702.
24. Malek, K.; Eikerling, M.; Wang, Q. P.; Liu, Z. S.; Otsuka, S.; Zkizuki, K.; Abe, M. J. Chem. Phys. 2008, 129, 204702.
25. (a) Wu, D. S.; Paddison, S. J.; Elliott, J. A. Enerev Environ. Sci. 2008, 1, 284-293.
26. (b) Wu, D. S.; Paddison, S. J.; Elliott, J. A. Macromoleucules 2009, 43, 3358-3367.
27. Vishnyakov, A.; Neimark, A. V. J. Phys. Chem. B 2000, 104, 4471-4478.
28. Jang, S. S.; Molinero, V.; Cagin, T.; Goddard, W. A., III J. Phys. Chem. B 2004, 108, 3149-3157.
29. Urata, S.; Irisawa, J.; T'akada, A.; Shinoda, W.; Tsuzuki, S.; Mikami, M.J. Phys. Chem. B 2005, 10, 4269-4278.
30. Blake, N. P.; Mills, G.; Metiu, H. J. Phys. Chem. B 2007, 111, 2490-2494.
31. (a) Venkatnathan, A.; Devanathan, R.; Dupuis, M. J. Phys. Chem. B 2007, 111, 7234-7244.
32. (b) Devanathan, R.; Venkatnathan, A.; Dupuis, M. J. Phys. Chem. B 2007, 111, 8069-8079.
33. (c) Devanathan, R.; Venkatnathan, A.; Dupuis, M. J. Phys. Chem. B 2007, 111, 13006-13013.
34. Hristov, I. H. Paddison, S. J.; Paul, R. J. Phys. Chem. B 2008 112, 2937-2949.
35. Dokmaisrijan, S.; Spohr, E. J. Mol. Liq. 2006, 129, 92-100.
36. Petersen, M. K.; Voth, G. A. J. Phys. Chem. B 2006, 110, 18594-18600.
37. (a) Petersen, M. K.; Wang, F.; Blake, N. P.; Metiu, H.; Voth, G. A. J. Phys. Chem. B 2005, 109, 3727-3730.
38. (b) Petersen, M. K.; Hatt, A. J.; Voth, G. A. J. Phys. Chem. B 2008, 112, 7754-7761.
39. (a) Paddison, S. J. J. New Mater. Electrochem. Syst. 2001, 4, 197-207.
40. (b) Paddison, S. J.; Pratt, L. R.; Zawodzinski, T. A. J. Phys. Chem. A 2001, 105, 6266-6268.
41. (a) Paddison, S. J.; Elliott, J. A. J. Phys. Chem. A 2005, 109, 7583-7593.
42. (b) Paddison, S. J.; Elliott, J. A. Phys. Chem. Chem. 2006, 18, 2193-2203.
43. (c) Paddison, S. J.; Elliott, J. A. Solid State Ionics 2006, 117, 2385-2390.
44. (d) Paddison, S. J.; Elliott, J. A. Solid State Ionics 2007, 178, 561-567.
45. Spencer, J. B.; Lundgren, J.-O. Acta Crystallogr. 1973, B29, 1923-1928.
46. Delaplane, R. G.; Lundgren, J.-O.; Olovsson, I. Acta Crystallogr. 1975, B31, 2202-2207.
47. Delaplane, R. G.; Lundgren, J.-O.; Olovsson, I. Acta Crystallogr. 1975, B31, 2208-2213.
48. Lundgren, J.-O. Acta. Crystallogr. 1978, B34, 2428-2431.
49. Lundgren, J.-O. Acta. Crystallogr. 1978, B34, 2432-2435.
50. Eikerling, M.; Paddison, S. J.; Pratt, L. R.; Zawodzinski, T. A., Jr. Chem. Phys. Lett. 2003, 368, 108-114.
51. (a) Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
52. (b) Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864-871.
53. (c) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133-1138.
54. (a) Marx, D.; Parrinello, M. Z. Phys. B; Condens. Matter 1994, 95, 143-144.
55. (b) Marx, D.; Parrinello, M. J. Chem. Phys. 1996, 104, 4077-4082.
56. (c) Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. J. Chem. Phys. 1996, 104, 5579-5588.
57. (d) Tuckerman, M. E. J. Phys.; Condens. Matter 2002, 14, R1297-R1355.
58. CPMD; Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
59. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
60. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
61. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006.
62. (a) von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Phys. Rev. Lett. 2004, 93, 153004.
63. (b) Lin, I.-C.; Coutinho-Neto, M. D.; Felsenheimer, C.; von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U. Phys. Rev. B 2007, 75, 205131.
64. (a) Lee, H.-S.; Tuckerman, M. E. J. Phys. Chem. A 2006, 110, 5549-5560.
65. (b) Lee, H.-S.; Tuckerman, M. E. J. Chem. Phys. 2006, 125, 154507.
66. (c) Lee, H.-S.; Tuckerman, M. E. J. Chem. Phys. 2007, 126, 164501.
67. Schmidt, J.; VandeVondele, J.; Kuo, I.-F. W.; Sebastiani, D.; Siepmann, J. I.; Hutter, J.; Mundy, C. J. J. Phys. Chem. B 2009, 113, 11959-11964.
68. Martyna, G. J.; Klein, M. L.; Tuckerman, M. E. J. Chem. Phys. 1992, 97, 2635-2643.
69. Knoll, L.; Marx, D. Eur. Phys. J. D 2000, 70, 353-362.
70. Tuckerman, M.; Berne, B.; Martyna, G.; Klein, M, J. Chem. Phys. 1993, 99, 2796-2808.
71. Kumar, R.; Schmidt, J. R.; Skinner, J. L. J. Chem. Phys. 2007, 126, 204107.
72. Stoyanov, E. S.; Stoyanova, I. V.; Tham, F. S.; Reed, C. A. J. Am. Chem. Soc. 2008, 130, 12128-12138.
73. Marx, D.; Tuckerman, M. E.; Parrinello, M. J. Phys.: Condens. Matter 2000, 12, A153-A159.
74. Barthel, J.; Meier, R.; Conway, B. E. J. Chem. Eng. Data 1999, 44, 155-156.
75. Iftimie, R.; Tuckerman, M. E. J. Chem. Phys. 2005, 122, 214508.
76. Resta, R.; Sorella, S. Phys. Rev. Lett. 1999, 82, 370-373.
77. Leuchs, M.; Zundel, G. J. Chem. Soc., Faraday Trans. 2 1978, 74, 2256-2267.
78. Bergstrom, P.-A.; Lindgren, J. J. Mol. Struct. 1990, 239, 103-111.
79. Gejji, S. P.; Hermansson, K.; Lindgren, J. J. Phys. Chem. 1993, 97, 6986-6989.
80. Stoyanov, E. S.; Kim, K.-C.; Reed, C. A. J. Phys. Chem. A 2004, 108, 9310-9315.
81. Godsil, C.; Royle, G. Algebraic Graph Theory; Springer: New York, 2001.
82. Wood, B. C.; Marzari, N. Phys. Rev. B 2007, 76, 134301.