Including many-body effects in models for ionic liquids

Theoretical Chemistry Accounts

Volumn 131, Issue 3, 2012, Pages 1-16

  Salanne, Mathieu ^a   Rotenberg, Benjamin ^a   Jahn, Sandro ^b   Vuilleumier, Rodolphe ^c   Simon, Christian ^a   Madden, Paul A ^d  

^a SORBONNE UNIVERSITÉ   (France)

^b GFZ GERMAN RESEARCH CENTRE FOR GEOSCIENCES   (Germany)

^c CNRS   (France)

^d UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

Force fitting; Ionic liquids; Polarizable force field

Indexed keywords

EID: 84857007079     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-012-1143-9     Document Type: Article

References (124)

1. Hansen JP, McDonald I (1986) Theory of simple liquids, 2nd edn. Academic Press, London.
2. Hallett JP, Welton T (2011) Chem Rev 111(5): 3508.
3. Jahn S, Madden PA (2007) Phys Earth Planet Inter 162: 129.
4. Guillot B, Sator N (2007) Geochim Cosmochim Acta 71(5): 1249.
5. Guillot B, Sator N (2007) Geochim Cosmochim Acta 71(18): 4538.
6. Vuilleumier R, Sator N, Guillot B (2009) Geochim Cosmochim Acta 73(20): 6313.
7. Chen GZ, Fray DJ, Farthing TW (2000) Nature 407(6802): 361.
8. Ghallali HE, Groult H, Barhoun A, Draoui K, Krulic D, Lantelme F (2009) Electrochim Acta 54: 3152.
9. Groult H, Barhoun A, Briot E, Lantelme F, Julien CM (2011) J Fluorine Chem 132(12): 1122.
10. Salanne M, Simon C, Turq P (2006) J Phys Chem B 110(8): 3504.
11. Salanne M, Simon C, Turq P, Madden PA (2008) J Phys Chem B 112(4): 1177.
12. Siqueira LJA, Ribeiro McC (2007) J Phys Chem B 111: 11776.
13. Borodin O (2009) J Phys Chem B 113(33): 11463.
14. Vatamanu J, Borodin O, Smith GD (2011) J Phys Chem B 115(12): 3073.
15. Maginn EJ (2007) Acc Chem Res 40: 1200.
16. Zhao W, Leroy F, Heggen B, Zahn S, Kirchner B, Balasubramanian S, Muller-Plathe F (2009) J Am Chem Soc 131(43): 15825.
17. Kohagen M, Brehm M, Thar J, Zhao W, Müller-Plathe F, Kirchner B (2011) J Phys Chem B 115(4): 693.
18. Stone AJ (2008) Science 321(5890): 787.
19. Ribeiro McC (2000) Phys Rev B 61(5): 3297.
20. Harding JH, Pyper NC (1995) Phil Mag Lett 71: 113.
21. Fowler PW, Madden PA (1984) Phys Rev B 29(2): 1035.
22. Fowler PW, Madden PA (1985) Phys Rev B 31(8): 5443.
23. Salanne M, Siqueira LJA, Seitsonen AP, Madden PA, Kirchner B (2012) Faraday Discuss 154: 171.
24. Wilson M, Madden PA, Pyper NC, Harding JH (1996) J Chem Phys 104: 8068.
25. Rowley AJ, J̈emmer P, Wilson M, Madden PA (1998) J Chem Phys 108: 10209.
26. J̈emmer P, Wilson M, Madden PA, Fowler PW (1999) J Chem Phys 111(5): 2038.
27. Stone AJ (1996) Theory of intermolecular forces. Oxford University Press, Oxford.
28. Tang K, Toennies J (1984) J Chem Phys 80(8): 3726.
29. Aguado A, Bernasconi L, Jahn S, Madden PA (2003) Faraday Discuss 124: 171.
30. Aguado A, Madden PA (2004) Phys Rev B 70: 245103.
31. Aguado A, Madden PA (2003) J Chem Phys 119(14): 7471.
32. Laino T, Hutter J (2008) J Chem Phys 129(7): 074102.
33. Wang B, Truhlar DG (2010) J Chem Theory Comput 6(11): 3330.
34. Wilson M, Madden PA (1993) J Phys Condens Matter 5: 6833.
35. Wilson M, Madden PA (1994) Phys Rev Lett 72(19): 3033.
36. Foy L, Madden P (2006) J Phys Chem B 110(31): 15302.
37. Heaton RJ, Brookes R, Madden PA, Salanne M, Simon C, Turq P (2006) J Phys Chem B 110(23): 11454.
38. Salanne M, Simon C, Turq P, Madden PA (2009) J Fluorine Chem 130(1): 38.
39. Bitrian V, Trullas J (2006) J Phys Chem B 110(14): 7490.
40. Bitrian V, Trullas J, Silbert J (2007) J Chem Phys 126(2): 021105.
41. Bitrian V, Trullas J (2008) J Phys Chem B 112(6): 1718.
42. Alcaraz O, Bitrian V, Trullas J (2011) J Chem Phys 134(1): 014505.
43. Bitrian V, Alcaraz O, Trullas J (2011) J Chem Phys 134(4): 044501.
44. CP2K developers group. http://cp2k. berlios. de.
45. Marrocchelli D, Salanne M, Madden PA, Simon C, Turq P (2009) Mol Phys 107(4-6): 443.
46. Marrocchelli D, Salanne M, Madden PA (2010) J Phys Condens Matter 22(15): 152102.
47. Norberg ST, Ahmed I, Hull S, Marrocchelli D, Madden PA (2009) J Phys Condens Matter 21(21): 215401.
48. Marrocchelli D, Madden PA, Norberg ST, Hull S (2009) J Phys Condens Matter 21(40): 405403.
49. Norberg ST, Hull S, Ahmed I, Eriksson SG, Marrocchelli D, Madden PA, Li P, Irvine JTS (2011) Chem Mater 23(6): 1356.
50. Marrocchelli D, Madden PA, Norberg ST, Hull S (2011) Chem Mater 23(6): 1365.
51. Tangney P, Scandolo S (2002) J Chem Phys 117(19): 8898.
52. Liang Y, Miranda C, Scandolo S (2006) J Chem Phys 125: 194524.
53. Giacomazzi L, Carrez P, Scandolo S, Cordier P (2011) Phys Rev B 83: 014110.
54. Fumi FG, Tosi MP (1964) J Phys Chem Solids 25: 31.
55. Tosi MP, Fumi FG (1964) J Phys Chem Solids 25: 45.
56. Lantelme F, Turq P, Quentrec B, Lewis JWE (1974) Mol Phys 28(6): 1537.
57. Lantelme F, Turq P (1982) J Chem Phys 77(6): 3177.
58. Anwar J, Frenkel D, Noro MG (2003) J Chem Phys 118(2): 728.
59. van Beest BWH, Kramer GJ, van Santen RA (1990) Phys Rev Lett 64(16): 1955.
60. Oeffner R, Elliott S (1998) Phys Rev B 58(22): 14791.
61. Car R, Parrinello M (1985) Phys Rev Lett 55(22): 2471.
62. Editorial (2010) Nat Mater 9: 687.
63. Laio A, Bernard S, Chiarotti GL, Scandolo S, Tosatti E (2000) Science 287: 1027.
64. Marzari N, Vanderbilt D (1997) Phys Rev B 56(20): 12847.
65. King-Smith R, Vanderbilt D (1993) Phys Rev B 47(3): 1651.
66. Vanderbilt D, King-Smith R (1993) Phys Rev B 48(7): 4442.
67. Souza I, Wilkens T, Martin RM (2000) Phys Rev B 62(3): 1666.
68. Silvestrelli PL, Parrinello M (1999) Phys Rev Lett 82(16): 3308.
69. Bernasconi L, Wilson M, Madden PA (2001) Comput Mater Sci 22(1-2): 94.
70. Bernasconi L, Madden PA, Wilson M (2002) Phys Chem Commun 5(1): 1.
71. Silvestrelli PL, Parrinello M (1999) J Chem Phys 111(8): 3572.
72. Sagui C, Pomorski P, Darden T, Roland C (2004) J Chem Phys 120(9): 4530.
73. Hult E, Rydberg H, Lundqvist B (1999) Phys Rev B 59(7): 4708.
74. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77: 3865.
75. Becke A (1988) Phys Rev A 38(6): 3098.
76. Lee C, Yang W, Parr RG (1988) Phys Rev B 37(2): 785.
77. Jahn S, Madden PA, Wilson M (2006) Phys Rev B 74: 024112.
78. Jahn S (2008) Am Mineral 93: 1486.
79. Hennet L, Pozdnyakova I, Cristiglio V, Cuello GJ, Jahn S, Krishnan S, Saboungi ML, Price DL (2007) J Phys Condens Matter 19: 455210.
80. Jahn S (2010) Acta Cryst A 66: 535.
81. Krishnan S, Hennet L, Jahn S, Key TA, Saboungi ML, Madden PA, Price DL (2005) Chem Mater 17: 2662.
82. Jahn S, Madden PA (2007) J Non Cryst Solids 353(32-40): 3500.
83. Pozdnyakova I, Hennet L, Brun JF, Zanghi D, Brassamin S, Cristiglio V, Price DL, Albergamo F, Bytchkov A, Jahn S, Saboungi ML (2007) J Chem Phys 126: 114505.
84. Drewitt JWE, Jahn S, Cristiglio V, Bytchkov A, Leydier M, Brassamin S, Fischer HE, Hennet L (2011) J Phys Condens Matter 23: 155101.
85. Adjaoud O, Steinle-Neumann G, Jahn S (2008) Chem Geol 256(3-4): 184.
86. Adjaoud O, Steinle-Neumann G, Jahn S (2011) Earth Planet Sci Lett 312(3-4): 463.
87. Salanne M, Simon C, Turq P, Heaton RJ, Madden PA (2006) J Phys Chem B 110(23): 11461.
88. Cantor S, Ward WT, Moynihan CT (1969) J Chem Phys 50(7): 2874.
89. Vaslow F, Narten AH (1973) J Chem Phys 59(9): 4949.
90. Salanne M, Simon C, Turq P, Madden PA (2007) J Phys Chem B 111(18): 4678.
91. Salanne M, Simon C, Turq P, Madden PA (2007) C R Chim 10: 1131.
92. Forsberg C (2005) Prog Nucl Energy 47(1-4): 32.
93. Pauvert O, Zanghi D, Salanne M, Simon C, Rakhmatullin A, Matsuura H, Okamoto Y, Vivet F, Bessada C (2010) J Phys Chem B 114(19): 6472.
94. Salanne M, Simon C, Groult H, Lantelme F, Goto T, Barhoun A (2009) J Fluorine Chem 130(1): 61.
95. Sarou-Kanian V, Rollet A-L, Salanne M, Simon C, Bessada C, Madden PA (2009) Phys Chem Chem Phys 11: 11501.
96. Merlet C, Madden PA, Salanne M (2010) Phys Chem Chem Phys 12: 14109.
97. Heaton RJ, Madden PA, Clark SJ, Jahn S (2006) J Chem Phys 125: 144104.
98. Umari P, Pasquarello A (2002) Phys Rev Lett 89(15): 157602.
99. Umari P, Pasquarello A (2005) Int J Quant Chem 101: 666.
100. Resta R (1998) Phys Rev Lett 80: 1800.
101. J̈emmer P, Fowler PW, Wilson M, Madden PA (1998) J Phys Chem A 102(43): 8377.
102. Buin A, Iftimie R (2009) J Chem Phys 131(23): 234507.
103. Salanne M, Simon C, Madden PA (2011) Phys Chem Chem Phys 13: 6305.
104. Duffy JA, Ingram MD (1971) J Am Chem Soc 93(24): 6448.
105. Angell CA (2009) J Solid State Electrochem 13: 981.
106. Aguado A, Madden PA (2005) Phys Rev Lett 94(6): 068501.
107. Rotenberg B, Salanne M, Simon C, Vuilleumier R (2010) Phys Rev Lett 104(13): 138301.
108. Brouder C, Panati G, Calandra M, Mourougane C, Marzari N (2007) Phys Rev Lett 98(046402).
109. Silvestrelli PL (2008) Phys Rev Lett 100(5): 053002.
110. Gordon R, Kim Y (1972) J Chem Phys 56(6): 3122.
111. Barker D, Sprik M (2003) Mol Phys 101(8): 1183.
112. Lee H, Lee C, Parr RG (1991) Phys Rev A 44(1): 768.
113. Tran F, Wesolowski T (2002) Int J Quant Chem 89: 441.
114. Ohtori N, Salanne M, Madden PA (2009) J Chem Phys 130(10): 104507.
115. Zhu W, Toulouse J, Savin A, Ángyán JG (2010) J Chem Phys 132(24): 244108.
116. Grimme S (2004) J Comput Chem 25(12): 1463.
117. Vydrov OA, van Voorhis T (2010) Phys Rev A 81: 062708.
118. Fowler PW, Knowles PJ, Pyper NC (1985) Mol Phys 56(1): 83.
119. Andersson Y, Langreth DC, Lundqvist BI (1996) Phys Rev Lett 76(1): 102.
120. Yan T, Burnham CJ, Del Popolo MG, Voth GA (2004) J Phys Chem B 108(32): 11877.
121. Chang TM, Dang LX (2009) J Phys Chem A 113(10): 2127.
122. Yan T, Wang Y, Knox C (2010) J Phys Chem B 114: 6905.
123. Bedrov D, Borodin O, Li Z, Smith G (2010) J Phys Chem B 114: 4984.
124. Schroder C, Steinhauser O (2010) J Chem Phys 133: 154511.