Structure and dynamics of uranyl(VI) and plutonyl(VI) cations in ionic liquid/water mixtures via molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 117, Issue 37, 2013, Pages 10852-10868

  Maerzke, Katie A ^a   Goff, George S ^c   Runde, Wolfgang H ^c   Schneider, William F ^a,b   Maginn, Edward J ^a  

^a University of Notre Dame   (United States)

^b UNIVERSITY OF NOTRE DAME   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROPHOBIC IONIC LIQUID; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL OF MEAN FORCE; SELF-DIFFUSION COEFFICIENTS; SEPARATION TECHNOLOGIES; SPECTROSCOPIC MEASUREMENTS; STRUCTURE AND DYNAMICS; VELOCITY AUTOCORRELATION FUNCTIONS;

DIFFUSION; DIMERS; DYNAMICS; LIGANDS; MIXTURES; MOLECULAR DYNAMICS; MOLECULES; POSITIVE IONS; SOLVATION; URANIUM; URANIUM ALLOYS;

IONIC LIQUIDS;

EID: 84884529941     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp405473b     Document Type: Article

References (139)

1. Wick, O. J. Plutonium Handbook: A Guide to the Technology; American Nuclear Society: La Grange Park, IL, 1981; Vol. 1-2.
2. Lanham, W. B.; Runion, T. C. PUREX Process for Plutonium and Uranium Recovery; ORNL-479; Oak Ridge National Laboratory, Oak Ridge, TN, 1949.
3. Forsyth, S. A.; Pringle, J. M.; MacFarlane, D. R. Ionic Liquids: An Overview Aust. J. Chem. 2004, 57, 113-119
4. Binnemans, K. Lanthanides and Actinides in Ionic Liquids Chem. Rev. 2007, 107, 2592-2614
5. Sun, X.; Luo, H.; Dai, S. Ionic Liquids-Based Extraction: A Promising Strategy for the Advanced Nuclear Fuel Cycle Chem. Rev. 2012, 112, 2100-2128
6. Cocalia, V. A.; Gutowski, K. E.; Rogers, R. D. The Coordination Chemistry of Actinides in Ionic Liquids: A Review of Experiment and Simulation Coordin. Chem. Rev. 2006, 250, 755-764
7. Venkatesan, K. A.; Srinivasan, T. G.; Rao, P. R. V. A Review on the Electrochemical Applications of Room Temperature Ionic Liquids in Nuclear Fuel Cycle J. Nuc. Radiochem. Sci. 2009, 10, R1-R6
8. Takao, K.; Bell, T. J.; Ikeda, Y. Actinide Chemistry in Ionic Liquids Inorg. Chem. 2013, 52, 3459-3472
9. Rao, P. R. V.; Venkatesan, K. A.; Rout, A.; Srinivasan, T. G.; Nagarajan, K. Potential Applications of Room Temperature Ionic Liquids for Fission Products and Actinide Separation Sep. Sci. Technol. 2012, 47, 204-222
10. Venkatesan, K. A.; Rao, C. J.; Nagarajan, K.; Rao, V. P. R. Electrochemical Behavior of Actinides and Fission Products in Room Temperature Ionic Liquids Int. J. Electrochem. 2012, 841456
11. Visser, A. E.; Rogers, R. D. Room-Temperature Ionic Liquids: New Solvents for f-Element Separations and Associated Solution Chemistry J. Solid State Chem. 2003, 171, 109-113
12. Lopes, J. N. A. C.; Padua, A. A. H. Nanostructural Organization in Ionic Liquids J. Phys. Chem. B 2006, 110, 3330-3335
13. Chiappe, C. Nanostructural Organization of Ionic Liquids: Theoretical and Experimental Evidences of the Presence of Well Defined Local Structure in Ionic Liquids Monotsh. Chem. 2007, 138, 1035-1043
14. Castner, E. W.; Margulis, C. J.; Maroncelli, M.; Wishart, J. F. Ionic Liquids: Structure and Photochemical Reactions Annu. Rev. Phys. Chem. 2011, 62, 85-105
15. Maginn, E. J. Molecular Simulation of Ionic Liquilds: Current Status and Future Opportunities J. Phys.: Condens. Matter 2009, 21, 373101
16. Hanke, C. G.; Lynden-Bell, R. M. A Simulation Study of Water-Dialkylimidazolium Ionic Liquid Mixtures J. Phys. Chem. B 2003, 107, 10873-10878
17. Sieffert, N.; Wipff, G. The [BMI][Tf2N] Ionic Liquid/Water Binary System: A Molecular Dynamics Study of Phase Separaton and of the Liquid-Liquid Interface J. Phys. Chem. B 2006, 110, 13076-13085
18. Schreckenbach, G.; Shamov, G. A. Theoretical Actinide Molecular Science Acc. Chem. Res. 2010, 43, 19-29
19. Bühl, M.; Wipff, G. Insights into Uranyl Chemistry from Molecular Dynamics Simulations ChemPhysChem 2011, 12, 3095-3105
20. 2+ J. Phys. Chem. A 1999, 103, 1831-1837
21. Hay, P. J.; Martin, R. L.; Schreckenbach, G. Theoretical Studies of the Properties and Solution Chemistry of AnO 2 2+ and AnO 2 + Aquo Complexes for An = U, Np, and Pu J. Phys. Chem. A 2000, 104, 6259-6270
22. Tsushima, S.; Suzuki, A. Hydration Numbers of Pentavalent and Hexavalent Uranyl, Neptunyl, and Plutonyl J. Mol. Struct.: THEOCHEM 2000, 529, 21-25
23. Shamov, G. A.; Schreckenbach, G. Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method J. Phys. Chem. A 2005, 109, 10961-10974
24. + Complexes (n = 4-6) in Aqueous Solution and Gas Phase J. Chem. Phys. 2005, 123, 114309
25. -) in Aqueous Solution, Studied by Density Functional Theory Methods Dalton Trans. 2009, 5902-5909
26. Odoh, S. O.; Schreckenback, G. Theoretical Study of the Structural Properties of Plutonium(IV) and (VI) Complexes J. Phys. Chem. A 2011, 115, 144110-14119
27. Chaumont, A.; Engler, E.; Wipff, G. Uranyl and Strontium Salt Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation Inorg. Chem. 2003, 42, 5348-5356
28. Chaumont, A.; Wipff, G. Solvation of Uranyl(II), Europium(III) and Europium(II) Cations in Basic Room-Temperature Ionic Liquids: A Theoretical Study Chem.-Eur. J. 2004, 10, 3919-3930
29. Chaumont, A.; Wipff, G. Solvation of Uranyl(II) and Europium(III) Cations and Their Chloro Complexes in a Room-Temperature Ionic Liquid. A Theoretical Study of the Effect of Solvent "Humidity Inorg. Chem. 2004, 43, 5891-5901
30. Chaumont, A.; Wipff, G. Solvation of Uranyl-CMPO Complexes in Dry vs. Humid Forms of the [BMI][PF6] Ionic Liquid. A Molecular Dynamics Study Phys. Chem. Chem. Phys. 2006, 8, 494-502
31. Schurhammer, R.; Wipff, G. Solvation of Uranium Hexachloro Complexes in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation in Two Liquids J. Phys. Chem. B 2007, 111, 4659-4668
32. - Anions Investigated by Extended X-ray Absorption Fine Structure and UV-Visible Spectroscopies and Molecular Dynamics Simulations Inorg. Chem. 2007, 46, 4815-4826
33. Chaumont, A.; Wipff, G. Chloride Complexation by Uranyl in a Room Temperature Ionic Liquid. A Computational Study J. Phys. Chem. B 2008, 112, 12014-12023
34. Gaillard, C.; Chaumont, A.; Billard, I.; Hennig, C.; Ouadi, A.; Georg, S.; Wipff, G. Competitive Complexation of Nitrates and Chlorides to Uranyl in a Room Temperature Ionic Liquid Inorg. Chem. 2010, 49, 6484-6494
35. Chaumont, A.; Klimchuk, O.; Gaillard, C.; Billard, I.; Ouadi, A.; Hennig, C.; Wipff, G. Perrhenate Complexation by Uranyl in Traditional Solvents and in Ionic Liquids: A Joint Molecular Dynamics/Spectroscopic Study J. Phys. Chem. B 2012, 116, 3205-3219
36. Anthony, J. L.; Maginn, E. J.; Brennecke, J. F. Solution Thermodynamics of Imidazolium-Based Ionic Liquids and Water J. Phys. Chem. B 2001, 105, 10942-10949
37. 2N] Hydrophobic Ionic Liquids J. Phys. Chem. B 2008, 112, 1604-1610
38. Zhong, X.; Liu, Z.; Cao, D. Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide J. Phys. Chem. B 2011, 115, 10027-10040
39. Zhong, X.; Fan, Z.; Liu, Z.; Cao, D. Local Structure Evolution and its Connection to Thermodynamics and Transport Properties of 1-Butyl-3- methylimidazolium Tetrafluoroborate and Water Mixtures by Molecular Dynamics Simulation J. Phys. Chem. B 2012, 116, 3249-3263
40. Rai, N.; Tiwari, S. P.; Maginn, E. J. Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects J. Phys. Chem. B 2012, 116, 10885-10897
41. + (n = 1,2) Ions with Water. Phys. Chem. Chem. Phys. DOI: 10.1039/C3CP52444B.
42. Zhang, Y.; Maginn, E. J. A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids J. Phys. Chem. B 2012, 116, 10036-10048
43. Dommert, F.; Wendler, K.; Berger, R.; Site, L. D.; Holm, C. Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments ChemPhysChem 2012, 13, 1625-1637
44. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
45. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
46. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free J. Comput. Chem. 2005, 26, 1701-1719
47. Lindahl, E.; Hess, B.; van der Spoel, D. GROMACS 3.0: A Package for Molecular Simulation and Trajectory Analysis J. Mol. Mod. 2001, 7, 306-317
48. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. GROMACS: A Message-Passing Parallel Molecular Dynamics Implementation Comput. Phys. Commun. 1995, 91, 43-56
49. Torrie, G. M.; Valleau, J. P. Monte Carlo Free Energy Estimates Using Non-Boltzmann Sampling-Application to Subcritical Lennard-Jones Fluid Chem. Phys. Lett. 1974, 28, 578-581
50. Torrie, G. M.; Valleau, J. P. Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling J. Comput. Phys. 1977, 23, 187-199
51. Kirkwood, J. G. Statistical Mechanics of Fluid Mixtures J. Chem. Phys. 1935, 3, 300-313
52. Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. The Weighted Histogram Analysis Method for Free Energy Calculation on Biomolecules 1. The Method J. Comput. Chem. 1992, 13, 1011-1021
53. Ferrenberg, A. M.; Swendsen, R. H. New Monte Carlo Technique for Studying Phase Transitions Phys. Rev. Lett. 1988, 61, 2635-2638
54. Ferrenberg, A. M.; Swendsen, R. H. Optimized Monte Carlo Data Analysis Phys. Rev. Lett. 1989, 63, 1195-1198
55. Hub, J. S.; de Groot, B. L.; van der Spoel, D. g-wham-A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates J. Chem. Theory Comput. 2010, 6, 3713-3720
56. 2- as Studied by Quantum Chemical Methods J. Am. Chem. Soc. 2001, 123, 11999-12008
57. Clavaguéra-Sarrio, C.; Brenner, V.; Hoyau, S.; Marsden, C. J.; Millie, P.; Dognon, J.-P. Modeling of Uranyl Cation-Water Clusters J. Phys. Chem. B 2003, 107, 3051-3060
58. Bühl, M.; Diss, R.; Wipff, G. Coordination Environment of Aqueous Uranyl(VI) Ion J. Am. Chem. Soc. 2005, 127, 13506-13507
59. 2+ Ion Revisited: The Importance of a Proper Treatment of Electron Correlation Chem.-Eur. J. 2007, 13, 800-811
60. + Ion Revisited: The Validity of the "n+1" Model J. Phys. Chem. A 2007, 111, 3613-3617
61. + Ion J. Chem. Phys. 2008, 128, 124507
62. + Ion in Aqueous Solution: An Ab Initio QMCF-MD Study J. Phys. Chem. A 2009, 113, 12496-12503
63. Kerisit, S.; Liu, C. Molecular Simulation of the Diffusion of Uranyl Carbonate Species in Aqueous Solution Geochim. Cosmochim. Acta 2010, 74, 4937-4952
64. Hagberg, D.; Karlström, G.; Roos, B. O.; Gagliardi, L. The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study J. Am. Chem. Soc. 2005, 127, 14250-14256
65. Bühl, M.; Kabrede, H.; Diss, R.; Wipff, G. Effect of Hydration on Coordination Properties of Uranyl(VI) Complexes. A First Principles Molecular Dynamics Study J. Am. Chem. Soc. 2006, 128, 6357-6368
66. Aberg, M.; Ferri, D.; Glaser, J.; Grenthe, I. Structure of the Hydrated Dioxouranium(VI) Ion in Aqueous Solution. An X-ray Diffraction and 1H NMR Study Inorg. Chem. 1983, 22, 3986-3989
67. 3+ by X-ray Absorption Fine Structure Spectroscopy Inorg. Chem. 1997, 36, 4676-4683
68. Wahlgren, U.; Moll, H.; Grenthe, I.; Schimmelpfennig, B.; Maron, L.; Vallet, V.; Gropen, O. Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation J. Phys. Chem. A 1999, 103, 8257-8264
69. Semon, L.; Boehme, C.; Billard, I.; Hennig, C.; Lutzenkirchen, K.; Reich, T.; Rossberg, A.; Rossini, I.; Wipff, G. Do Perchlorate and Triflate anions Bind to the Uranyl Cation in an Acidic Aqueous Medium? A Combinded EXAFS and Quantum Mechanical Investigation ChemPhysChem 2001, 2, 591-598
70. Neuefeind, J.; Soderholm, L.; Skanthakumar, S. Experimental Coordination Enviroment of Uranyl(VI) in Aqueous Solution J. Phys. Chem. A 2004, 108, 2733-2739
71. Soderholm, L.; Skanthakumar, S.; Neuefeind, J. Determination of Actinide Speciation in Solution Using High-Energy X-ray Scattering Anal. Bioanal. Chem. 2005, 383, 48-55
72. + (M = U, Np, Pu). An NMR Study Radiochim. Acta 1998, 83, 189-194
73. 6- and CMPO Complexes J. Mol. Struct.: THEOCHEM 1996, 366, 55-63
74. + and its Hydrolysis Products Chem. Phys. Lett. 2001, 334, 365-373
75. Ikeda, Y.; Soya, S.; Fukutomi, H.; Tomiyasu, H. Nuclear Magnetic Resonance Study of the Kinetics of the Water Exchange Process in the Equatorial Positions of Uranyl Complexes J. Inorg. Nucl. Chem. 1979, 41, 1333-1337
76. 6, HTf2N): A Combined Experimental and Theoretical Study Inorg. Chem. 2005, 44, 852-861
77. Nockemann, P.; Servaes, K.; van Deun, R.; van Hecke, K.; van Meervelt, L.; Binnemans, K.; Gorller-Walrand, C. Speciation of Uranyl Complexes in Ionic Liquids by Optical Spectroscopy Inorg. Chem. 2007, 46, 11335-11344
78. Pasilis, S. P.; Blumenfeld, A. Effect of Nitrate, Perchlorate, and Water on Uranyl(VI) Speciation in a Room-Temperature Ionic Liquid: A Spectroscopic Investigation Inorg. Chem. 2011, 50, 8302-8307
79. Cammarata, L.; Kazarian, S. G.; Salter, P. A.; Welton, T. Molecular States of Water in Room Temperature Ionic Liquids Phys. Chem. Chem. Phys. 2001, 3, 5192-5200
80. Kelkar, M. S.; Maginn, E. J. Effect of Temperature and Water Content on the Shear Viscoscity of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide as Studied by Atomistic Simulations J. Phys. Chem. B 2007, 111, 4867-4876
81. Chang, T. M.; Dang, L. X.; Devanathan, R.; Dupuis, M. Structure and Dynamics of N,N -Diethyl-N-methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations J. Phys. Chem. A 2010, 114, 12764-12774
82. Gutowski, K. E.; Dixon, D. A. Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution J. Phys. Chem. A 2006, 110, 8840-8856
83. John, G. H.; May, I.; Sharrad, C. A.; Sutton, A. D.; Collison, K.; Helliwell, M.; Sarsfield, M. J. The Synthesis, Structural, and Spectroscopic Characterization of Uranium(IV) Perrhenate complexes Inorg. Chem. 2005, 44, 7606-7615
84. John, G. H.; May, I.; Sarsfield, M. J.; Collison, D.; Helliwell, M. Dimeric Uranyl Complexes with Bridging Perrhenates Dalton Trans. 2007, 1603-1610
85. +): A Dimer Perspective and Outlook Helv. Chim. Acta 2009, 92, 2304-2312
86. Tsushima, S.; Brendler, V.; Fahmy, K. Aqueous Coordination Chemistry and Photochemistry of Uranyl(VI) Oxalate Revisited: A Density Functional Theory Study Dalton Trans. 2011, 40, 10953-10958
87. Feldman, I.; North, C. A.; Hunter, H. B. Equilibrium Constants for the Formation of Polynuclear Tridentate 1:1 Chelates in Uranyl-Malate, -Citrate, and -Tartrate systems J. Phys. Chem. 1930, 64, 1224-1230
88. 2O Inorg. Chem. 1995, 34, 4797-4807
89. Allen, P. G.; Shuh, D. K.; Bucher, J. J.; Edelstein, N. M.; Reich, T.; Denecke, M. A.; Nitsche, H. EXAFS Determinations of Uranium Structures: The Uranyl Ion Complexed with Tartaric, Citric, and Malic Acids Inorg. Chem. 1996, 35, 784-787
90. Grenthe, I.; Drozidziyński, J.; Fujino, T.; Buck, E. C.; Albrecht-Schmitt, T. E.; Wolf, S. F. Uranium. In The Chemistry of the Actinide and Transactinide Elements, 3 rd ed.
91. Morss, L. R.; Edelstein, N. M.; Fuger, J.; Katz, J. J., Eds.; Springer: Dordrecht, The Netherlands, 2008; Vol. 1, pp 253-698.
92. Aberg, M. On the Structures of the Predominant Hydrolysis Products of Uranyl(VI) in Solution Acta Chem. Scand. 1970, 24, 2901-2915
93. 2, a Water-Bridged Dimer of Uranyl Nitrate Inorg. Chem. 1980, 19, 1067-1069
94. 3 J. Phys. Chem. 1981, 85, 547-549
95. Faulques, E.; Russo, R. E.; Perry, D. L. Raman Studies of Uranyl Nitrate and its Hydroxy Bridged Dimer Spectrochim. Acta 1994, 50A, 757-763
96. Barnes, C. E.; Shin, Y.; Saengkerdsub, S.; Dai, S. EXAFS Study of Uranyl Nitrate Dimer at High and Low Temperature Inorg. Chem. 2008, 39, 862-864
97. Quilés, F.; Burneau, A. Infrared and Raman Spectra of Uranyl(VI) Oxo-Hydroxo Complexes in Acid Aqueous Solutions: A Chemometric Study Vibr. Spectrosc. 2000, 23, 231-241
98. 2+ J. Alloys Compd. 2001, 323-324, 859-863
99. Tsushima, S.; Rossberg, A.; Ikeda, A.; Müller, K.; Scheinost, A. C. Stoichiometry and Structure of Uranyl(VI) Hydroxo Dimer and Trimer Complexes in Aqueous Solution Inorg. Chem. 2007, 46, 10819-10826
100. Nockemann, P.; van Deun, R.; Thijs, B.; Huys, D.; Vanecht, E.; van Hecke, K.; van Meervelt, L.; Binnemans, K. Uranyl Complexes of Carboxyl-Functionalized Ionic Liquids Inorg. Chem. 2010, 49, 3351-3360
101. Chen, X.-Y.; Goff, G. S.; Quiroz-Guzman, M.; D. P. Fagnant, J.; Brennecke, J. F.; Scott, B. L.; Runde, W. Directed Nucleation of Monomeric and Dimeric Uranium(VI) Complexes with a Room Temperature Carboxyl-Functionalized Phosphonium Ionic Liquid Chem. Commun. 2013, 49, 1903-1905
102. Kannan, S.; Rajalakshmi, N.; Chetty, K. V.; Venugopal, V.; Drew, M. G. B. Complexes of the Uranyl Ion with Bis(diphenylphosphino)methane Dioxide Polyhedron 2004, 23, 1527-1533
103. 5] Polyhedron 2007, 26, 1383-1387
104. Zhu, L.; Yuan, D.; Li, B.; Li, H. Syntheses and Structures of Three Disulfoxide Uranyl Complexes J. Coord. Chem. 2010, 63, 3006-3015
105. Thuéry, P. Uranyl Ion Complexation by Citric and Tricarballylic Acids: Hydrothermal Synthesis and Structure of Two- and Three-Dimentional Uranium-Organic Frameworks Chem. Commun. 2006, 853-855
106. 2] Inorg. Chem. 2005, 44, 4934-4940
107. Babai, A.; Mudring, A.-V. The First Homoleptic Bis(trifluoromethanesulfonyl)amide Complex Compounds of Trivalent f-Elements Dalton Trans. 2006, 1828-1830
108. 3] Inorg. Chim. Acta 2007, 360, 2162-2168
109. 4] Z. Anorg. Allg. Chem. 2008, 634, 938-940
110. 5] Chem. Mater. 2005, 17, 6230-6238
111. Tang, S.; Babai, A.; Mudring, A.-V. Europium-Based Ionic Liquids as Luminescent Soft Materials Angew. Chem., Int. Ed. 2008, 47, 7631-7634
112. Williams, D. B.; Stoll, M. E.; Scott, B. L.; Costa, D. A.; W. J. Oldham, J. Coordination Chemistry of the Bis(trifluoromethanesulfonyl)imide) Anion: Molecular Interactions in Room Temperature Ionic Liquids Chem. Commun. 2005, 1438-1440
113. Babai, A.; Mudring, A.-V. Homoleptic Alkaline Earth Metal Bis(trifluoromethanesulfonyl)imide Complex Compounds Obtained from an Ionic Liquid Inorg. Chem. 2006, 45, 3249-3255
114. 3 (EMIm = 1-Ethyl-3-methylimidazolium): Structural Clue of Ionic Liquid Electrolytes for Lithium Batteries Solid State Sci. 2006, 8, 1103-1107
115. Zhou, Q.; Fitzgerald, K.; Boyle, P. D.; Henderson, W. A. Phase Behavior and Crystalline Phases of Ionic Liquid-Lithium Salt Mixtures with 1-Alkyl-3-methylimidazolium Salts Chem. Mater. 2010, 22, 1203-1208
116. Zhou, Q.; Boyle, P. D.; Malpezzi, L.; Mele, A.; Shin, J.-H.; Passerini, S.; Henderson, W. A. Phase Behavior of Ionic Liquid-LiX Mixtures: Pyrrolidinium Cations and TFSI Anions-Linking Structure to Transport Properties Chem. Mater. 2011, 23, 4331-4337
117. Schmeisser, M.; Heinemann, F. W.; Illner, P.; Puchta, R.; Zahl, A.; van Eldik, R. Coordination of 1,10-Phenanthroline and 2,2′-Bipyridine to Li in Different Ionic Liquids. How Innocent are Ionic Liquids? Inorg. Chem. 2011, 50, 6685-6695
118. Lasségues, J.-C.; Grondin, J.; Aupetit, C.; Johansson, P. Spectroscopic Identification of the Lithium Ion Transporting Species in LiTFSI-Doped Ionic Liquids J. Phys. Chem. A 2009, 113, 305-314
119. Borodin, O.; Smith, G. D. LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations J. Phys. Chem. B 2006, 110, 4971-4977
120. Borodin, O.; Smith, G. D.; Henderson, W. A. Li Cation Environment, Transport, and Mechanical Properties of the LiTFSI Doped n-Methyl-n- alkylpyrrolidinium TFSI Ionic Liquids J. Phys. Chem. B 2006, 110, 16879-16886
121. Li, Z.; Smith, G. D.; Bedrov, D. Li Solvation and Transport Properties in Ionic Liquid/Lithium Salt Mixtures: A Molecular Dynamics Simulation Study J. Phys. Chem. B 2012, 116, 12801-12809
122. Jiang, W.; Wang, Y.; Voth, G. A. Molecular Dynamics Simulation of Nanostructural Organization in Ionic Liquid/Water Mixtures J. Phys. Chem. B 2007, 111, 4812-4818
123. Spohr, H. V.; Patey, G. N. The Influence of Water on the Structural and Transport Properties of Model Ionic Liquids J. Chem. Phys. 2010, 132, 234510
124. + Complexes as Studied by Quantum Chemical Methods J. Am. Chem. Soc. 2004, 126, 7766-7767
125. Bühl, M.; Kabrede, H. Mechanism of Water Exchange in Aqueous Uranyl(VI) Ion. A Density Functional Molecular Dynamics Study Inorg. Chem. 2006, 45, 3834-3836
126. 2N] Inorg. Chem. 2006, 45, 10419-10421
127. Bühl, M.; Sieffert, N.; Golubnychiy, V.; Wipff, G. Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution J. Phys. Chem. A 2008, 112, 2428-2436
128. Soderholm, L.; Skanthakumar, S.; Wilson, R. E. Structural Correspondence Between Uranyl Chloride Complexes in Solution and Their Stability Constants J. Phys. Chem. A 2011, 115, 4959-4967
129. Impey, R. W.; Madden, P. A.; McDonald, I. R. Hydration of Mobility of Ions in Solution J. Phys. Chem. 1983, 87, 5071-5083
130. Giridhar, P.; Venkatesan, K. A.; Srinivasan, T. G.; Rao, P. R. V. Electrochemical Behavior of Uranium(VI) in 1-Butyl-3-methylimidazolium Chloride and Thermal Characterization of Uranium Oxide Deposit Electrochim. Acta 2007, 52, 3006-3012
131. Rao, C. J.; Venkatesan, K. A.; Nagarajan, K.; Srinivasan, T. G. Dissolution of Uranium Oxides and Electrochemical Behavior of U(VI) in Task Specific Ionic Liquid Radiochim. Acta 2008, 96, 403-409
132. Ikeda, Y.; Hiroe, K.; Asanuma, N.; Shirai, A. Electrochemical Studies on Uranyl(VI) Chloride Complexes in Ionic Liquid, 1-Butyl-3-methylimidazolium Chloride J. Nucl. Sci. Technol. 2009, 46, 158-162
133. Sornein, M.-O.; Cannes, C.; le Naour, C.; Hennig, C. Electrochemical Behavior of Tetrachloro and Tetrabromo Uranyl Complexes in Room Temperature Ionic Liquids J. Electroanal. Chem. 2011, 661, 49-56
134. Zhang, Q.; Huang, X.; Tang, H.; He, H. Electrochemical Behavior of Uranium(VI) in 1-Butyl-3-methylimidazolium Chloride J. Nucl. Radiochem. 2011, 33, 101-105
135. 2- in 1-Ethyl-3- methylimidazolium Based Ionic Liquids Sci. China Chem. 2012, 55, 1699-1704
136. Menjoge, A.; Dixon, J.; Brennecke, J. F.; Maginn, E. J.; Vasenkov, S. Influence of Water on Diffusion in Imidazolium-Based Ionic Liquids: A Pulsed Field Gradient NMR Study J. Phys. Chem. B 2009, 113, 6353-6359
137. Urahata, S. M.; Ribeiro, M. C. C. Single Particle Dynamics in Ionic Liquids of 1-Alkyl-3-methylimidazolium Cations J. Chem. Phys. 2005, 122, 024511
138. Schröder, U.; Wadhawan, J. D.; Compton, R. G.; Marken, F.; Suarez, P. A. Z.; Consorti, C. S.; de Souza, R. F.; Dupont, J. Water-Induced Accelerated Ion Diffusion: Voltammetric Studies in 1-Methyl-3-[2,6-(S)-dimethylocten-2-yl] imidazolium Tetrafluoroborate, 1-Butyl-3-methylimidazolium Tetrafluoroborate and Hexafluorophosphate Ionic Liquids New J. Chem. 2000, 24, 1009-1015
139. Liu, H.; Maginn, E. J. A Molecular Dynamics Investigation of the Structural and Dynamic Properties of the Ionic Liquid 1- n -Butyl-3- methylimidazolium Bis(trifluoromethanesulfonyl)imide J. Chem. Phys. 2011, 135, 124507