Microscopic origin of the deviation from stokes-einstein behavior observed in dynamics of the KSCN aqueous solutions: A MD simulation study

Journal of Physical Chemistry B

Volumn 117, Issue 10, 2013, Pages 2992-3004

  Zhang, Qiang ^a,d   Xie, Wenjun ^b   Bian, Hongtao ^c   Gao, Yi Qin ^b   Zheng, Junrong ^c   Zhuang, Wei ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b PEKING UNIVERSITY   (China)

^c RICE UNIVERSITY   (United States)

^d BOHAI UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; MOLECULAR DYNAMICS; SOLUTIONS;

CONCENTRATION DEPENDENCE; DYNAMICAL PHENOMENA; INFRARED MEASUREMENTS; IONIC SOLUTIONS; MOLECULAR DYNAMICS SIMULATIONS; RESIDENCE TIME ANALYSIS; ROTATIONAL MOBILITY; TRANSLATIONAL MOBILITIES;

IONS;

EID: 84875194376     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp400441e     Document Type: Article

References (94)

1. Marcus, Y.; Hefter, G. Ion Pairing Chem. Rev. 2006, 106, 4585-4621
2. Marcus, Y. Effect of Ions on the Structure of Water: Structure Making and Breaking Chem. Rev. 2009, 109, 1346-1370
3. Ohtaki, H.; Radnai, T. Structure and Dynamics of Hydrated Ions Chem. Rev. 1993, 93, 1157-1204
4. Inman, D.; Lovering, D. G. Ionic Liquids; Plenum Press: New York, London, 1981.
5. Ball, P. Water as an Active Constituent in Cell Biology Chem. Rev. 2008, 108, 74-108
6. Debye, P.; Hückel, E. The Theory of Electrolytes I. The Lowering of the Freezing Point and Related Occurrences Z. Phys. 1923, 24, 185-206
7. Kjellander, R. Distribution Function Theory of Electrolytes and Electrical Double Layers: Charge Renormalisation and Dressed Ion Theory NATO Sci. Ser., II 2003, 46, 317-364
8. Xiao, T.; Song, X. A Molecular Debye-Huckel Theory and Its Applications to Electrolyte Solutions J. Chem. Phys. 2011, 135, 104104-104114
9. Nostro, P. L.; Ninham, B. W. Hofmeister Phenomena: An Update on Ion Specificity in Biology Chem. Rev. 2012, 112, 2286-2322
10. Omta, A. W.; Kropman, M. F.; Woutersen, S.; Bakker, H. J. Negligible Effect of Ions on the Hydrogen-Bond Structure in Liquid Water Science 2003, 301, 347-349
11. Skinner, J. L. Following the Motions of Water Molecules in Aqueous Solutions Science 2010, 328, 985-986
12. Tielrooij, K. J.; Garcia-Araez, N.; Bonn, M.; Bakker, H. J. Cooperativity in Ion Hydration Science 2010, 328, 1006-1009
13. Chandra, A. Effects of Ion Atmosphere on Hydrogen-Bond Dynamics in Aqueous Eectrolyte Solutions Phys. Rev. Lett. 2000, 85, 768-771
14. + with Refined Polarizable Model Potentials J. Chem. Phys. 2003, 118, 7062-7073
15. Mancinelli, R.; Botti, A.; Bruni, F.; Ricci, M. A.; Soper, A. K. Perturbation of Water Structure due to Monovalent Ions in Solution Phys. Chem. Chem. Phys. 2007, 9, 2959-2967
16. Jungwirth, P.; Tobias, D. J. Specific Ion Effects at the Air/Water Interface Chem. Rev. 2006, 106, 1259-1281
17. Rembert, K. B.; Paterová, J.; Heyda, J.; Hilty, C.; Jungwirth, P.; Cremer, P. S. The Molecular Mechanisms of Ion-Specific Effects on Proteins J. Am. Chem. Soc. 2012, 134, 10039-10046
18. Chang, T. M.; Dang, L. X. Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces Chem. Rev. 2006, 106, 1305-1322
19. Wynne, K.; Hunt, N. T. Ultrafast Chemical Dynamics Phys. Chem. Chem. Phys. 2012, 14, 6154-6155
20. Lin, K.; Zhou, X. G.; Luo, Y.; Liu, S. L. The Microscopic Structure of Liquid Methanol from Raman Spectroscopy J. Phys. Chem. B 2010, 114, 3567-3573
21. Fayer, M. D.; Moilanen, D. E.; Wong, D.; Rosenfeld, D. E.; Fenn, E. E.; Park, S. Water Dynamics in Salt Solutions Studied with Ultrafast Two-Dimensional Infrared (2D IR) Vibrational Echo Spectroscopy Acc. Chem. Res. 2009, 42, 1210-1219
22. Luzar, A.; Chandler, D. Hydrogen-Bond Kinetics in Liquid Water Nature 1996, 379, 55-57
23. Loparo, J. J.; Roberts, S. T.; Tokmakoff, A. Multidimensional Infrared Spectroscopy of Water. II. Hydrogen Bond Switching Dynamics J. Chem. Phys. 2006, 125 (194522) 1-12
24. Sciortino, F.; Geiger, A.; Stanley, H. E. Effect of Defects on Molecular Mobility in Liquid Water Nature 1991, 354, 218-221
25. Laage, D.; Hynes, J. T. On the Residence Time for Water in a Solute Hydration Shell: Application to Aqueous Halide Solutions J. Phys. Chem. B 2008, 112, 7697-7701
26. Xu, H.; Berne, B. J. Hydrogen-Bond Kinetics in the Solvation Shell of a Polypeptide J. Phys. Chem. B 2001, 105, 11929-11932
27. Pitzer, K. S. Activity Coefficients in Electrolyte Solutions; CRC Press: Boca Raton, FL, 1991.
28. Pitzer, K. S.; Mayorga, G. Thermodynamics of Electrolytes. III. Activity and Osmotic Coefficients for 2-2 Electrolytes J. Solution Chem. 1974, 3, 539-546
29. Sutherland, W. XVIII. Ionization, Ionic Velocities, and Atomic Sizes Philos. Mag. 1902, 3, 161-177
30. Bjerrum, N. Z. Elektrochem. 1918, 24, 300-321
31. Arrhenius, S. Z. Ueber die Dissociation der im Wasser gelösten Stoffe Phys. Chem. 1887, 1, 631-648
32. Fuoss, R. M. Conductimetric Determination of Thermodynamic Pairing Constants for Symmetrical Electrolytes Proc. Natl. Acad. Sci. U.S.A. 1980, 77, 34-38
33. Oelkers, E. H.; Helgeson, H. C. Multiple Ion Association in Supercritical Aqueous Solutions of Single Electrolytes Science 1993, 261, 888-891
34. Johnson, K. S.; Pytkowicz, R. M. Ion Association and Activity Coefficients in Multicomponent Solutions. In Activity Coefficients on Electrolyte Solutions; Pytkowicz, R. M., Ed.; CRC Press, Inc.: Boca Raton, FL, 1979.
35. Dillon, S. R.; Dougherty, R. C. NMR Evidence of Weak Continuous Transitions in Water and Aqueous Electrolyte Solutions J. Phys. Chem. A 2003, 107, 10217-10220
36. Georgalis, Y.; Kierzek, A. M.; Saenger, W. Cluster Formation in Aqueous Electrolyte Solutions Observed by Dynamic Light Scattering J. Phys. Chem. B 2000, 104, 3405-6
37. Patra, M.; Karttunen, M. Systematic Comparison of Force Fields for Microscopic Simulations of NaCl in Aqueous Solutions: Diffusion, Free Energy of Hydration, and Structural Properties J. Comput. Chem. 2004, 25, 678-689
38. Koneshan, S.; Rasaiah, J. C. Computer Simulation Studies of Aqueous Sodium Chloride Solutions at 298 and 683 K J. Chem. Phys. 2000, 113, 8125-8137
39. Chowdhuri, S.; Chandra, A. Molecular Dynamics Simulations of Aqueous NaCl and KCl Solutions: Effects of Ion Concentration on the Single-Particle, Pair, and Collective Dynamical Properties of Ions and Water Molecules J. Chem. Phys. 2001, 115, 3732-3741
40. Sherman, D. M.; Collings, M. D. Ion Association in Concentrated NaCI Brines from Ambient to Supercritical Conditions: Results from Classical Molecular Dynamics Simulations Geochem. Trans. 2002, 3, 102-107
41. Degrève, L.; da Silva, F. L. B. Structure of Concentrated Aqueous NaCl Solution: A Monte Carlo Study J. Chem. Phys. 1999, 110, 3070-3078
42. Degrève, L.; da Silva, F. L. B. Large Ionic Clusters in Concentrated Aqueous NaCl Solution J. Chem. Phys. 1999, 111, 5150-5157
43. Fennell, C. J.; Bizjak, A.; Vlachy, V.; Dill, K. A. Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions J. Phys. Chem. B 2009, 113, 6782-6792
44. Chen, A. A.; Pappu, R. V. Quantitative Characterization of Ion Pairing and Cluster Formation in Strong 1:1 Electrolytes J. Phys. Chem. B 2007, 111, 6469-6478
45. Bian, H. T. Ion Clustering in Aqueous Solutions Probed with Vibrational Energy Transfer Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 4737-4742
46. Bian, H.; Li, J.; Zhang, Q.; Chen, H.; Zhuang, W.; Gao, Y.; Zheng, J. Ion Segregation in Aqueous Solutions J. Phys. Chem. B 2012, 116, 14426-14432
47. Einstein, A. Investigations on the Theory of the Brownian Motion; Dover: New York, 1956.
48. Debye, P. Polar Molecules; Dover: New York, 1929.
49. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. The Missing Term in Effective Pair Potentials Phys. Chem. 1987, 91, 6269-6271
50. Dang, L. X. Mechanism and Thermodynamics of Ion Selectivity in Aqueous. Solutions of 18-Crown-6 Ether: A Molecular Dynamics Study J. Am. Chem. Soc. 1995, 117, 6954-6960
51. Dang, L. X. Fluoride-Fluoride Association in Water from Molecular Dynamics Simulations Chem. Phys. Lett. 1992, 200, 21-25
52. Dang, L. X.; Garrett, B. C. Photoelectron Spectra of the Hydrated Iodine Anion from Molecular Dynamics Simulations J. Chem. Phys. 1993, 99, 2972-2977
53. Lee, S. H.; Rasaiah, J. C. Molecular Dynamics Simulation of Ion Mobility. 2. Alkali Metal and Halide Ions Using the SPC-E Model for Water at 25 C J. Phys. Chem. 1996, 100, 1420
54. Horinek, D.; Mamatkulov, S. I.; Netz, R. R. Rational Design of Ion Force Fields Based on Thermodynamic Solvation Properties J. Chem. Phys. 2009, 130, 124507-21
55. Andersen, H. C. Rattle: A "Velocity" Version of the Shake Algorithm for Molecular Dynamics Calculations J. Comput. Phys. 1983, 52, 24-34
56. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1987.
57. Nosé, S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble Mol. Phys. 1984, 52, 255-268
58. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
59. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Hauk, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81, 3684-3690
60. Darden, T.; York, D.; Pedersen, L. Particle Mesh Ewald: An Nlog(N) Method for Ewald Sums in Large Systems J. Chem. Phys. 1993, 98, 10089-10092
61. Ponder, J. W.; Richards, F. M. An Efficient Newton-Like Method for Molecular Mechanics Energy Minimization of Large Molecules J. Comput. Chem. 1987, 8, 1016-1026
62. 2O at 25 C J. Solution Chem. 1992, 21, 1115-1129
63. Mile, V.; Pusztai, L.; Dominguez, H.; Pizio, O. Understanding the Structure of Aqueous Cesium Chloride Solutions by Combining Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling J. Phys. Chem. B 2009, 113, 10760-10769
64. Tay, K. A.; Bresme, F. Kinetic of Hydrogen-Bond Rearrangements of Bulk Water Phys. Chem. Chem. Phys. 2009, 11, 409-415
65. Impey, R. W.; Madden, P. A.; MacDonald, I. R. Hydration and Mobility of Ions in Solution J. Phys. Chem. 1983, 87, 5071-5083
66. Koneshan, S.; Rasaiah, J. C.; Lynden-Bell, R. M.; Lee, S. H. Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 C J. Phys. Chem. B 1998, 102, 4193-4204
67. - Phys. Chem. Chem. Phys. 2011, 13, 19895-19901
68. Laage, D.; Hynes, J. T. A Molecular Jump Mechanism of Water Reorientation Science 2006, 311, 832-835
69. Geerke, D. P.; Oostenbrink, C.; van der Vegt, N. F. A.; van Gunsteren, W. F. An Effective Force Field for Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide-Water Mixtures J. Phys. Chem. B 2004, 108, 1436-1445
70. Packer, K. J.; Tomlinson, D. J. Nuclear Spin Relaxation and Self-Diffusion in the Binary System, Dimethylsulphoxide (DMSO) + Water Trans. Faraday Soc. 1971, 67, 1302-1314
71. Botti, A.; Pagnotta, S. E.; Bruni, F.; Ricci, M. A. Solvation of KSCN in Water J. Phys. Chem. B 2009, 113, 10014-10021
72. Yang, L. J.; Fan, Y. B.; Gao, Y. Q. Differences of Cations and Anions: Their Hydration, Surface Adsorption, and Impact on Water Dynamics J. Phys. Chem. B 2011, 115, 12456-12465
73. Collins, K. D.; Neilson, G. W.; Enderby, J. E. Ions in Water: Characterizing the Forces that Control Chemical Processes and Biological Structure Biophys. Chem. 2007, 128, 95-104
74. Tielrooij, K. J.; van der Post, S. T.; Hunger, J.; Bonn, M.; Bakker, H. J. Anisotropic Water Reorientation around Ions J. Phys. Chem. B 2011, 115, 12638-12647
75. Turton, D. A.; Hunger, J.; Hefter, G.; Buchner, R.; Wynne, K. Glasslike Behavior in Aqueous Electrolyte Solutions J. Chem. Phys. 2008, 128, 161102-161105
76. Landau, L. D.; Lifshitz, E. M. Fluid Mechanics; Pergamon Press: Oxford, U.K., 1959.
77. Dote, J. L.; Kivelson, D.; Schwartz, R. N. A Molecular Quasi-Hydrodynamic Free-Space Model for Molecular Rotational Relaxation in Liquids J. Phys. Chem. 1981, 85, 2169-2180
78. Horng, M. L.; Gardecki, J. A.; Maroncelli, M. The Rotational Dynamics of Coumarin 153: Time-Dependent Friction, Non-Hydrodynamic Behavior, and Dielectric Friction J. Phys. Chem. A 1997, 101, 1030-1047
79. Mukherjee, A.; Bagchi, B. Solvent Frictional Forces in the Rotational Diffusion of Proteins in Water Curr. Sci. 2006, 91, 1208-1216
80. Mukherjee, A.; Bagchi, B. Rotational Friction on Globular Proteins Combining Dielectric and Hydrodynamic Effects Chem. Phys. Lett. 2005, 404, 409-413
81. Raviv, U.; Klein, J. Fluidity of Bound Hydration Layers Science 2002, 297, 1540-1543
82. Balabai, N.; Waldeck, D. H. Solute-Solvent Frictional Coupling in Electrolyte Solutions. Role of Ion Pairs J. Phys. Chem. B 1997, 101, 2339-2347
83. Dutt, G. B.; Ghanty, T. K. Rotational Diffusion of Coumarins in Electrolyte Solutions: The Role of Ion Pairs J. Phys. Chem. B 2003, 107, 3257-3264
84. Laage, D.; Hynes, J. T. On the Molecular Mechanism of Water Reorientation J. Phys. Chem. B 2008, 112, 14230-14242
85. Zhang, X.; Zhang, Q.; Zhao, D. Hydrogen Bond Lifetime Definitions and the Relaxation Mechanism in Water Solutions Acta Phys.-Chim. Sin. 2011, 27, 2547-2552
86. Laage, D.; Hynes, J. T. Do More Strongly Hydrogen-Bonded Water Molecules Reorient More Slowly? Chem. Phys. Lett. 2006, 433, 80-85
87. Jenkins, H. D. B.; Marcus, Y. Viscosity B-Coefficients of Ions in Solution Chem. Rev. 1995, 95, 2695-2724
88. Marcus, Y. The Viscosity B-Coefficient of the Thiocyanate Anion J. Chem. Eng. Data 2012, 57, 617-619
89. Nakahara, M.; Yoshimoto, Y. Hydrophobic Slowdown and Hydrophilic Speedup of Water Rotation in Supercooled Aqueous Solutions of Benzene and Phenol J. Phys. Chem. 1995, 99, 10698-10700
90. Giovambattista, N.; Rossky, P. J.; Debenedetti, P. G. Effect of Pressure on the Phase Behavior and Structure of Water Confined between Nanoscale Hydrophobic and Hydrophilic Plates Phys. Rev. E 2006, 73, 041604-14
91. Molinero, V.; ÇaǧIn, T.; Goddard, W. A., III. Mechanisms of Nonexponential Relaxations in Supercooled Glucose Solutions: the Role of Water Facilitation J. Phys. Chem. A 2004, 108, 3699-3712
92. Russo, D.; Ollivier, J.; Teixeira, J. Water Hydrogen Bond Analysis on Hydrophilic and Hydrophobic Biomolecule Sites Phys. Chem. Chem. Phys. 2008, 10, 4968-4974
93. Li, J.; Bian, H.; Chen, H.; Wen, X.; Hoang, B. T.; Zheng, J. Ion Association in Aqueous Solutions Probed through Vibrational Energy Transfers among Cation, Anion, and Water Molecules J. Phys. Chem. B 2013, 10.1021/jp3053373
94. Li, J.; Bian, H.; Wen, X.; Chen, H.; Yuan, K.; Zheng, J. Probing Ion/Molecule Interactions in Aqueous Solutions with Vibrational Energy Transfer J. Phys. Chem. B 2012, 116, 12284-12294