Ion-water clusters, bulk medium effects, and ion hydration

Journal of Chemical Physics

Volumn 135, Issue 5, 2011, Pages

  Merchant, Safir ^a   Dixit, Purushottam D ^a   Dean, Kelsey R ^a   Asthagiri, D ^a  

^a Whiting School of Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER SIZES; CLUSTERING REACTIONS; COARSE GRAINED MODELS; CONTINUUM MODEL; COORDINATION NUMBER; EXCESS CHEMICAL POTENTIALS; EXPERIMENTAL STUDIES; GASPHASE; HYDRATION FREE ENERGIES; HYDRATION THERMODYNAMICS; ION HYDRATION; ION-WATER CLUSTERS; MEDIUM EFFECT; QUASI-CHEMICAL; QUASI-CHEMICAL APPROXIMATION; QUASI-CHEMICAL THEORY; THEORETICAL APPROACH; WATER LIGANDS;

CHEMICAL POTENTIAL; CHEMICALS; CONTINUUM MECHANICS; COORDINATION REACTIONS; DENSITY MEASUREMENT (OPTICAL); FREE ENERGY; HYDRATION; IONIC CONDUCTION; THERMOCHEMISTRY; THERMODYNAMICS;

IONS;

ION; WATER;

ARTICLE; CHEMISTRY; THERMODYNAMICS;

IONS; THERMODYNAMICS; WATER;

EID: 80051705893     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3620077     Document Type: Article

References (61)

1. A. Castleman, Jr. and K. H. Bowen Jr., J. Phys. Chem. 100, 12911 (1996). 10.1021/jp961030k
2. P. Jungwirth and D. Tobias, Chem. Rev. 106, 1259 (2006). 10.1021/cr0403741 (Pubitemid 43676510)
3. M. K. Beyer, Mass Spec. Rev. 26, 517 (2007). 10.1002/mas.20135 (Pubitemid 47169777)
4. V. E. Bondybey and M. K. Beyer, Int. Rev. Phys. Chem. 21, 277 (2002). 10.1080/01442350210132741
5. W. H. Robertson and M. A. Johnson, Annu. Rev. Phys. Chem. 54, 173 (2003). 10.1146/annurev.physchem.54.011002.103801
6. P. Kebarle, Annu. Rev. Phys. Chem. 28, 445 (1977). 10.1146/annurev.pc.28. 100177.002305
7. G. Niedner-Schatteburg and V. E. Bondybey, Chem. Rev. 100, 4059 (2000). 10.1021/cr990065o (Pubitemid 32067773)
8. F. N. Keutsch and R. J. Saykally, Proc. Natl. Acad. Sci. U.S.A. 98, 10533 (2001). 10.1073/pnas.191266498 (Pubitemid 32878656)
9. J. Coe, Int. Rev. Phys. Chem. 20, 33 (2001). 10.1080/01442350010008589 (Pubitemid 32233554)
10. C. E. Klots, J. Phys. Chem. 85, 3585 (1981). 10.1021/j150624a013
11. M. D. Tissandier, K. A. Cowen, W. Y. Feng, E. GundGAUS lach, M. H. Cohen, A. D. Earhart, J. V. Coe, and T. R. Tuttle Jr., J. Phys. Chem. A 102, 7787 (1998). 10.1021/jp982638r
12. S. S. Xantheas, J. Am. Chem. Soc. 117, 10373 (1995). 10.1021/ja00146a023
13. J. J. Novoa, F. Mota, C. Valle, and M. Planas, J. Phys. Chem. A 101, 7842 (1997). 10.1021/jp970857r
14. I. A. Topol, G. Tawa, S. Burt, and A. A. Rashin, J. Chem. Phys. 111, 10998 (1999). 10.1063/1.480486
15. C. G. Zhan and D. A. Dixon, J. Phys. Chem. A 105, 11534 (2001). 10.1021/jp012536s (Pubitemid 35378548)
16. J. R. Pliego Jr. and J. M. Riveros, J. Phys. Chem. A 105, 7241 (2001). 10.1021/jp004192w (Pubitemid 35373203)
17. V. S. Bryantsev, M. S. Diallo, and W. A. Goddard III, J. Phys. Chem. B 112, 9709 (2008). 10.1021/jp802665d
18. C. P. Kelly, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B 110, 16066 (2006). 10.1021/jp063552y (Pubitemid 44366386)
19. M. Bustamante, I. Valencia, and M. Castro, J. Phys. Chem. A 115, 4115 (2011). 10.1021/jp108503e
20. L. R. Pratt and R. A. LaViolette, Mol. Phys. 94, 909 (1998). 10.1080/002689798167485
21. L. R. Pratt and S. B. Rempe, in Simulation and Theory of Electrostatic Interactions in Solution. Computational Chemistry, Biophysics, and Aqueous Solutions, edited by, L. R. Pratt, and, G. Hummer, (American Institute of Physics, Melville, NY, 1999), Vol. 492, pp. 172-201.
22. M. E. Paulaitis and L. Pratt, Adv. Protein Chem. 62, 283 (2002). 10.1016/S0065-3233(02)62011-X (Pubitemid 35204874)
23. T. L. Beck, M. E. Paulaitis, and L. R. Pratt, The Potential Distribution Theorem and Models of Molecular Solutions (Cambridge University Press, Cambridge, England, 2006).
24. L. R. Pratt and D. Asthagiri, in Free Energy Calculations: Theory and Applications in Chemistry and Biology, edited by, C. Chipot, and, A. Pohorille, (Springer, New York, 2007), Vol. 86, Chap. 9, pp. 323-351.
25. S. B. Rempe, L. Pratt, and G. Hummer, J. Am. Chem. Soc. 122, 966 (2000). 10.1021/ja9924750 (Pubitemid 30094413)
26. S. B. Rempe and L. R. Pratt, Fluid Phase Equilib. 183-184, 121 (2001). 10.1016/S0378-3812(01)00426-5 (Pubitemid 32706554)
27. P. Grabowski, D. Riccardi, M. A. Gomez, D. Asthagiri, and L. Pratt, J. Phys. Chem. A 106, 9145 (2002). 10.1021/jp026291a (Pubitemid 35382343)
28. D. Asthagiri and L. Pratt, Chem. Phys. Lett. 371, 613 (2003). 10.1016/S0009-2614(03)00227-6 (Pubitemid 36379718)
29. D. Asthagiri, L. Pratt, J. D. Kress, and M. A. Gomez, Chem. Phys. Lett. 380, 530 (2003). 10.1016/j.cplett.2003.09.007
30. S. B. Rempe, D. Asthagiri, and L. Pratt, Phys. Chem. Chem. Phys. 6, 1966 (2004). 10.1039/b313756b
31. D. Asthagiri, L. Pratt, and H. S. Ashbaugh, J. Chem. Phys. 119, 2702 (2003). 10.1063/1.1587122
32. D. Asthagiri, L. R. Pratt, M. E. Paulaitis, and S. B. Rempe, J. Am. Chem. Soc. 126, 1285 (2004). 10.1021/ja0382967 (Pubitemid 38140763)
33. D. Asthagiri, L. R. Pratt, and J. D. Kress, Phys. Rev. E 68, 041505 (2003). 10.1103/PhysRevE.68.041505
34. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004). 10.1063/1.1630560
35. D. Asthagiri, L. R. Pratt, and J. D. Kress, Proc. Natl. Acad. Sci. U.S.A. 102, 6704 (2005). 10.1073/pnas.0408071102 (Pubitemid 40675379)
36. D. Asthagiri, L. R. Pratt, J. D. Kress, and M. A. Gomez, Proc. Natl. Acad. Sci. U.S.A. 101, 7229 (2004). 10.1073/pnas.0401696101 (Pubitemid 38638015)
37. G. A. Voth, Acc. Chem. Res. 39, 143 (2006). 10.1021/ar0402098
38. M. E. Tuckerman, A. Chandra, and D. Marx, Acc. Chem. Res. 39, 151 (2006). 10.1021/ar040207n
39. S. Varma and S. B. Rempe, Biophys. Chem. 124, 192 (2006). 10.1016/j.bpc.2006.07.002 (Pubitemid 44711879)
40. T. W. Whitfield, S. Varma, E. Harder, G. Lamoureux, S. B. Rempe, and B. Roux, J. Chem. Theory Comput. 3, 2068 (2007). 10.1021/ct700172b
41. S. S. Xantheas, J. Phys. Chem. 100, 9703 (1996). 10.1021/jp960779s
42. S. Merchant and D. Asthagiri, J. Chem. Phys. 130, 195102 (2009). 10.1063/1.3132709
43. A. Paliwal, D. Asthagiri, L. R. Pratt, H. S. Ashbaugh, and M. E. Paulaitis, J. Chem. Phys. 124, 224502 (2006). 10.1063/1.2202350 (Pubitemid 43893869)
44. L. Pratt and R. A. Laviolette, Mol. Phys. 94, 909 (1998). 10.1080/002689798167485
45. L. R. Pratt, R. A. LaViolette, M. A. Gomez, and M. E. Gentile, J. Phys. Chem. B 105, 11662 (2001). 10.1021/jp011525w (Pubitemid 35338399)
46. L. R. Pratt and H. S. Ashbaugh, Phys. Rev. E 68, 021505 (2003). 10.1103/PhysRevE.68.021505
47. T. L. Beck, personal communication (2011).
48. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953). 10.1063/1.1699114
49. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
50. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
51. G. Hummer, L. R. Pratt, and A. E. Garcia, J. Phys. Chem. 100, 1206 (1996). 10.1021/jp951011v
52. G. Hummer, D. M. Soumpasis, and M. Neumann, Mol. Phys. 77, 769 (1992). 10.1080/00268979200102751
53. G. Hummer and D. M. Soumpasis, Phys. Rev. E 49, 591 (1994). 10.1103/PhysRevE.49.591
54. G. Hummer, D. M. Soumpasis, and M. Neumann, J. Phys.: Condens. Matter 6, A141 (1994). 10.1088/0953-8984/6/23A/018
55. G. Hummer, L. R. Pratt, and A. E. Garcia, J. Chem. Phys. A 102, 7885 (1998). 10.1021/jp982195r
56. G. Hummer and A. Szabo, J. Chem. Phys. 105, 2004 (1996). 10.1063/1.472068
57. D. Asthagiri, H. S. Ashbaugh, A. Piryatinski, M. E. Paulaitis, and L. R. Pratt, J. Am. Chem. Soc. 129, 10133 (2007). 10.1021/ja071037n (Pubitemid 47312954)
58. C. H. Bennett, J. Computational Physics 22, 245 (1976). 10.1016/0021-9991(76)90078-4
59. M. Meot-Ner and C. V. Speller, J. Phys. Chem. 90, 6616 (1986). 10.1021/j100283a006
60. S. K. Searles and P. Kerbale, J. Phys. Chem. 72, 742 (1968). 10.1021/j100848a061
61. A. W. Castleman, P. M. Holland, D. M. Lindsay, and K. I. Peterson, J. Am. Chem. Soc. 100, 6039 (1978). 10.1021/ja00487a011