Abstract
On the occasion of the 90th birthday of Norman March, we present here a short review of results on the structural properties of ionic aqueous solutions that we obtained in recent years by computer simulation. In particular we compare structural properties of alkali halides NaCl(aq), KCl(aq), KI(aq) to account for the role of cations and anions of different size. The modifications of the hydration shells and the changes in the water structure induced by the presence of the ions are investigated. It is found that the oxygen–oxygen structure can be strongly distorted at high ionic concentration. The hydrogen bonding however is preserved at all concentrations and temperatures. The relation between the perturbation induced by the ions and the different high density and low density liquid local order of water is also discussed.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
N.H. March, M.P. Tosi, Atomic Dynamics in Liquids (Dover, New York, 1976)
A. Rahman, F.H. Stillinger, J. Chem. Phys. 55(7), 3336 (1971). https://doi.org/10.1063/1.1676585
F.H. Stillinger, A. Rahman, J. Chem. Phys. 57(3), 1281 (1972). https://doi.org/10.1063/1.1678388
P. Gallo, K. Amann-Winkel, C.A. Angell, M.A. Anisimov, F. Caupin, C. Chakravarty, E. Lascaris, T. Loerting, A.Z. Panagiotopoulos, J. Russo, J.A. Sellberg, H.E. Stanley, H. Tanaka, C. Vega, L. Xu, L.G.M. Pettersson, Chem. Rev. 116(13), 7463 (2016). https://doi.org/10.1021/acs.chemrev.5b00750
Y. Marcus, Chem. Rev. 109(3), 1346 (2009). https://doi.org/10.1021/cr8003828. PMID: 19236019
H. Ohtaki, T. Radnai, Chem. Rev. 93(3), 1157 (1993). https://doi.org/10.1021/cr00019a014
I. Waluyo, D. Nordlund, U. Bergmann, D. Schlesinger, L.G.M. Pettersson, A. Nilsson, J. Chem. Phys. 140(24), 244506 (2014). https://doi.org/10.1063/1.4881600
A.K. Soper, K. Weckström, Biophys. Chem. 124(3), 180 (2006). https://doi.org/10.1016/j.bpc.2006.04.009
R.W. Impey, P.A. Madden, I.R. McDonald, J. Phys. Chem. 87(25), 5071 (1983). https://doi.org/10.1021/j150643a008
S.B. Zhu, G.W. Robinson, J. Chem. Phys. 97(6), 4336 (1992). https://doi.org/10.1063/1.463903
R.M. Lynden-Bell, J.C. Rasaiah, J.P. Noworyta, Pure Appl. Chem. 73(11), 1721 (2001). https://doi.org/10.1351/pac200173111721
S. Koneshan, J.C. Rasaiah, R.M. Lynden-Bell, S.H. Lee, J. Phys. Chem. B 102(21), 4193 (1998). https://doi.org/10.1021/jp980642x
S. Koneshan, J.C. Rasaiah, J. Chem. Phys. 113(18), 8125 (2000). https://doi.org/10.1063/1.1314341
J.C. Rasaiah, R.M. Lynden-Bell, Philos. Trans. R. Soc. Lond. A 359(1785), 1545 (2001). https://doi.org/10.1098/rsta.2001.0865
A. Chandra, Phys. Rev. Lett. 85, 768 (2000). https://doi.org/10.1103/PhysRevLett.85.768
S. Chowdhuri, A. Chandra, J. Chem. Phys. 115(8), 3732 (2001). https://doi.org/10.1063/1.1387447
S. Chowdhuri, A. Chandra, J. Chem. Phys. 118(21), 9719 (2003). https://doi.org/10.1063/1.1570405
H. Du, J.C. Rasaiah, J.D. Miller, J. Phys. Chem. B 111(1), 209 (2007). https://doi.org/10.1021/jp064659o
I.S. Joung, T.E. Cheatham III, J. Phys. Chem. B 112(30), 9020 (2008). https://doi.org/10.1021/jp8001614
P. Auffinger, T.E. Cheatham III, A.C. Vaiana, J. Chem. Theory Comput. 3(5), 1851 (2007). https://doi.org/10.1021/ct700143s
P.J. Lenart, A. Jusufi, A.Z. Panagiotopoulos, J. Chem. Phys. 126(4), 044509 (2007). https://doi.org/10.1063/1.2431169
D. Corradini, P. Gallo, M. Rovere, J. Chem. Phys. 128(24), 244508 (2008). https://doi.org/10.1063/1.2939118
D. Corradini, M. Rovere, P. Gallo, J. Chem. Phys. 132(13), 134508 (2010). https://doi.org/10.1063/1.3376776
D. Corradini, M. Rovere, P. Gallo, J. Phys. Chem. B 115(6), 1461 (2011). https://doi.org/10.1021/jp1101237
P. Gallo, D. Corradini, M. Rovere, Phys. Chem. Chem. Phys. 13, 19814 (2011). https://doi.org/10.1039/C1CP22166C
J.L. Aragones, M. Rovere, C. Vega, P. Gallo, J. Phys. Chem. B 118(28), 7680 (2014). https://doi.org/10.1021/jp500937h
F. Hofmeister, Arch. Exp. Pathol. Pharmakol. 24, 247 (1888)
V.A. Parsegian, Nature 378(6555), 335 (1995). https://doi.org/10.1038/378335a0
B. Hribar, N.T. Southall, V. Vlachy, K.A. Dill, J. Am. Chem. Soc. 124(41), 12302 (2002)
R. Leberman, A.K. Soper, Nature 378(6555), 364 (1995). https://doi.org/10.1038/378364a0
D. Corradini, P. Gallo, J. Phys. Chem. B 115(48), 14161 (2011). https://doi.org/10.1021/jp2045977. PMID: 21851078
W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, M.L. Klein, J. Chem. Phys. 79(2), 926 (1983). https://doi.org/10.1063/1.445869
K.P. Jensen, W.L. Jorgensen, J. Chem. Theory Comput. 2(6), 1499 (2006). https://doi.org/10.1021/ct600252r
J.L.F. Abascal, C. Vega, J. Chem. Phys. 123(23), 234505 (2005). https://doi.org/10.1063/1.2121687
B. Hess, C. Kutzner, D. van der Spoel, E. Lindahl, J. Chem. Theory Comput. 4(3), 435 (2008). https://doi.org/10.1021/ct700301q
L.M. Ramaniah, M. Bernasconi, M. Parrinello, J. Chem. Phys. 111(4), 1587 (1999). https://doi.org/10.1063/1.479418
M.M. Conde, M. Rovere, P. Gallo, Phys. Chem. Chem. Phys. 19, 9566 (2017). https://doi.org/10.1039/C7CP00665A
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2018 Springer International Publishing AG, part of Springer Nature
About this chapter
Cite this chapter
Gallo, P., Martin Conde, M., Corradini, D., Pugliese, P., Rovere, M. (2018). Structural Properties of Ionic Aqueous Solutions. In: Angilella, G., Amovilli, C. (eds) Many-body Approaches at Different Scales. Springer, Cham. https://doi.org/10.1007/978-3-319-72374-7_13
Download citation
DOI: https://doi.org/10.1007/978-3-319-72374-7_13
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-72373-0
Online ISBN: 978-3-319-72374-7
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)