Abstract
By classical molecular dynamics, a series of solutions in the ternary water-lithium nitrate-calcium nitrate system is simulated. The radial distribution functions for different atom pairs are calculated, the coordination numbers are estimated, and the pattern of change of their first solvation shell composition with a change in the component ratio in the model system is examined. The first sphere of water molecule in the solutions with different concentration is considered in detail. Eight main structural types of the nearest-neighbor water molecule surrounding and their major features are identified, the probabilities of the occurrence of these structures in the ternary system are estimated.
Similar content being viewed by others
References
A. M. Kutepov (ed.), in: Concentrated and Saturated Solutions [in Russian], Nauka, Moscow (2002).
C. Christov, J. Chem. Thermodyn., 37, 1036 (2005).
I. V. Lileev, I. V. Balakaeva, and A. K. Lyashchenko, J. Mol. Liq., 87, 11 (2000).
A. K. Lyashchenko, Russ. J. Inorg. Chem., 55, No. 11, 1820 (2010).
M. K. Khripun, K. Yu. Chervonenko, and A. A. Kiselev, Russ. J. Gen. Chem., 72, No. 6, 870 (2002).
V. Zbranek and J. Eysseltová, Monat. Chem., 132, 1463 (2001).
M. K. Khripun, K. Yu. Chervonenko, and A. Yu. Efimov, Zh. Obs. Khim., 70, No. 2, 200 (2000).
V. V. Matveev, P. Ingman, and E. Lähderanta, http://arxiv.org/abs/1011.4594v1.
A. P. Lyubartsev and A. Laaksonen, Comp. Phys. Comm., 128, 565 (2000).
G. J. Martyna, D. J. Tobias, and M. L. Klein, J. Chem. Phys., 101, 4177 (1994).
J.-P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys., 23, 327 (1977).
H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem., 91, 6269 (1987).
B. Guillot, J. Mol. Liq., 101, 219 (2002).
C. Ebner, R. Sansone, and M. Probst, Int. J. Quant. Chem., 70, 877 (1998).
T. Megyes, S. Bálint, E. Peter, T. Grósz, et al., J. Phys. Chem. B, 113, 4054 (2009).
L. X. Dang, J. Chem. Phys., 96, 6970 (1992).
J. Åqvist, J. Phys. Chem., 94, 8021 (1990).
A. Tongraar, P. Tangkawanwanit, and B. M. Rode, J. Phys. Chem. A, 110, 12926 (2006).
V. Vchirawongkwin, C. Kritayakornupong, and A. Tongraar, J. Phys. Chem. B, 115, 12536 (2011).
R. W. Impey, P. A. Madden, and I. R. McDonald, J. Chem. Phys., 87, 5071 (1983).
V. I. Chizhik, Nuclear Magnetic Relaxation [in Russian], Saint Petersburg Univ. Press, Saint Petersburg (2004).
M. Eisenstadt and H. L. Friedman, J. Chem. Phys., 44, 1407 (1966).
V. I. Chizhik, Mol. Phys., 90, 653 (1997).
A. V. Egorov, A. V. Komolkin, V. I. Chizhik, et al., Russ. J. Phys. Chem., 74, No. 10, 1650 (2000).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © 2013 M. I. Averina, A. V. Egorov, V. I. Chizhik.
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 54, Supplement 2, pp. S294–S301, 2013.
Rights and permissions
About this article
Cite this article
Averina, M.I., Egorov, A.V. & Chizhik, V.I. Microstructure of concentrated solutions in the water-lithium nitrate-calcium nitrate ternary system from molecular dynamics simulations. J Struct Chem 54 (Suppl 2), 289–296 (2013). https://doi.org/10.1134/S002247661308009X
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S002247661308009X