Abstract
The NaCl molecule is represented as a physical dipole in which the distance between the ions equals that in the crystal lattice of NaCl. The water molecules, initially uniformly distributed in the sphere around the NaCl molecule, in 1 or 2 ps form a hydration shell around the positively charged sodium ion, leaving the negatively charged chloride ion naked. When the number of water molecules around the sodium ion reaches 14, the NaCl(H2O)14 cluster becomes sensitive only to thermal perturbations that are due to the librational motion of water molecules. It is shown that the dependence of the cluster volume on the number of water molecules in the cluster does not admit simple linear approximation.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
A. M. Prokhorov, (ed.),Physical Encyclopedia [in Russian], Vol. 1, Sovetskaya Éntsiklopediya, Moscow (1988).
A. Ben Naim,Water and Aqueous Solution, Plenum, New York (1974).
A. G. Stromberg and D. P. Semchenko,Physical Chemistry [in Russian], Vysshaya Shkola, Moscow (1988).
J. Caldwell, L. X. Dang, and P. A. Kollman,J. Am. Chem. Soc.,112, 9144 (1990).
E. N. Brodskaya and A. I. Rusanov,Mol. Phys.,62, 251 (1990).
L. X. Dang, J. E. Rice, J. Caldwell, and P. A. Kollman,J. Am. Chem. Soc.,113, No. 7, 2481 (1991).
L. Perera and M. L. Berkowitz,J. Chem. Phys.,95, 1954 (1991).
B. M. Pettitt, and P. J. Rossky, ——ibid,84, No. 10, 5836 (1986).
L. X. Dang and B. M. Pettitt,J. Phys. Chem.,94, No. 10, 4303 (1990).
A. N. Matveev,Molecular Physics [in Russian], Vysshaya Shkola, Moscow (1981).
M. J. L. Sangster and R. M. Atwood,J. Phys. C,11, 1541 (1987).
D. Eisenberg and W. Kauzmann,The Structure and Properties of Water, Oxford University Press, London (1969).
F. J. Vesely,J. Comput. Phys.,24, 361 (1977).
J. P. Ryckaert,Mol. Phys.,55, No. 3, 549 (1985).
L. Verlet,Phys. Rev.,159, No. 1, 98 (1967).
J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen,J. Comput. Phys.,23, 327 (1977).
R. Balescu,Equilibrium and Nonequilibrium Statistical Mechanics, Wiley, New York (1975).
J. M. Ziman,Models of Disorder, Cambridge University, Cambridge (1979).
S. T. Arnold, J. G. Eaton, D. Patel-Misra, et al., in:Ion and Cluster Ion Spectroscopy and Structure, J. Mair (ed.), Elsevier, Amsterdam (1989).
X. Yang, X. Zhang, and A. W. Castleman,J. Phys. Chem.,95, 8520 (1991).
K. Hiraoka, S. Misuze, and S. Yanabe, ——ibid.,92, 3943 (1988).
P. Cieplak, T. Lybrand, and P. Kollman,J. Chem. Phys.,87, 6393 (1987).
I. P. Bazarov,Thermodynamics [in Russian], Vysshaya Shkola Moscow (1976).
J. L. Lebowitz,Phys. Rev. 153, No. 1, 250 (1967).
T. L. Hill,Statistical Mechanics. Principles and Selected Applications, McGraw-Hill, New York (1956).
R. W. Hockney and J. W. Eastwood,Computer Simulation Using Particles, McGraw-Hill, New York (1981).
Y. K. Kang, G. Nemethy, and H. A. Scheraga,J. Phys. Chem.,91, 4105 (1987).
V. K. Semenchenko,Selected Chapters of Theoretical Physics [in Russian], Prosveshcheniye, Moscow (1966).
A. E. Galashev,Zh. Strukt. Khim.,25, No. 7, 71 (1984).
L. Perera and M. L. Berkowitz,J. Chem. Phys.,100, No. 4, 3085 (1994).
I. Ruff and D. J. Diestler, ——ibid.,93, No. 3, 2032 (1990).
F. Sciortino, A. Geiger, and H. E. Stanley, ——ibid.,96, No. 5, 3857 (1992).
E. C. Zhong and H. L. Friedman,J. Phys. Chem. 92 No. 6, 1685 (1988).
Additional information
Institute of Thermal Physics, Ural Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 2, pp. 299–309, March–April, 1996.
Translated by L. Smolina
Rights and permissions
About this article
Cite this article
Sigon, F., Servida, A. & Galashev, A.E. Molecular dynamic study of hydrophilicity of the NaCl molecule. J Struct Chem 37, 260–269 (1996). https://doi.org/10.1007/BF02591056
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02591056