Simulation of the Interaction Potential between Water Molecules
DOI:
https://doi.org/10.15407/ujpe61.10.0893Keywords:
water vapor, molecular interaction potentialAbstract
The structure and the explicit form of the interaction potential between molecules in water vapor have been studied. The main contribution to this potential is supposed to be made by repulsive, dispersion, and electrostatic forces. The irreducible contribution caused by the overlapping of the electron shells of water molecules, which is usually associated with hydrogen bonds, is supposed to be small and neglected. Interaction potentials, in which the molecular repulsion is described by either a “soft” power-law potential or a hard-core one, have been constructed. In both cases, a multipole series expansion up to the dipole-octupole term is used for the electrostatic interaction between molecules. The dispersion interaction is approximated by the standard London formula. The multipole moments are taken to be equal to their experimental values or close to their values obtained from quantum chemical calculations. The model parameters for the repulsive and dispersion potentials are selected to correctly reproduce the parameters of an isolated dimer and the temperature dependence of the second virial coefficient. The obtained potentials are used to construct the average potentials of interaction between the molecules, which govern the thermodynamic, kinetic, and electrophysical properties of water vapor. A characteristic feature of the repulsive potential is the value of power exponent: n = 28. The proposed potentials differ substantially from the well-known ones, such as SPC, SPC/E, TIPS, and other potentials.
References
H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331 [DOI: 10.1007/978-94-015-7658-1_21].
W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein, Comparison of simple potential functions for simulating liquid water, J. Chem. Phys. 79, 926 (1983) [DOI: 10.1063/1.445869].
M.W. Mahoney and W.L. Jorgensen, A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions, J. Chem. Phys. 112, 8910 (2000) [DOI: 10.1063/1.481505].
W.L. Jorgensen, Optimized intermolecular potential functions for liquid alcohols, J. Phys. Chem. 90, 1276 (1986) [DOI: 10.1021/j100398a015].
I.G. Kaplan, Theory of Molecular Interactions (Elsevier, Amsterdam, 1986).
S.V. Lishchuk, N.P. Malomuzh, and P.V. Makhlaichuk, Why thermodynamic properties of normal and heavy water are similar to those of argon-like liquids? Phys. Lett. A 374, 2084 (2010) [DOI: 10.1016/j.physleta.2010.02.070].
S.V. Lishchuk, N.P. Malomuzh, and P.V. Makhlaichuk, Contribution of H-bond vibrations to heat capacity of water, Phys. Lett. A 375, 2656 (2011) [DOI: 10.1016/j.physleta.2011.05.049].
J. Odutola and T.R. Dyke, Partially deuterated water dimers: Microwave spectra and structure, J. Chem. Phys. 72, 5062 (1980) [DOI: 10.1063/1.439795].
P.V. Makhlaichuk, M.P. Malomuzh, and I.V. Zhyganiuk, Nature of hydrogen bond in water, Ukr. J. Phys. 57, 113 (2012).
S.L. Shostak, W.L. Ebenstein, and J.S. Muenter, The dipole moment of water. I. Dipole moments and hyperfine properties of H2O and HDO in the ground and excited vibrational states, J. Chem. Phys. 94, 5875 (1991) [DOI: 10.1063/1.460471].
J. Verhoeven and A. Dymanus, Magnetic properties and molecular quadrupole tensor of the water molecule by beam-maser Zeeman spectroscopy, J. Chem. Phys. 52, 3222 (1970) [DOI: 10.1063/1.1673462].
E.R. Batista, S.S. Xantheas, and H. Jonsson, Molecular multipole moments of water molecules in ice Ih, J. Chem. Phys. 109, 4546 (1998) [DOI: 10.1063/1.477058].
N.S. Osborne, H.F. Stimson, and D.C. Ginnings, Calorimetric determination of the thermodynamic properties of saturated water in both the liquid and gaseous states from 100 to 374 C, J. Res. Natl. Bur. Stand. 18, 389 (1937) [DOI: 10.6028/jres.018.020].
N.S. Osborne, H.F. Stimson, and D.C. Ginnings, Thermal properties of saturated water and steam, J. Res. Natl. Bur. Stand. 23, 197 (1939) [DOI: 10.6028/jres.023.009].
J.B. Hasted, in Water: A Comprehensive Treatise, edit. by F. Franks (Plenum Press, New York, 1972), Vol. 1, p. 255 [ISBN 9780306371813].
Yu.M. Kessler, V.E. Petrenko, A.K. Lyashchenko et al., Water: Structure, State, Solvation (Nauka, Moscow, 2003) (in Russian).
N.P. Malomuzh, V.N. Makhlaichuk, and S.V. Khrapatyi, Water dimer dipole moment, Russ. J. Phys. Chem. A 88, 1431 (2014) [DOI: 10.1134/S0036024414080172].
V.Yu. Bardic, N.P. Malomuzh, and V.M. Sysoev, Functional form of the repulsive potential in the high pressure region, J. Mol. Phys. 120, 27 (2005) [DOI: 10.1016/j.molliq.2004.07.020].
V.Yu. Bardic, N.P. Malomuzh, K.S. Shakun, and V.M. Sysoev, Modification of an inverse-power potential for simple liquids and gases, J. Mol. Phys. 127, 96 (2006) [DOI: 10.1016/j.molliq.2006.03.026].
I.Z. Fisher, Ukr. Fiz. Zh. 20, 415 (1975).
L.D. Landau and E.M. Lifshitz, Statistical Physics, Part 1 (Pergamon Press, 1980).
J.O. Hirschfelder, C.F. Curtiss, R.B. Bird, The Molecular Theory of Gases and Liquids, (Wiley, New York, 1954) [ISBN-13 9780471400653].
N.P. Malomuzh, V.N. Makhlaichuk, P.V. Makhlaichuk et al., Cluster structure of water in accordance with the data on dielectric permittivity and heat capacity, J. Struct. Chem. 54, S205 (2013) [DOI: 10.1134/S0022476613080039].
T. Ichiye and M.-L. Tan, Soft sticky dipole-quadrupoleoctupole potential energy function for liquid water: An approximate moment expansion, J. Chem. Phys. 124, 134504 (2006) [DOI: 10.1063/1.2161201].
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