The cavity contact correlation function G(RC) represents the density of liquid molecules in contact with the surface of a spherical cavity of RC radius normalized to the bulk density. Recently, the G(RC) function of water has been determined in the TIP4P water model at 25 °C and over a large range of hydrostatic pressure, by means of Monte Carlo simulations [Floris, J. Mol. Liq. 218 (2016) 166]. It is shown that classic scaled particle theory relationships are able to reproduce in a satisfactory way the hydrostatic pressure dependence of G(RC) by using only two input data: the experimental density of water, and the effective hard sphere diameter of water molecules, 2.8 Å, assumed to be pressure-independent. No further information is needed, even though G(RC) should reflect structural features of water.
On the ability of classic scaled particle theory to reproduce the cavity contact correlation function of water over a large hydrostatic pressure range
Graziano, Giuseppe
2018-01-01
Abstract
The cavity contact correlation function G(RC) represents the density of liquid molecules in contact with the surface of a spherical cavity of RC radius normalized to the bulk density. Recently, the G(RC) function of water has been determined in the TIP4P water model at 25 °C and over a large range of hydrostatic pressure, by means of Monte Carlo simulations [Floris, J. Mol. Liq. 218 (2016) 166]. It is shown that classic scaled particle theory relationships are able to reproduce in a satisfactory way the hydrostatic pressure dependence of G(RC) by using only two input data: the experimental density of water, and the effective hard sphere diameter of water molecules, 2.8 Å, assumed to be pressure-independent. No further information is needed, even though G(RC) should reflect structural features of water.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
