We present the results of a computer simulation study of thermodynamical properties of TIP4P water confined in a hydrophobic disordered matrix of soft spheres upon supercooling. The hydrogen-bond network of water appears preserved in this hydrophobic confinement. Nonetheless a reduction in the average number of hydrogen bonds due to the geometrical constraints is observed. The liquid branch of the spinodal line is calculated from 350 K down to 210 K. The same thermodynamic scenario of the bulk is found: the spinodal curve is monotonically decreasing. The line of maximum density bends avoiding a crossing of the spinodal. There is, however, a shift both of the line of maximum density and of the spinodal toward higher pressures and lower temperatures with respect to bulk.

Gallo, P., Rovere, M. (2007). Structural properties and liquid spinodal of water confined in a hydrophobic environment. PHYSICAL REVIEW E, STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS, 76(6), 061202 [10.1103/PhysRevE.76.061202].

Structural properties and liquid spinodal of water confined in a hydrophobic environment

Gallo P;ROVERE, Mauro
2007-01-01

Abstract

We present the results of a computer simulation study of thermodynamical properties of TIP4P water confined in a hydrophobic disordered matrix of soft spheres upon supercooling. The hydrogen-bond network of water appears preserved in this hydrophobic confinement. Nonetheless a reduction in the average number of hydrogen bonds due to the geometrical constraints is observed. The liquid branch of the spinodal line is calculated from 350 K down to 210 K. The same thermodynamic scenario of the bulk is found: the spinodal curve is monotonically decreasing. The line of maximum density bends avoiding a crossing of the spinodal. There is, however, a shift both of the line of maximum density and of the spinodal toward higher pressures and lower temperatures with respect to bulk.
Gallo, P., Rovere, M. (2007). Structural properties and liquid spinodal of water confined in a hydrophobic environment. PHYSICAL REVIEW E, STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS, 76(6), 061202 [10.1103/PhysRevE.76.061202].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11590/136029
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