Structural properties and liquid spinodal of water confined in a hydrophobic environment.
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
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Dipartimento di Fisica, Università Roma Tre and Democritos National Simulation Center, Via della Vasca Navale 84, Rome, Italy. gallop@fis.uniroma3.it
Rovere
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