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.
Titolo: | Structural properties and liquid spinodal of water confined in a hydrophobic environment |
Autori: | |
Data di pubblicazione: | 2007 |
Rivista: | |
Citazione: | 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. |
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. |
Handle: | http://hdl.handle.net/11590/136029 |
Appare nelle tipologie: | 1.1 Articolo in rivista |