Molecular simulation study of the heat capacity of metastable water between 100 and 300 K

Abstract

Molecular simulation study of the heat capacity of metastable water between 100K and 300KMolecular simulations have been used to study the heat capacity of metastable liquid water at low temperature adsorbed on a smooth surface. These calculations aim at modelling water properties measured by experiments performed on water films adsorbed on Vycor nanoporous silica at low temperature. In particular, the study focuses on the non-monotonous variation of the heat capacity around between 100 and 300 K.

Freezing, melting and dynamics of supercooled water confined in porous glass

“…where one could find for water by adjusting data from literature [6,22] the following values , , and as shown in to the first order in tm, the melting enthalpy is found to behave as the experimental expression (2a) with:…”

“…Confinement of liquids in porous media, has notable effects on their thermodynamic transitions [1][2][3][4][5][6] as well as on their dynamics and glass transition temperature [7][8][9][10][11][12][13][14][15]. Particularly, the freezing and melting of liquids in confined situations was subject of many investigations [16][17][18][19][20][21][22][23][24].…”

Bulk supercooled water versus adsorbed films on silica surfaces: specific heat by Monte Carlo simulation

“…It has been shown that this simple model catches the main features of a hydrophilic surface, in particular in terms of water adsorption: it reproduces the adsorption isotherm obtained by taking into account explicitly the electrostatic contributions due to the partial charges of the silica species, in particular the presence of hydroxyls. 62,63 Quartz surface. The second surface to be considered is the (0001) face of -quartz.…”

“…The water films were initially obtained on the smooth surface following the grand canonical Monte Carlo procedure as previously described. 63,67 Two film thicknesses have then been chosen, that correspond approximately to one and two water layers. These grand canonical calculations have been performed on the smooth surface only; for the other surfaces, the number of molecules was rescaled according to the area in order to have the same film thickness in all samples (see Table 1).…”