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We consider one of the most used model for water, the rigid four site TIP4P potential, and we study by molecular dynamics simulation the dynamical properties of the liquid upon supercooling. In the previous studies of the thermodynamics of the TIP4P model a liquid-liquid critical point (LLCP) located at the end of the coexistence between the low density(More)
We present the results of molecular dynamics simulations on water confined in a silica pore of 15 Å modelled to mimic the MCM-41 structure. We focus on the dynamical properties of water for different hydration levels of the pore. Density profiles show a well-defined double-layer structure close to the surface. From the analysis of the layers we find that(More)
We study by molecular dynamics simulations supercooled water with the TIP4P/2005 potential. This model is able to predict many properties of water in a large range of the thermodynamic space in agreement with experiments. We explore the dynamical behavior and, in particular, the self intermediate scattering function of the oxygen atoms. We find that the(More)
In this paper we analyze molecular dynamics simulation results on supercooled water in a MCM-41 pore in order to test the mode coupling theory. A layer analysis must be performed for water in the pore in order to exclude the contribution of water bound to the strongly hydrophilic surface. Upon supercooling a range of temperatures is reached where the liquid(More)
We derive by computer simulation the radial distribution functions of water confined in a silica pore modeled to reproduce MCM-41. We perform the calculations in a range of temperatures from ambient to deep supercooling for the subset of water molecules that reside in the inner shell (free water) by applying the excluded volume corrections. By comparing(More)
We consider and compare the structural properties of bulk TIP4P water and of a sodium chloride aqueous solution in TIP4P water with concentration c = 0.67 mol/kg, in the metastable supercooled region. In a previous paper (Corradini, D.; Rovere, M.; Gallo, P. J. Chem. Phys. 2010, 132, 134508) we found in both systems the presence of a liquid-liquid critical(More)
We present a finite-size scaling study of the liquid-liquid critical point in the Jagla model, a prototype model for liquids that present the same thermodynamic anomalies which characterize liquid water. Performing successive umbrella sampling grand canonical Monte Carlo simulations, we evaluate an accurate density of states for different system sizes and(More)
In this paper we investigate the possibility to detect the hypothesized liquid-liquid critical point of water in supercooled aqueous solutions of salts. Molecular dynamics computer simulations are conducted on bulk TIP4P water and on an aqueous solution of sodium chloride in TIP4P water, with concentration c=0.67 mol/kg. The liquid-liquid critical point is(More)
We study with the method of molecular dynamics simulation the structural properties of aqueous solutions of NaCl, KCl and KF salts at ambient conditions and upon supercooling at constant pressure. The calculations are performed at increasing concentration of the salt starting from c = 0.67 mol kg(-1) up to 3.96 mol kg(-1). We investigate the modifications(More)
We present a quantitative comparison at equivalent thermodynamical conditions of bulk and confined dynamical properties of a Lennard-Jones binary mixture upon supercooling. Both systems had been previously found to display a behavior in agreement with the mode coupling theory of the evolution of glassy dynamics. Differences and analogies of behavior are(More)