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Thermodynamic behavior of a water model with a liquid–liquid critical point

Marqués, Manuel I. - In: Physica A: Statistical Mechanics and its Applications 386 (2007) 2, pp. 708-712

In this paper we calculate the constant pressure specific heat response of a water model with a liquid–liquid critical …

Persistent link: https://www.econbiz.de/10010871938

Relation between structural and dynamical anomalies in supercooled water

Netz, Paulo.A; Starr, Francis.W; Barbosa, Marcia C; … - In: Physica A: Statistical Mechanics and its Applications 314 (2002) 1, pp. 470-476

We step toward the elucidation of the relation between the structural and dynamic anomalies in supercooled water. We … present the results of molecular dynamics simulations of the extended simple point charge (SPC/E) model of water for the …

Persistent link: https://www.econbiz.de/10010871978

Temperature effects on the diffusion of water and monovalent counterions in the hydrated montmorillonite

Zheng, Y.; Zaoui, A. - In: Physica A: Statistical Mechanics and its Applications 392 (2013) 23, pp. 5994-6001

We investigate here the effect of temperature on the diffusion of water and cations in the Wyoming-type montmorillonite … interlayer ions and water molecules under a temperature range between 260 and 400 K. The diffusion coefficient of water and … cations in different hydrated clays increases with temperature. The influence of temperature on the diffusion of water is much …

Persistent link: https://www.econbiz.de/10010703206

Improved SPC force field of water based on the dielectric constant: SPC/ε

Fuentes-Azcatl, Raúl; Mendoza, Noé; Alejandre, José - In: Physica A: Statistical Mechanics and its Applications 420 (2015) C, pp. 116-123

In a recent work, Fuentes and Alejandre (2014) found that for TIP4P models there is a dipole moment of minimum density at 240 K and that the Lennard-Jones parameters can be adjusted to match the experimental dielectric constant at 300 K and the temperature of maximum density, respectively. The...

Persistent link: https://www.econbiz.de/10011117910

Statistical physics and liquid water: “What matters”

Stanley, H.E.; Buldyrev, S.V.; Giovambattista, N.; La … - In: Physica A: Statistical Mechanics and its Applications 306 (2002) C, pp. 230-242

statics and especially the dynamic puzzles regarding liquid water. The take-home message for the static aspects is that what … seems to “matter” more than previously appreciated is local tetrahedral order, so that liquid water has features in common …

Persistent link: https://www.econbiz.de/10011062520

Further notes concerning the partial pair correlation functions of liquid (ambient) water

Pusztai, László - In: Physica A: Statistical Mechanics and its Applications 314 (2002) 1, pp. 514-520

Methods for deriving partial pair correlation functions for liquid water are considered. It is argued that the one …

Persistent link: https://www.econbiz.de/10011062656

Statistical physics and liquid water at negative pressures

Stanley, H. Eugene; Barbosa, M.C; Mossa, S; Netz, P.A; … - In: Physica A: Statistical Mechanics and its Applications 315 (2002) 1, pp. 281-289

Angell and his collaborators have underscored the importance of studying water under all extremes of pressure … of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable … intermolecular potential with five points (TIP5P), which is closer to real water than previously proposed classical pairwise additive …

Persistent link: https://www.econbiz.de/10011062739

On the hydrogen bond structure of water at different densities

Caffarena, Ernesto R.; Grigera, J. Raúl - In: Physica A: Statistical Mechanics and its Applications 342 (2004) 1, pp. 34-39

The effect of pressure on the water properties is an interesting matter not only because of the so-called ‘abnormal … systems. We have studied the hydrogen bond distribution on SPC/E water model at different pressures by means of molecular …

Persistent link: https://www.econbiz.de/10011064420

Hydrophobic hydration, hydrophobic forces and protein folding

Wiggins, Philippa M. - In: Physica A: Statistical Mechanics and its Applications 238 (1997) 1, pp. 113-128

only the state of single water molecules immediately adjacent to the hydrophobic solute to which they cannot hydrogen bond …

Persistent link: https://www.econbiz.de/10011064549

A theory for discriminating the mechanism responsible for the water density anomaly

Franzese, Giancarlo; Eugene Stanley, H. - In: Physica A: Statistical Mechanics and its Applications 314 (2002) 1, pp. 508-513

We propose a model elucidating the mechanisms at the origin of the density anomaly of water. We start from a model of … second critical point scenario. Since experiments on water show the presence of HBs correlation, this result suggests that …

Persistent link: https://www.econbiz.de/10010588634