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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

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

Density profile and pressure of a confined fluid with core-softened potential: a one-dimensional model of water in a slit

Iwamatsu, Masao - In: Physica A: Statistical Mechanics and its Applications 329 (2003) 1, pp. 14-28

has been used as a simple zeroth-order approximation of liquid water, which reproduces anomalous thermal expansion and …

Persistent link: https://www.econbiz.de/10010873063

Jumping between water polymorphs

Ricci, M.A.; Soper, A.K. - In: Physica A: Statistical Mechanics and its Applications 304 (2002) 1, pp. 43-52

The three site–site partial structure factors of two polymorphs of water have been extrapolated from neutron … diffraction experiments exploiting the isotopic H/D substitution performed on pure supercooled water. The low density polymorph …

Persistent link: https://www.econbiz.de/10010873372

Neutron diffraction studies of structural phase transformations for water–ice in confined geometry

Dore, John; Webber, Beau; Hartl, Monika; Behrens, Peter; … - In: Physica A: Statistical Mechanics and its Applications 314 (2002) 1, pp. 501-507

Neutron diffraction measurements have been made for D2O water in the confined geometry of various mesoporous silicas …

Persistent link: https://www.econbiz.de/10010874210

IQENS dynamics in hydrated Crambin

Wanderlingh, U.N.; Giordano, R.; Dianoux, A.J.; … - In: Physica A: Statistical Mechanics and its Applications 304 (2002) 1, pp. 276-282

of the water. The spectra were interpreted in terms of an elastic peak and a quasi-elastic Lorentzian contribution. From … case of water dynamics, the data show a confinement effect on the diffusion of hydration water. …

Persistent link: https://www.econbiz.de/10010874705

Mpemba effect and phase transitions in the adiabatic cooling of water before freezing

Esposito, S.; De Risi, R.; Somma, L. - In: Physica A: Statistical Mechanics and its Applications 387 (2008) 4, pp. 757-763

water freezes before the colder one) is carried out, showing that, in the adiabatic cooling of water, relevant roles are … of such phase transitions, which are interpreted in terms of the different ordering of molecule clusters in water. …

Persistent link: https://www.econbiz.de/10011058461

Computer simulation of bilayer ice: structures and thermodynamics

Slovák, Jan; Tanaka, Hideki; Koga, Kenichiro; Zeng, Xiao C. - In: Physica A: Statistical Mechanics and its Applications 319 (2003) C, pp. 163-174

simulation which shows that a thin film of water, when confined to a hydrophobic slit nanopore, freezes into a bilayer ice …, we monitor the dynamic process of crystallization. We find that only in one case the confined water completely freezes …

Persistent link: https://www.econbiz.de/10011058768

The puzzle of liquid water diffusive behaviour: recent IQENS results

Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. - In: Physica A: Statistical Mechanics and its Applications 304 (2002) 1, pp. 59-64

-of-flight spectrometer, performed on water confined into 26Å diameter pores of nanoporous Gelsil glass, as a function of temperature. From … the IQENS data analysis it turns out that there is a strong confinement effect on the water molecules by the host glass …

Persistent link: https://www.econbiz.de/10011059510