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Theoretica Chimica Acta, 1992
A Self-Consistent Reaction Field Model is used to study the effect of the molecular environment on the electronic distribution and on the equilibrium geometry of the water dimer in liquid water. Computations are performed at the 6-311G++(2d,2p) MP2 level. Comparison of the results for the monomer and the dimer, in a vacuum and in the liquid, is made in
J. Bertran +3 more
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A Self-Consistent Reaction Field Model is used to study the effect of the molecular environment on the electronic distribution and on the equilibrium geometry of the water dimer in liquid water. Computations are performed at the 6-311G++(2d,2p) MP2 level. Comparison of the results for the monomer and the dimer, in a vacuum and in the liquid, is made in
J. Bertran +3 more
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Liquid–liquid criticality in the WAIL water model
The Journal of Chemical Physics, 2022The hypothesis that the anomalous behavior of liquid water is related to the existence of a second critical point in deeply supercooled states has long been the subject of intense debate. Recent, sophisticated experiments designed to observe the transformation between the two subcritical liquids on nano- and microsecond time scales, along with ...
Jack Weis +3 more
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Liquid-liquid phase transition in water
Science China Physics, Mechanics & Astronomy, 2014Water shows anomalies di erent from most of other materials. Di erent sceniaros have been proposed to explain water anomalies, among which the liquid-liquid phase transition (LLPT) is the most discussed one. It attributes water anomalies to the existence of a hypothesized liquid-liquid critical point (LLCP) buried deep in the supercooled region.
ZhaoRu Sun +3 more
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Density Fluctuations in Liquid Water
Physical Review Letters, 2011The density distributions and fluctuations in grids of varying size in liquid water at ambient pressure, both above the freezing point and in the supercooled state, are analyzed from the trajectories obtained from large-scale molecular dynamics simulations.
English N.J., Tse J.S.
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Liquid-Liquid Critical Point in Heavy Water
Physical Review Letters, 2000According to the liquid-liquid critical-point hypothesis about water, two liquid waters exist at low temperatures and are supposed to be merged at a critical point. The low-temperature metastable melting curves of D2O ices have been measured. It is found that the melting curve of D2O ice III is smoothly curved around 25 MPa and 238 K, whereas the ...
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Dipolar correlations in liquid water
The Journal of Chemical Physics, 2014We present an analysis of the dipolar correlations in water as a function of temperature and density and in the presence of simple ionic solutes, carried out using molecular dynamics simulations and empirical potentials. We show that the dipole-dipole correlation function of the liquid exhibits sizable oscillations over nanodomains of about 1.5 nm ...
Cui, Zhang, Giulia, Galli
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Dynamical states in liquid water
Journal of Molecular Liquids, 1993Abstract In this paper we present a review of several investigations performed on H 2 O in normal and supercooled phase, by different light scattering techniques. The obtained results give indications of the growth of some extended structure at low temperature and in the supercooled liquid phase. Such phenomenon reflects in the behaviour of a “ slow ”
ALIOTTA F, MAISANO, Giacomo
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Liquid-liquid critical point of water
Science, 2020Chemical Physics Despite a broad range of experimental observations that indirectly point out the possible existence of a liquid-liquid phase transition in deeply supercooled water, no unambiguous experiment has shown this yet. The challenges of performing experiments under such conditions are associated with the inevitable rapid crystallization of the
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The Liquid Water−Benzene System
The Journal of Physical Chemistry A, 2006The 500 MHz NMR spectra of water-benzene solution near saturation at 303.15, 323.15, and 343.15 K indicate that there is a proton-proton exchange between the water and benzene molecules. In the solution water appears to be present as a dimer attached to the benzene pi cloud on one side of each of the two (initially degenerate) fundamental energy levels,
Maximo, Baron, Valdemar J, Kowalewski
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