Polarization Forces in Water Deduced from Single Molecule Data

Tsiper, E. V.

doi:10.1103/physrevlett.94.013204

Cited by 30 publications

(12 citation statements)

References 41 publications

(73 reference statements)

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“…26, 56, and 57) functionals, in which electron correlations are treated as local or semilocal effects. It is known that in water, due to the high polarizability of oxygen, [57][58][59] vdW interactions have a significant contribution to the binding. The vdW attraction contributes to strengthening both H-bond and non-H-bond interactions 60,61 and it increases the overall cohesive energy in the liquid.…”

Section: Van Der Waals Interactions In Watermentioning

confidence: 99%

Density, structure, and dynamics of water: The effect of van der Waals interactions

Wang

Román-Pérez

Soler

et al. 2011

The Journal of Chemical Physics

264

205

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It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

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Section: Van Der Waals Interactions In Watermentioning

confidence: 99%

Density, structure, and dynamics of water: The effect of van der Waals interactions

Wang

Román-Pérez

Soler

et al. 2011

The Journal of Chemical Physics

264

205

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“…The polarizability of water is = 9.93 a.u. [27] and the dipole moment of water equals 0.73 a.u. [28].…”

Section: Resultsmentioning

confidence: 99%

Attachment cross-sections of protonated and deprotonated water clusters

Zamith

Tournadre

Labastie

et al. 2013

The Journal of Chemical Physics

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Attachment cross-sections of water molecules onto size selected protonated (H(2)O)(n)H(+) and deprotonated (H(2)O)(n - 1)OH(-) water clusters have been measured in the size range n = 30-140 for 10 eV kinetic energy of the clusters in the laboratory frame. Within our experimental accuracy, the attachment cross-sections are found to have the same magnitude and size dependence for both species. It is shown that electrostatic interactions are likely to play a role even for the largest sizes investigated.

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“…The dipole moment consists of a vectorial quantity and accounts for solubility, which is one of the most relevant properties of water. Figure 4 indicatesthe similarity of the dipole moment of a water molecule to that of a magnet, as reported by 28 .…”

Section: Dipole Moment Of Watermentioning

confidence: 54%

“…Since the two hydrogen atoms share electrons at one end, the molecule is positively charged on one end and negatively on the other. There were suggestions that this can lead the molecule to act as a small bar magnet 28 . This behavior is known as the dipole moment of a molecule.…”

Section: Dipole Moment Of Watermentioning

confidence: 99%

The influence of the electromagnetic field on the electric properties of water

Mghaiouini¹,

Elmlouky²,

Moznine³

et al. 2020

Mediterr.J.Chem.,

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<p>This paper presents an experimental study to investigate the effect of using the electromagnetic field on the electric conductivity and dielectric properties of treated tap water by aqua 4 D system according to the time of exposition in a closed water circulation circuit. There is a portion where there is an electromagnetic field obtained by the electromagnetic device. This work includes tap water circulation in the region of the electromagnetic field for 5 min, 10, 15, 20 min. The dielectric and electrical properties were examined and analyzed using the technique impedance spectroscopy in the frequency range going from 0.1 Hz to 1 MHz.</p><p>To initiate the phenomena involving water after magnetization with the electromagnetic field. The results clearly show that the magnetic field reduces the dielectric constant and resistance of water and increase its electric conductivity. In this study, we also find that the electrical conductivity of magnetized water increases.</p>

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Polarization Forces in Water Deduced from Single Molecule Data

Cited by 30 publications

References 41 publications

Density, structure, and dynamics of water: The effect of van der Waals interactions

Density, structure, and dynamics of water: The effect of van der Waals interactions

Attachment cross-sections of protonated and deprotonated water clusters

The influence of the electromagnetic field on the electric properties of water

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