Quantum effects in water: proton kinetic energy maxima in stable and supercooled liquid

Pietropaolo, A.; Senesi, R.; Mayers, J.

doi:10.1590/s0103-97332009000300014

Cited by 29 publications

(50 citation statements)

References 20 publications

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“…4) also the data for the liquid from previous measurements from room temperature to the supercritical phase [4,51], where we recall that the liquid at room temperature has been measured also in Refs. [52,34,38], with consistent results.…”

Section: Resultsmentioning

confidence: 91%

Temperature dependence of the zero point kinetic energy in ice and water above room temperature

2013

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a b s t r a c tBy means of Deep Inelastic Neutron Scattering we determined the temperature dependence of the proton kinetic energy in polycrystalline ice Ih between 5 K and 271 K. We compare our results with predictions form Path Integral quantum simulations and semiclassical quasi-harmonic models with phasedependent frequencies. The latter show the best agreement with the experiment if the librational contribution is properly taken into account. The kinetic energy increase with temperature in ice is also found to be approximately a factor $ 5 smaller than in the case of liquid water above room temperature, highlighting the role played by anharmonic quantum fluctuations in the two phases.

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Section: Resultsmentioning

confidence: 91%

Temperature dependence of the zero point kinetic energy in ice and water above room temperature

2013

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“…10 À15 s-10 À16 s) -at T = 271 K [10], T = 285 K [14] and T = 673 K [22] and on the time-of-flight neutron Chopper spectrometer SEQUOIA at the Spallation Neutron Source (SNS) -at T = 271 K and T = 285 K [2] -using an incident neutron energy of the chopper of E i = 600 meV, respectively. Full details of the experimental set up of both measurements can be found in Ref.…”

Section: Ins and Dins Experiments And Data Analysismentioning

confidence: 99%

“…[14,10,22]. These variances can then be related to three components of the mean kinetic energy, hE K i a , or to the three effective principal frequencies, x a , through the following expression [10]: Table 1 reports values of hE K i a , total mean kinetic energy hE K i and x a for ice and water derived from Eq.…”

Section: Ins and Dins Experiments And Data Analysismentioning

confidence: 99%

“…[13,14], and they are still awaiting a proper theoretical description. Over all in recent years several are the DINS and PICPMD investigations devoted to study both physical quantities in ice and water in a wide temperature range 269 K < T < 673 K [3,7,10,[13][14][15][16][17][18][19][20][21][22]. In the experimental studies one makes use of 0301-0104/$ -see front matter Ó 2013 Elsevier B.V. All rights reserved.…”

Section: Introductionmentioning

confidence: 99%

“…This paper reports a study of the proton single particle dynamics in ice at T = 271 K and water at T = 285 K and T = 673 K performed by a combined and additional analysis of DINS and INS data from Refs [14,10,2]. Section 2 describes the experiments and data analysis, Section 3 presents and discusses results of the study and conclusions.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A combined INS and DINS study of proton quantum dynamics of ice and water across the triple point and in the supercritical phase

Romanelli

Senesi

2013

Chemical Physics

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a b s t r a c tWe report new results of a combined analysis of previous Inelastic Neutron Scattering (INS) and Deep Inelastic Neutron Scattering (DINS) experiments on ice at T = 271 K and water at T = 285 K and T = 673 K. Proton quantum dynamics is discussed in terms of the total mean kinetic energy, hE K i, and its three principal direction components, hE K i a (with a ¼ x; y; z), the lineshape momentum distribution, n(p), and its harmonic lineshape components, n h (p). The results show that the single proton dynamics is ground-state dominated and that hE K i x ; hE K i y and hE K i z consist mainly of weighted averages of a mix of bending and librational, librational and stretching mean kinetic energy components, respectively. The stretching component hE K i z is redshifted respect to its harmonic component due to additional network mode contributions and softening caused by anharmonicity. The n(p) lineshapes derived at the investigated temperature reflect the anisotropy and quasi-harmonic nature of proton motion in ice and water.

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The onset of the tetrabonded structure in liquid water

Corsaro

Mallamace

Romanelli

et al. 2019

Sci. China Phys. Mech. Astron.

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Water properties are dominated by the hydrogen bond interaction that gives rise in the stable liquid phase to the formation of a dynamical network. The latter drives the water thermodynamics and is at the origin of its well known anomalies. The HB structural geometry and its changes remain uncertain and still are challenging research subjects. A key question is the role and effects of the HB tetrahedral structure on the local arrangement of neighboring molecules in water. Here the hydrogen dynamics in bulk water is studied through the combined use of Neutron Compton Scattering and NMR techniques. Results are discussed in the framework of previous studies performed in a wide temperature range, in the liquid, solid, and amorphous states. For the first time this combined studies provide an experimental evidence of the onset of the water tetrahedral network at T∼315 K, originally proposed in previous studies of transport coefficients and thermodynamical data; below this temperature the local order in water changes and the lifetime of local hydrogen bond network becomes long enough to gradually develop the characteristic tetrahedral network of water. water, neutron compton scattering, NMR

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Quantum effects in water: proton kinetic energy maxima in stable and supercooled liquid

Cited by 29 publications

References 20 publications

Temperature dependence of the zero point kinetic energy in ice and water above room temperature

Temperature dependence of the zero point kinetic energy in ice and water above room temperature

A combined INS and DINS study of proton quantum dynamics of ice and water across the triple point and in the supercritical phase

The onset of the tetrabonded structure in liquid water

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