Generalized hydrodynamics and the acoustic modes of water: Theory and simulation results

Bertolini, D.; Tani, Alessandro

doi:10.1103/physreve.51.1091

Cited by 51 publications

(33 citation statements)

References 58 publications

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“…we will assume: i) ω o (q) = ω o = qc T , where c T is the isothermal sound velocity; ii) γ(q) = γ; and iii) [34] and S(q) is almost flat in the q-range considered here (0 < q < 7 nm −1 ). Assumption ii) is also well verified in water in the considered q-range [39]. Assumption iii), however, is in principle quite poor since D T (q) decreases of almost a factor of three when q increases from its zero limit up to 7 nm −1 [39].…”

Section: Viscoelastic Analysis Of Liquid Watermentioning

confidence: 94%

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The history of the "fast sound" in liquid water

Ruocco¹,

Sette²

2008

Condens. Matter Phys.

111

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This paper aims to discuss the present understanding of the high frequency dynamics in liquid water, with particular attention to a specific phenomenon -the so-called fast sound -since its first appearance in the literature up to its most recent explanation. A particular role in this history is played by the inelastic x-ray scattering (IXS) technique, which -with its introduction in the middle '90-allowed to face a large class of problems related to the high frequency dynamics in disordered materials, such as glass and liquids. The results concerning the fast sound in water obtained using the IXS technique are here compared with the inelastic neutron scattering (INS) and molecular dynamics simulation works. The IXS work has allowed us to demonstrate experimentally the existence of two branches of collective modes in liquid water: one linearly dispersing with the momentum (apparent sound velocity of ≈3200 m/s, the "fast sound") and the other at almost constant energy (5÷7 meV). It has been possible to show that the dispersing branch originates from the viscoelastic bend up of the ordinary sound branch. The study of this sound velocity dispersion, marking a transition from the ordinary sound, co to the "fast sound", c∞, as a function of temperature, has made it possible to relate the origin of this phenomenon to a structural relaxation process, which presents many analogies to those observed in glass-forming systems. The possibility to estimate from the IXS data the value of the relaxation time, τ , as a function of temperature leads to relating the relaxation process to the structural re-arrangements induced by the making and breaking of hydrogen bonds. In this framework, it is then possible to recognize an hydrodynamical "normal" regime, i. e. when one considers density fluctuations whose period of oscillation is on a timescale long with respect to τ , and a solid-like regime in the opposite limit. In the latter regime, the density fluctuations feel the liquid as frozen and the sound velocity is much higher: this is "fast sound" whose value is equivalent to the sound velocity found in crystalline ice.

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Section: Viscoelastic Analysis Of Liquid Watermentioning

confidence: 94%

“…Assumption ii) is also well verified in water in the considered q-range [39]. Assumption iii), however, is in principle quite poor since D T (q) decreases of almost a factor of three when q increases from its zero limit up to 7 nm −1 [39]. However, this is not really a relevant problem.…”

Section: Viscoelastic Analysis Of Liquid Watermentioning

confidence: 94%

The history of the "fast sound" in liquid water

Ruocco¹,

Sette²

2008

Condens. Matter Phys.

111

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“…The nonequilibrium properties of water have been extensively studied during the last three decades by means of experiment [1], molecular dynamics (MD) simulations [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19], different versions of the collective mode approach [4,10,11,14,[19][20][21], modecoupling theory [22], and others. As a result, it has been established that there are several primary types of collective excitations in the spectra of time correlation functions of liquid water [1][2][3][5][6][7][8][10][11][12]14,20,21].…”

Section: Introductionmentioning

confidence: 99%

“…As a result, it has been established that there are several primary types of collective excitations in the spectra of time correlation functions of liquid water [1][2][3][5][6][7][8][10][11][12]14,20,21]. They are related to the extended hydrodynamic sound, heat, and diffusive modes, which originate from the center-ofmass motions of constituent molecules, and the kinetic optical-like modes coming from the rotational (librational) motions.…”

Section: Introductionmentioning

confidence: 99%

“…Previous attempts in this direction have been made by Bertolini and Tani [10,11,14] who applied a generalized hydrodynamics description to the TIP4P and SPC/E models of water. In this description, however, the non-Markovian contributions to the kinetic memory functions are modelled in a semiphenomenological way by introducing adjustable parameters.…”

Section: Introductionmentioning

confidence: 99%

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Wavevector- and frequency-dependent shear viscosity of water: the modified collective mode approach and molecular dynamics calculations

Omelyan¹,

Mryglod²,

Токарчук³

2005

Condens. Matter Phys.

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The transverse momentum time autocorrelation functions and wavevectorand frequency-dependent shear viscosity are calculated for an interaction site model of water using a modified collective mode approach and molecular dynamics simulations. The modified mode approach is based on a formulation which consistently takes into account non-Markovian effects into the kinetic memory kernels. As is demonstrated by comparing the theory results with the molecular dynamics data, the entire frequency dependence of the shear viscosity can be reproduced quantitatively over the whole wavelength range in terms of six generalized collective modes employing the kinetic memory kernel in the non-Markovian approximation of the third order. It is also shown that the results corresponding to the exact atomic and abbreviated molecular descriptions may differ considerably. In the infinite wavevector regime the dynamic correlations are completely determined by a single free motion of the molecules.

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Transport Properties of Super‐cooled Water: A Molecular Dynamics Simulation Study Using SPC/E Model

Park

Yoon

Lee

2015

Bulletin Korean Chem Soc

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In this study, molecular dynamics simulations of a water model, SPC/E (extended simple point charge), are carried out in the canonical ensemble over the temperature range 243–273 K with Ewald summation. Radial distribution functions g OO (r), g OH (r), and g HH (r) at 268 K and the transport properties (self‐diffusion coefficients D, viscosities η, and thermal conductivities λ) at 243–273 K for SPC/E water are evaluated and compared with experimental data. The temperature dependence of the transport properties of SPC/E water is discussed.

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Generalized hydrodynamics and the acoustic modes of water: Theory and simulation results

Cited by 51 publications

References 58 publications

The history of the "fast sound" in liquid water

The history of the "fast sound" in liquid water

Wavevector- and frequency-dependent shear viscosity of water: the modified collective mode approach and molecular dynamics calculations

Transport Properties of Super‐cooled Water: A Molecular Dynamics Simulation Study Using SPC/E Model

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