Dynamics of hydrogen-bonded water networks under high pressure: Neutron scattering and computer simulation

Маленков, Г. Г.; Zheligovskaya, E. A.; Averkiev, A. A.; Natkaniec, I.; Smironov, L. S.; Bobrowicz-Sarga, L.; Bragin, S.I.

doi:10.1080/08957950008245915

Cited by 17 publications

(8 citation statements)

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“…Based on the presented results and the data of previous works [14][15][16][17] it is possible to draw the following conclusions. Structural stability of water ices in the molecular dynamics experiment.…”

Section: General Conclusion Following From the Results Of Molecular mentioning

confidence: 70%

“…An integration step of 1 fs = 10 -15 s was chosen. Other details of molecular dynamics simulations of ices are presented in the works [14][15][16][17]. Stability of the ice structures during simulation was controlled both visually, using the snapshots of the system under study, and by the analysis of the hydrogen-bond network.…”

Section: Conditions For Simulation Of Crystal Water Icesmentioning

confidence: 99%

“…Results of molecular dynamics simulations of ices II and IX [14,15], III and IX [16], and IV and XII [17] with use of the potential offered by Poltev and Malenkov (further the PM potential) have been presented in the previous papers where the dynamic characteristics of water molecules in these ices were considered. The results of simulations of H 2 O ices Ih, Ic, XI, VII, VIII, and VI using the PM potential are presented here.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics study of crystalline water ices

Zheligovskaya

2008

J Struct Chem

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The behavior of structures of H 2 O crystalline ices Ih, Ic, XI, VII, VIII, VI is studied in molecular dynamics experiment using the potential offered by Poltev and Malenkov. The behavior of the system consisting of one of the two identical interpenetrating, but without any common hydrogen bonds, water frameworks comprising the ice VI structure is also simulated. As a result of simulations, the ice VII structure has collapsed, whereas other systems proved to be stable. The reasons of instability of the ice VII and previously studied ice IV structures in molecular dynamics experiments are discussed. Based on the simulation results of the above-mentioned ices and previous simulation of ices II, III, IX, IV, and XII, the general regularities of dynamic properties of water molecules in crystalline water ices are formulated. Unreliability of results obtained by molecular dynamics in the investigation of self-organizing processes in aqueous systems is shown.

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Section: General Conclusion Following From the Results Of Molecular mentioning

confidence: 70%

Section: Conditions For Simulation Of Crystal Water Icesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics study of crystalline water ices

Zheligovskaya

2008

J Struct Chem

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“…The most trivial one lies in the fact that dynamic properties of the molecules with different surroundings are different. This was demonstrated for the crystalline ices [19,26] and for amorphous ice [19]. It is quite natural that the amplitude of oscillations of molecules with greater values of VVP (less local density around them) is greater than that of molecules with smaller values of VVP (denser local surroundings).…”

Section: Dynamical Heterogeneitymentioning

confidence: 87%

Structural and dynamical heterogeneity of liquids

Маленков¹

2020

RENSIT

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Brief review of the development of the ideas about the heterogeneity is given. In our works it is meant that structural heterogeneity is the non-uniform space distribution of the particles (atoms or molecules) with similar values of the parameters which characterize their surroundings. Volumes of the Voronoi polyhedra (VVP) built around the particular particle, tetrahedricity index T (for water) and potential energy (E p) of the molecules or atoms were chosen as such parameters. It was shown that molecules the similar (large or small) values of T, VVP and E p group together often forming ramifying clusters. Structural heterogeneity-grouping of the atoms with similar values of VVP was found for computer models of liquid argon. Dynamical heterogeneity is manifested in different mobility of the molecules with different values of the parameters which characterize their environment. The less trivial dynamical heterogeneity is connected with the fact that the molecules joint by the long-living hydrogen bonds form the clusters which move as single entities. The study of such clusters led us to the investigation of the collective motions in liquids. We found in the course of these works that in liquids there are regions of the space in which the molecules on the average move in the same direction. The size of these regions is more than ten nanometers and they are well manifested if we follow the system during time interval of the order of 100 ps. This also can be regarded as a peculiar dynamical heterogeneity of liquids.

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“…The oscillations shown in Fig. 7 (curves 1 and 2) refer to translational vibrations with the frequency about 60 cm -1 known from the inelastic neutron scattering [42,43] and computer simulation [43,44]. Such are the ''accidental traits'' as they are revealed by molecular dynamics simulation.…”

Section: Accidental Traitsmentioning

confidence: 95%