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179 results on '"Belosludov, V. R."'

7. The nano-structural inhomogeneity of dynamic hydrogen bond network of water

Author

Belosludov, V. R., Gets, K. V., Zhdanov, R. K., Malinovsky, V. K., Bozhko, Yu. Yu., Belosludov, R. V., Surovtsev, N. V., Subbotin, O. S., and Kawazoe, Y.

Subjects
Condensed Matter - Materials Science
Abstract

In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the mutual orientation of each molecule with its neighboring molecules has been studied and the interaction energy of each pair of neighbor molecules has been calculated. The majority of mutual orientation angles between molecules lie in the interval [10, 30] degrees. It has been shown that more than 85% of the molecular pairs in each instantaneous configuration form H-bonds and the H-bond network includes all water molecules in the temperature range 233-293 K. The number of H-bonds fluctuates near the mean value and increases with decreasing temperature, and the energy of the vast majority of such bonds is much higher than the thermal energy. The interaction energy of 80% of the H-bonding molecular pairs lies in the interval [-7; -4] kcal/mol. The interaction energy of pairs that do not satisfy the H-bond angle criterion lies in the interval [-5; 4] kcal/mol, and the number of such bonds does not exceed 15% and decreases with decreasing temperature. For the first time it was found that in each instantaneous configuration the H-bond network contains built-in nanometric structural heterogeneities formed by shorter H-bonds. The fraction of molecules involved in the structural heterogeneities increases from 40% to 60% with a temperature decrease from 293 K to 233 K. These heterogeneities have a finite lifetime, but are constantly present in the water. The number of large heterogeneities (containing more than 20 molecules) increases with decreasing temperature, and the number of small structural heterogeneities (less than 20) decreases., Comment: The text was modified significantly since some inaccuracies in the text

Published
2018
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9. Erratum to: Several Articles in JETP Letters

Author

Prekul, A. F., Shchegolikhina, N. I., Belosludov, V. R., Gets, K. V., Zhdanov, R. K., Bozhko, Yu. Yu., Belosludov, R. V., Chen, L.-J., Khoroshilov, A. L., Bogach, A. V., Demishev, S. V., Krasikov, K. M., Polovets, S. E., Shitsevalova, N. Yu., Filipov, V. B., Sluchanko, N. E., Shilkin, D. A., Fedyanin, A. A., Zabolotnykh, A. A., Volkov, V. A., Ivanov, A. V., Zipunova, E. V., Khilkov, S. A., Chernozatonskii, L. A., and Demin, V. A.

Published
2022
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11. Low-temperature anomaly in heat capacity due to overlapping the spectrums in molecular crystals

Author

Nemov, N. A., Naumov, V. N., Frolova, G. I., Belosludov, V. R., Ikorskii, V. N., and Bespyatov, M. A.

Subjects
Condensed Matter - Other Condensed Matter, Condensed Matter - Materials Science
Abstract

Investigations of dynamic and thermodynamic properties for a molecular crystal tris-hexafluoroacetylacetonate-iron $Fe(O_2C_5HF_6)_3$ are presented. Heat capacity $C_p(T)$ has been measured by adiabatic calorimetry method in the temperature range $4.8-321 K$. An anomaly with a maximum at $T_c = 44.6 K$ has been discovered. Intermolecular vibrations spectrum was calculated by lattice dynamics method in quasiharmonic approximation. Intramolecular frequencies are found by solving the Schr\"odinger equation in approach of small harmonic oscillations. In the frequency interval $\approx 30-70 cm^{-1}$ overlapping the spectrums intra- and intermolecular oscillations has been found. The good agreement for calculated and experimental $C_p(T)$ occurred to be possible for two sets of the force constants. These sets describe two phases above and below $T_c$. The difference between phases is connected with freezing of rotation $CF_3$ groups. It has been concluded that the interaction between different modes leads to phase transition and anomaly in heat capacity., Comment: 5 pages, 5 figures, revtex4

Published
2004

16. Studying the Influence of T2O Substitution for H2O on the Dynamic Properties, Density Maximum, and Melting Point of Ice in Terms of the Lattice Dynamics Method.

Author

Belosludov, V. R., Gets, K. V., Zhdanov, R. K., Bozhko, Yu. Yu., and Kawazoe, Y.

Subjects
*LATTICE dynamics, *MELTING points, *ICE, *DENSITY of states
Abstract

An isotopic effect arising from the substitution of superheavy water molecules for normal water molecules in ice (Ih) has been studied by the lattice dynamics method in a quasi-harmonic approximation using a rigid three-point potential modified to reproduce the superheavy water properties. It has been shown that the considerable variation of the vibrational state density upon substituting 12.5, 50, and 100% of water molecules takes place only in the range of libration. The temperature dependence of the superheavy ice density has been calculated, and the density maximum for this ice near 60 K has been predicted. A relationship between the melting point of (T2O + H2O)-ice Ih and the T2O molecule concentration in its structure has been constructed, and this relationship has been found to be linear. [ABSTRACT FROM AUTHOR]

Published
2023
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17. Role of SiO2 in the Formation of Hydrate Phases in the Presence of СН4/CO2.

Author

Bozhko, Yu. Yu., Zhdanov, R. K., Gets, K. V., Subbotin, O. S., and Belosludov, V. R.

Abstract

The effect of silicon dioxide nanoparticles on the formation of hydrate phases in the presence of CH4/CO2 has been studied. The theoretical experiment has been carried out by molecular dynamics methods at initial pressures in the system of 2.4 and 1.2 MPa and a temperature of 271 K for methane and carbon dioxide systems. The results showed that in the presence of silicon dioxide nanoparticles, the induction time of the methane hydrate formation decreased by 79%, and the amount of methane trapped in the hydrate cavity increased by 55.8% at a pressure of 2.4 MPa. In the presence of silicon dioxide nanoparticles, the induction time for the formation of carbon dioxide hydrate decreased by 62%, and the amount of carbon dioxide trapped in the hydrate cavity increased by 27.8% at a pressure of 1.2 MPa. [ABSTRACT FROM AUTHOR]

Published
2023
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