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 Найдено в других БД:Каталог книг и продолжающихся изданий (5)Каталог препринтов УрО РАН (1975 г. - ) (1)Нанотехнологии (1)Труды Института высокотемпературной электрохимии УрО РАН (2)Труды сотрудников Института органического синтеза УрО РАН (10)Труды сотрудников Института химии твердого тела УрО РАН (29)Расплавы (2)Публикации Чарушина В.Н. (1)
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 1-20    21-40   41-60   61-76 
1.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Spectral characteristics of water clusters in the presence of nitrate ions [Электронный ресурс] / A. E. Galashev // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2012. - Vol.74, №6. - P655-662
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
DIELECTRIC PERMITTIVITIES -- FLEXIBLE MOLECULES -- IR ABSORPTION COEFFICIENT
Аннотация: Nitrate ion adsorption by water clusters is studied using the molecular dynamics method combined with a polarizable model of flexible molecules. It is established that successive addition of one to six NO 3 - ions to an (H2O)50 cluster decreases the averaged electrical potential related to the center of masses of water molecules. The (H2O)50 cluster retains its thermodynamic stability, provided that no more than three nitrate ions are added to it. After NO 3 - ions are adsorbed, the real and imaginary components of the dielectric permittivity and the intensity of the Raman spectrum decrease, while the intensity of the IR absorption spectrum increases. Moreover, ion adsorption by the water cluster reduces the IR absorption coefficient and refractive index

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2.
Инвентарный номер: нет.
   
   P 80


    Polukhin, V. A.
    Effect of the character of the (Ni, Pd) cluster/graphene interatomic bonds on the thermosize effects and structural-isomeric transitions [Электронный ресурс] / V. A. Polukhin, E. D. Kurbanova, A. E. Galashev // RUSSIAN METALLURGY. - 2012. - №8. - P696-704
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
COMPREHENSIVE ANALYSIS -- HEATING CONDITIONS -- INTERATOMIC BONDS
Аннотация: The thermal evolution of nanoclusters is studied by molecular dynamics simulation to analyze the nucleation and kinetics of the kinetic processes that determine the basic factors of the onset of premelting and the loss of thermal stability of a two-dimensional system of transition-metal (Pd, Ni) nanoclusters located on a graphene substrate. A comprehensive analysis reveals the effect of the initial structural characteristics of nanoclusters, the heating conditions, and the kinetic factors during thermally activated diffusion on the nanostructuring in the thermal evolution of the nanoclusters. This evolution includes the following stages: isomerization, quasi-melting, and the decomposition of a given regular structure; it is classified as an order-disorder transition and as an analog of phase transitions in macroscopic systems on the nanoscale

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3.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Physical properties of silver-coated silica clusters: A computer experiment [Электронный ресурс] / A. E. Galashev // Journal of Surface Investigation . - 2012. - Vol.6, №4. - P623-630
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ELECTROMAGNETIC FIELDS -- MOLECULAR DYNAMICS -- SILICA
Аннотация: The effect on the physical properties of a silica cluster after silver coating has been studied by the molecular dynamics method. It has been established that silver atoms make a sphere-like cluster shape, increase mechanical stability and give a stable positive value of the surface tension. They increase the number of electrons able to interact with the electromagnetic field, and, hence, enhance the efficiency of thermal radiation transfer by clusters

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4.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computer simulation of the cluster destruction of stratospheric ozone by bromine [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Chinese Physics B . - 2012. - Vol. 21, №11. - P113602
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
BROMINE IONS -- INFRARED AND RAMAN SPECTRA -- WATER CLUSTERS
Аннотация: The interaction of (Br -) iH 2O) 50-i, 0 ≤ i ≤ 6 clusters with oxygen and ozone molecules is investigated by the method of molecular dynamics simulation. The ozone molecules as well as the bromine ions do not leave the cluster during the calculation of 25 ps. The ability of the cluster containing molecular oxygen to absorb the infrared (IR) radiation is reduced in the frequency range of 0 ≤ ω ≤ 3500 cm -1 when the number of the bromine ions in the cluster grows. The intensity of the Raman spectrum is not changed significantly when the Br - ions are added to the ozone-containing system. The power of the emitted IR radiation is increased when the number of bromine ions grows in the oxygen-containing system. The data obtained in this study on the IR and the Raman spectra of the water clusters that contain ozone, oxygen, and Br - can be used to develop an investigation of the mechanisms of ozone depletion

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5.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Molecular dynamics simulation of adsorption of ozone and nitrate ions by water clusters [Электронный ресурс] / A. E. Galashev // High Temperature. - 2012. - Vol.50, №2. - P204-213
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CO-ADSORPTION -- DISPERSE SYSTEMS -- NITRATE IONS
Аннотация: Coadsorption of ozone molecules and nitrate ions by water clusters was studied by the molecular dynamics technique. The maximum value of an average O-H⋯O bond length in a water carcass is realized at the minimum specific number of such bonds when the ratio of adsorbed ozone molecules to nitrate ions captured by a cluster is two. IR absorption and reflection spectra were reshaped significantly, and new peaks appeared at Raman spectra due to the addition of ozone and nitrate ions to the disperse water system. After ozone and nitrate ions were captured, the average (in frequency) IR reflection coefficient of the water disperse system increased drastically and the absorption coefficient fell

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6.
Инвентарный номер: нет.
   
   P 80


    Polukhin, V. A.
    Effect of the character of the (Ni, Pd) cluster/graphene interatomic bonds on the thermosize effects and structural-isomeric transitions [Электронный ресурс] / V. A. Polukhin, E. D. Kurbanova, A. E. Galashev // RUSSIAN METALLURGY. - 2012. - №8. - P696-704
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
COMPREHENSIVE ANALYSIS -- HEATING CONDITIONS -- INTERATOMIC BONDS
Аннотация: The thermal evolution of nanoclusters is studied by molecular dynamics simulation to analyze the nucleation and kinetics of the kinetic processes that determine the basic factors of the onset of premelting and the loss of thermal stability of a two-dimensional system of transition-metal (Pd, Ni) nanoclusters located on a graphene substrate. A comprehensive analysis reveals the effect of the initial structural characteristics of nanoclusters, the heating conditions, and the kinetic factors during thermally activated diffusion on the nanostructuring in the thermal evolution of the nanoclusters. This evolution includes the following stages: isomerization, quasi-melting, and the decomposition of a given regular structure; it is classified as an order-disorder transition and as an analog of phase transitions in macroscopic systems on the nanoscale

Найти похожие

7.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computer simulation of the cluster destruction of stratospheric ozone by bromine [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Chinese Physics B . - 2012. - Vol. 21, №11. - P113602
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
BROMINE IONS -- INFRARED AND RAMAN SPECTRA -- WATER CLUSTERS
Аннотация: The interaction of (Br -) iH 2O) 50-i, 0 ≤ i ≤ 6 clusters with oxygen and ozone molecules is investigated by the method of molecular dynamics simulation. The ozone molecules as well as the bromine ions do not leave the cluster during the calculation of 25 ps. The ability of the cluster containing molecular oxygen to absorb the infrared (IR) radiation is reduced in the frequency range of 0 ≤ ω ≤ 3500 cm -1 when the number of the bromine ions in the cluster grows. The intensity of the Raman spectrum is not changed significantly when the Br - ions are added to the ozone-containing system. The power of the emitted IR radiation is increased when the number of bromine ions grows in the oxygen-containing system. The data obtained in this study on the IR and the Raman spectra of the water clusters that contain ozone, oxygen, and Br - can be used to develop an investigation of the mechanisms of ozone depletion

Найти похожие

8.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Spectral characteristics of water clusters in the presence of nitrate ions [Электронный ресурс] / A. E. Galashev // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2012. - Vol.74, №6. - P655-662
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
DIELECTRIC PERMITTIVITIES -- FLEXIBLE MOLECULES -- IR ABSORPTION COEFFICIENT
Аннотация: Nitrate ion adsorption by water clusters is studied using the molecular dynamics method combined with a polarizable model of flexible molecules. It is established that successive addition of one to six NO 3 - ions to an (H2O)50 cluster decreases the averaged electrical potential related to the center of masses of water molecules. The (H2O)50 cluster retains its thermodynamic stability, provided that no more than three nitrate ions are added to it. After NO 3 - ions are adsorbed, the real and imaginary components of the dielectric permittivity and the intensity of the Raman spectrum decrease, while the intensity of the IR absorption spectrum increases. Moreover, ion adsorption by the water cluster reduces the IR absorption coefficient and refractive index

Найти похожие

9.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Molecular dynamics simulation of adsorption of ozone and nitrate ions by water clusters [Электронный ресурс] / A. E. Galashev // High Temperature. - 2012. - Vol.50, №2. - P204-213
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CO-ADSORPTION -- DISPERSE SYSTEMS -- NITRATE IONS
Аннотация: Coadsorption of ozone molecules and nitrate ions by water clusters was studied by the molecular dynamics technique. The maximum value of an average O-H⋯O bond length in a water carcass is realized at the minimum specific number of such bonds when the ratio of adsorbed ozone molecules to nitrate ions captured by a cluster is two. IR absorption and reflection spectra were reshaped significantly, and new peaks appeared at Raman spectra due to the addition of ozone and nitrate ions to the disperse water system. After ozone and nitrate ions were captured, the average (in frequency) IR reflection coefficient of the water disperse system increased drastically and the absorption coefficient fell

Найти похожие

10.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Physical properties of silver-coated silica clusters: A computer experiment [Электронный ресурс] / A. E. Galashev // Journal of Surface Investigation . - 2012. - Vol.6, №4. - P623-630
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ELECTROMAGNETIC FIELDS -- MOLECULAR DYNAMICS -- SILICA
Аннотация: The effect on the physical properties of a silica cluster after silver coating has been studied by the molecular dynamics method. It has been established that silver atoms make a sphere-like cluster shape, increase mechanical stability and give a stable positive value of the surface tension. They increase the number of electrons able to interact with the electromagnetic field, and, hence, enhance the efficiency of thermal radiation transfer by clusters

Найти похожие

11.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Molecular-dynamic modeling of the spectral characteristics of the ozone-water cluster system [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №2. - P193-196
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
AQUEOUS SYSTEM -- CLUSTER SYSTEMS -- HIGHLY SENSITIVE
Аннотация: The absorption of one to six ozone molecules by the (H 2O) 25 cluster is studied by the method of molecular dynamics under near-atmospheric conditions. The capture of O 3 molecules by a water cluster produces a decrease in the integral intensity of IR absorption, reflection, and Raman spectra. IR absorption spectra are highly sensitive to the number of ozone molecules absorbed by a water cluster. The observed photon emission time and the radiation intensity of a dispersed aqueous system with absorbed ozone molecules are appreciably reduced relative to the analogous characteristics of a pure water cluster system

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12.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50 [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №4. - P528-538
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
FLEXIBLE MOLECULES -- IR SPECTRUM -- MOLECULAR DYNAMICS
Аннотация: Abstract-Interaction of bromine ions with water clusters that have absorbed the molecules of oxygen and ozone is studied using a molecular-dynamics simulation of flexible molecules. The cases of location of Br-ions on the surface and in the bulk of the cluster are described. Water clusters with ozone molecules remain stable during their interaction with the Br - ions, while oxygen molecules are found to evaporate from the cluster when Br - ions appear in its bulk. In the presence of Br - ions, the infrared spectra of systems with O 3 molecules are observed to be intensified. The intensities of the IR spectra with O 2 molecules may both increase and decrease depending on the arrangement of the Br - ions. The Raman spectra are sensitive to the appearance of Br - ions only for systems that contain oxygen molecules. As a result of interaction with the Br-ions, the power of IR radiation emitted by the clusters can not only increase, but also decrease

Найти похожие

13.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Modeling the infrared and raman spectra of silicon dioxide clusters absorbing water [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, l. A. Zemnukhova // Russian Journal of Physical Chemistry A, Focus on Chemistry. - 2011. - Vol.85, №6. - P955-960
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
IR AND RAMAN SPECTRA -- MOLECULAR DYNAMICS METHOD -- SILICON DIOXIDE CLUSTERS
Аннотация: The effect of absorbed water on the dielectric properties of silicon dioxide nanoparticles is studied by the molecular dynamic method. It is demonstrated using the model of flexible molecules that increasing the number of water molecules in the (SiO2)50 cluster to 40 results in an enhancement of absorption of infrared radiation over the frequency range 0 cm-1 ≤ ω ≤ 1000 cm-1. It is ascertained that the absorption of water molecules by the (SiO2)50 cluster considerably alters the shape of Raman spectra of light, smoothing all the peaks after the first one, and that water molecules are concentrated near the cluster surface formed by SiO2 structural units

Найти похожие

14.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Interaction of chloride ions with water clusters absorbing ozone: A computer experiment [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Russian Journal of Physical Chemistry B. - 2011. - Vol. 5, №2. - P197-208
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
INTERACTION -- THE CHLORIDE IONS -- WATER CLUSTERS
Аннотация: The molecular dynamics method is used to investigate the interaction of two, four, and six chloride ions with (H2O)50, clusters absorbing six ozone molecules. Chloride ions moving toward the cluster penetrate into it. The presence of ozone increases the residence time of Cl- ions in the cluster. The duration of the perturbation increases with the number of Cl- ions surrounding 6O3 + (H2O) 50 the system. The interaction with Cl- ions enhances the positional disorder of the molecules in the system and enhances the intensity of absorption and emission of infrared radiation. These changes, however, are not monotonic function of the number of ions perturbing the system. As a result of the interaction with Cl- ions, the integrated intensity of the Raman scattering on (O3)6 (H2O)50 the cluster in the frequency range 0 ≤ ω ≤ 1100 cm-1 is significantly lower and the number of peaks in the spectrum is smaller

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15.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Spectral characteristics of water clusters in the interaction with ozone molecules and bromide ions [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // Russian Journal of Physical Chemistry B. - 2011. - Vol.5, №3. - P450-460
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
BROMINE IONS -- INFRARED SPECTRA -- OZONE
Аннотация: The molecular dynamics method is used to study the interaction of the (Br -) i(H 2O) 50-i clusters in a medium of water vapor with ozone molecules. The clusters absorb O 3 molecules and retain them, along with Br - ions, for a 25-ps-long calculation procedure. The presence of bromide ions results in significant increases in the values of the real and imaginary parts of the relative permittivity. The addition of bromide ions causes a significant increase in the integrated IR radiation absorption intensities and in the radiant power emitted by the clusters. The addition of Br - ions only slightly affects the intensity of the Raman spectra until the number of Br - reaches six, when a dramatic decrease of the integrated intensity of this spectrum occurs. Bromide ions absorbed by water clusters produce a much more lasting impact on the ozone molecules trapped by the cluster than chlorine ions do, all other things being e

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16.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    On two approaches to determination of the nucleation rate of a new phase in computer experiments / V. G. Baidakov, A. O. Tipeev // Thermochimica Acta. - 2011. - Vol.522, №1-2. - С. 14-19
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
HOMOGENEOUS NUCLEATION -- MOLECULAR DYNAMICS -- METASTABLE SYSTEMS
Аннотация: The present paper gives a comparative evaluation of two approaches to the determination of the homogeneous nucleation rate in molecular dynamics computer experiments, viz. the methods of the mean lifetime of a metastable system and the mean time of the first passage to a cluster of a prescribed size. The crystal nucleation rate in a supercooled Lennard–Jones liquid has been determined in molecular dynamics simulation as a function of pressure at a reduced temperature T* = 0.55. The results of simulation have been compared with classical homogeneous nucleation theory. Good agreement between theory and the results of computer simulation has been found

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17.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Spectral characteristics of water clusters in the interaction with ozone molecules and bromide ions [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // Russian Journal of Physical Chemistry B. - 2011. - Vol.5, №3. - P450-460
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
BROMINE IONS -- INFRARED SPECTRA -- OZONE
Аннотация: The molecular dynamics method is used to study the interaction of the (Br -) i(H 2O) 50-i clusters in a medium of water vapor with ozone molecules. The clusters absorb O 3 molecules and retain them, along with Br - ions, for a 25-ps-long calculation procedure. The presence of bromide ions results in significant increases in the values of the real and imaginary parts of the relative permittivity. The addition of bromide ions causes a significant increase in the integrated IR radiation absorption intensities and in the radiant power emitted by the clusters. The addition of Br - ions only slightly affects the intensity of the Raman spectra until the number of Br - reaches six, when a dramatic decrease of the integrated intensity of this spectrum occurs. Bromide ions absorbed by water clusters produce a much more lasting impact on the ozone molecules trapped by the cluster than chlorine ions do, all other things being e

Найти похожие

18.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Interaction of chloride ions with water clusters absorbing ozone: A computer experiment [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova // Russian Journal of Physical Chemistry B. - 2011. - Vol. 5, №2. - P197-208
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
INTERACTION -- THE CHLORIDE IONS -- WATER CLUSTERS
Аннотация: The molecular dynamics method is used to investigate the interaction of two, four, and six chloride ions with (H2O)50, clusters absorbing six ozone molecules. Chloride ions moving toward the cluster penetrate into it. The presence of ozone increases the residence time of Cl- ions in the cluster. The duration of the perturbation increases with the number of Cl- ions surrounding 6O3 + (H2O) 50 the system. The interaction with Cl- ions enhances the positional disorder of the molecules in the system and enhances the intensity of absorption and emission of infrared radiation. These changes, however, are not monotonic function of the number of ions perturbing the system. As a result of the interaction with Cl- ions, the integrated intensity of the Raman scattering on (O3)6 (H2O)50 the cluster in the frequency range 0 ≤ ω ≤ 1100 cm-1 is significantly lower and the number of peaks in the spectrum is smaller

Найти похожие

19.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Modeling the infrared and raman spectra of silicon dioxide clusters absorbing water [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, l. A. Zemnukhova // Russian Journal of Physical Chemistry A, Focus on Chemistry. - 2011. - Vol.85, №6. - P955-960
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
IR AND RAMAN SPECTRA -- MOLECULAR DYNAMICS METHOD -- SILICON DIOXIDE CLUSTERS
Аннотация: The effect of absorbed water on the dielectric properties of silicon dioxide nanoparticles is studied by the molecular dynamic method. It is demonstrated using the model of flexible molecules that increasing the number of water molecules in the (SiO2)50 cluster to 40 results in an enhancement of absorption of infrared radiation over the frequency range 0 cm-1 ≤ ω ≤ 1000 cm-1. It is ascertained that the absorption of water molecules by the (SiO2)50 cluster considerably alters the shape of Raman spectra of light, smoothing all the peaks after the first one, and that water molecules are concentrated near the cluster surface formed by SiO2 structural units

Найти похожие

20.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50 [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №4. - P528-538
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
FLEXIBLE MOLECULES -- IR SPECTRUM -- MOLECULAR DYNAMICS
Аннотация: Abstract-Interaction of bromine ions with water clusters that have absorbed the molecules of oxygen and ozone is studied using a molecular-dynamics simulation of flexible molecules. The cases of location of Br-ions on the surface and in the bulk of the cluster are described. Water clusters with ozone molecules remain stable during their interaction with the Br - ions, while oxygen molecules are found to evaporate from the cluster when Br - ions appear in its bulk. In the presence of Br - ions, the infrared spectra of systems with O 3 molecules are observed to be intensified. The intensities of the IR spectra with O 2 molecules may both increase and decrease depending on the arrangement of the Br - ions. The Raman spectra are sensitive to the appearance of Br - ions only for systems that contain oxygen molecules. As a result of interaction with the Br-ions, the power of IR radiation emitted by the clusters can not only increase, but also decrease

Найти похожие

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