SPECTRAL FEATURES AND HYDROGEN BOND STRUCTURE OF AQUEOUS SOLUTIONS OF ETHANOL

The aim of this work is develop an approach that makes it possible to study the spectral properties and structure of intermolecular hydrogen bonds in aqueous solutions of ethanol formed in systems whose existence in a gaseous medium or an isolated state is practically impossible. This approach bases on the combined use of infrared spectroscopy and molecular dynamics (MD) methods. An analysis give the structural reorganization of water molecules depending on the concentration of ethanol alcohol. It has been shown that the method of molecular dynamics with classical force fields makes it possible to explicitly take into account the molecules of the solvent and solute, and, thus, to investigate hydrogen bonds in the system and to interpret with the experimental data obtained by vibrational spectroscopy.

Evaporation of a liquid, initiated by condensation of vapor on its surface

The paper considers mechanisms of initiation of liquid evaporation by contact with hot vapor (with temperature greater and much greater than the temperature of liquid). Two fundamentally different mechanisms of such initiation are distinguished - equilibrium and non-equilibrium. The process of non-equilibrium initiation of evaporation by hot vapor was studied using the method of molecular dynamics; the results agree with the theoretical estimate given in the work for determining the temperature of the beginning of the non-equilibrium mechanism of evaporation initiation.

Молекулярно-динамическое исследование влияния концентрации вакансий на скорость миграции границ наклона в никеле

The influence of vacancy concentration on the migration rate of high-angle tilt boundaries with misorientation axes <111> and <100> in nickel was studied by the method of molecular dynamics. It is shown that the dependence of the migration rate on the concentration of vacancies introduced at the initial stage of modeling has a maximum near 1%. The decrease in the migration rate with a further increase in the free volume is mainly due to the deceleration of the boundary by low-mobile vacancy clusters, which at high vacancy concentrations the boundary is no longer capable of sorbing. The second reason for the decrease in the migration rate with an increase in the concentration of vacancies above 1% is a decrease in the surface tension of grain boundaries and, accordingly, the driving force of their migration due to the finite sorption capacity of the boundaries with respect to the excess free volume.

Термофорез одноатомных частиц в открытых нанотрубках

Using the method of molecular dynamics, it is shown that thermophoresis of particles (atoms) inside single-walled carbon nanotubes (CNTs) is highly efficient. Placing a particle inside the CNT involved in heat transfer causes it to move in the direction of the heat flow at a constant speed, the value of which weakly depends on the length of the nanotube. The heat flow along the CNT leads to the formation of a constant thermophoresis force for the particles inside. The direction of this force coincides with the direction of heat transfer. The monatomic nature of the particle allowed us to numerically calculate this force and to determine the contribution to this force of interaction with each thermal phonon of the nanotube. It is shown that the magnitude of the force is almost completely determined by the interaction of the particle with long-wave bending phonons of the nanotube, which have a long free run path. Therefore, the speed of the particle movement and the value of the thermophoresis force depend weakly on the length of the nanotube, but are determined by the temperature difference at its ends. Because of this, the mode of thermophoresis of particles inside nanotubes is ballistic, not diffusive.

Влияние концентрации вакансий на скорость миграции границ наклона в никеле: молекулярно-динамическое моделирование

The effect of vacancy concentration on the migration rate of high-angle tilt boundaries with misorientation axes <111> and <100> in nickel was studied by the method of molecular dynamics. It is shown that the dependence of the migration rate of grain boundaries on the vacancy concentration is nonmonotonic and has a maximum at a concentration of vacancies introduced at the initial stage of about 1%. With a further increase in concentration, especially above 4%, the migration rate of the considered boundaries decreased as a result of deceleration of boundaries by low-mobility vacancy clusters attached to it, which the boundary could no longer sorb, as in the case of relatively small clusters.