Sergii Burian | Taras Shevchenko National University of Kyiv (original) (raw)
Papers by Sergii Burian
Ukrainian Journal of Physics, 2020
Molecular dynamics simulations describing the equilibrium shape of a nanodroplet located on the s... more Molecular dynamics simulations describing the equilibrium shape of a nanodroplet located on the solid substrate are presented for the cases of a “cylindrical water droplet” on silicon substrates. Several examples of the structuration of the solid substrate surface are simulated, i.e.: atomistic flat substrate and substrates with ordered nanopillars and nanopores. The adhesives forces between molecules of the substrate and the fluid are modified to change the wettability. Three wetting configurations are considered in this work for the smooth surface: (i) hydrophilic (0 = 30∘), (ii) hydrophobic (0 = 136∘), and (iii) an intermediate regime (0 = 80∘). Further, the dependence of the wetting angle as a function of the surface state is studied in details for the above-mentioned configurations.
Molecular Simulation, 2015
Abstract Spherical and cylindrical water droplets on silicon surface are studied to tune the sili... more Abstract Spherical and cylindrical water droplets on silicon surface are studied to tune the silicon–oxygen interaction. We use molecular dynamics simulations to estimate the contact angle of two different shaped droplets. We found that the cylindrical droplets are independent of the line tension as their three phases curvature is equal zero. Additionally, we compare an analytical model, taking into account or not the Tolman length and we show that for spherical small size droplets, this length is important to be included, in contrast to cylindrical droplets in which the influence of the Tolman length is negligible. We demonstrate that the usual convenient way to exclude linear tension in the general case can give wrong results. Here, we consider cylindrical droplets, since their contact angle does not depend on the droplet size in the range of few to 10ths of nanometres. The droplets are stabilised due to the periodic boundary conditions. This allows us to propose a new parameterisation for nanoscale droplets, which is independent the size of the droplets or its shape, minimising at the same time the calculation procedure. With the proposed methodology, we can extract the epsilon parameter of the interaction potential between a liquid and a solid from the nanoscaled molecular simulation with only as input the macrosized experimental wetting angle for a given temperature.
We report on the size dependence of the surface tension of a free surface of an isotropic fluid. ... more We report on the size dependence of the surface tension of a free surface of an isotropic fluid. The size dependence of the surface tension is evaluated based on the Gibbs-Tolman-Koenig-Buff equation for positive and negative values of curvatures and the Tolman lengths. For all combinations of positive and negative signs of curvature and the Tolman length, we succeed to have a continuous function, avoiding the existing discontinuity at zero curvature (flat interfaces). As an example, a water droplet in the thermodynamical equilibrium with the vapor is analyzed in detail. The size dependence of the surface tension and the Tolman length are evaluated with the use of experimental data of the International Association for the Properties of Water and Steam. The evaluated Tolman length of our approach is in good agreement with molecular dynamics and experimental data
![Research paper thumbnail of Erratum: Size dependence of the surface tension of a free surface of an isotropic fluid [Phys. Rev. E 95, 062801 (2017)]](https://attachments.academia-assets.com/73233077/thumbnails/1.jpg)
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THERMOPHYSICS 2019: 24th International Meeting of Thermophysics and 20th Conference REFRA
The paper is devoted to the study of the evaporation of water sessile drops resting on a smooth s... more The paper is devoted to the study of the evaporation of water sessile drops resting on a smooth surface consisting of a vanadium dioxide thin film (~150 nm) covering a sapphire substrate. Vanadium dioxide is considered because of the promising applications it is expected to have in new technologies for heat waste recuperation. Water drops are deposited on the substrate heated at different temperatures from 20 to 80 o C, and the time dependence of the droplet shape is registered with the use of shadow imaging. This reveals that the three-phase contact line remains pinned during most of the drop lifetime, while the wetting contact angle as well as the drop volume are continuously changing. With the help of image processing, the vaporization rate of the drop is calculated. It is found that it is almost constant with time, and increases exponentially with the temperature of the substrate, well in agreement with theoretical models developed to describe the evaporation of drops with a pinned contact line.
The journal of physical chemistry. B, Mar 29, 2018
We present an efficient technique for the evaluation of the Gibbs adsorption of a liquid on a sol... more We present an efficient technique for the evaluation of the Gibbs adsorption of a liquid on a solid substrate. The behavior of a water nanodroplet on a silicon surface is simulated with molecular dynamics. An external field with varying strength is applied on the system to tune the solid-liquid interfacial contact area. A linear dependence of droplet's volume as a function of the contact area is observed. We introduce a modified Young-Laplace equation to explain the influence of the Gibbs adsorption on the nanodroplet volume contraction. Fitting of the molecular dynamics results with the analytical approach allows us to evaluate the number of atoms per unit area adsorbed on the substrate, which quantifies the Gibbs adsorption. Thus, a threshold of a droplet size is obtained, for which the impact of the adsorption is crucial. For instance, a water droplet with 5 nm radius has 3% of its molecules adsorbed on silicon substrate, while for droplets less than 1 nm this amount is more ...
Ukrainian Journal of Physics, 2020
Molecular dynamics simulations describing the equilibrium shape of a nanodroplet located on the s... more Molecular dynamics simulations describing the equilibrium shape of a nanodroplet located on the solid substrate are presented for the cases of a “cylindrical water droplet” on silicon substrates. Several examples of the structuration of the solid substrate surface are simulated, i.e.: atomistic flat substrate and substrates with ordered nanopillars and nanopores. The adhesives forces between molecules of the substrate and the fluid are modified to change the wettability. Three wetting configurations are considered in this work for the smooth surface: (i) hydrophilic (0 = 30∘), (ii) hydrophobic (0 = 136∘), and (iii) an intermediate regime (0 = 80∘). Further, the dependence of the wetting angle as a function of the surface state is studied in details for the above-mentioned configurations.
Molecular Simulation, 2015
Abstract Spherical and cylindrical water droplets on silicon surface are studied to tune the sili... more Abstract Spherical and cylindrical water droplets on silicon surface are studied to tune the silicon–oxygen interaction. We use molecular dynamics simulations to estimate the contact angle of two different shaped droplets. We found that the cylindrical droplets are independent of the line tension as their three phases curvature is equal zero. Additionally, we compare an analytical model, taking into account or not the Tolman length and we show that for spherical small size droplets, this length is important to be included, in contrast to cylindrical droplets in which the influence of the Tolman length is negligible. We demonstrate that the usual convenient way to exclude linear tension in the general case can give wrong results. Here, we consider cylindrical droplets, since their contact angle does not depend on the droplet size in the range of few to 10ths of nanometres. The droplets are stabilised due to the periodic boundary conditions. This allows us to propose a new parameterisation for nanoscale droplets, which is independent the size of the droplets or its shape, minimising at the same time the calculation procedure. With the proposed methodology, we can extract the epsilon parameter of the interaction potential between a liquid and a solid from the nanoscaled molecular simulation with only as input the macrosized experimental wetting angle for a given temperature.
We report on the size dependence of the surface tension of a free surface of an isotropic fluid. ... more We report on the size dependence of the surface tension of a free surface of an isotropic fluid. The size dependence of the surface tension is evaluated based on the Gibbs-Tolman-Koenig-Buff equation for positive and negative values of curvatures and the Tolman lengths. For all combinations of positive and negative signs of curvature and the Tolman length, we succeed to have a continuous function, avoiding the existing discontinuity at zero curvature (flat interfaces). As an example, a water droplet in the thermodynamical equilibrium with the vapor is analyzed in detail. The size dependence of the surface tension and the Tolman length are evaluated with the use of experimental data of the International Association for the Properties of Water and Steam. The evaluated Tolman length of our approach is in good agreement with molecular dynamics and experimental data
THERMOPHYSICS 2019: 24th International Meeting of Thermophysics and 20th Conference REFRA
The paper is devoted to the study of the evaporation of water sessile drops resting on a smooth s... more The paper is devoted to the study of the evaporation of water sessile drops resting on a smooth surface consisting of a vanadium dioxide thin film (~150 nm) covering a sapphire substrate. Vanadium dioxide is considered because of the promising applications it is expected to have in new technologies for heat waste recuperation. Water drops are deposited on the substrate heated at different temperatures from 20 to 80 o C, and the time dependence of the droplet shape is registered with the use of shadow imaging. This reveals that the three-phase contact line remains pinned during most of the drop lifetime, while the wetting contact angle as well as the drop volume are continuously changing. With the help of image processing, the vaporization rate of the drop is calculated. It is found that it is almost constant with time, and increases exponentially with the temperature of the substrate, well in agreement with theoretical models developed to describe the evaporation of drops with a pinned contact line.
The journal of physical chemistry. B, Mar 29, 2018
We present an efficient technique for the evaluation of the Gibbs adsorption of a liquid on a sol... more We present an efficient technique for the evaluation of the Gibbs adsorption of a liquid on a solid substrate. The behavior of a water nanodroplet on a silicon surface is simulated with molecular dynamics. An external field with varying strength is applied on the system to tune the solid-liquid interfacial contact area. A linear dependence of droplet's volume as a function of the contact area is observed. We introduce a modified Young-Laplace equation to explain the influence of the Gibbs adsorption on the nanodroplet volume contraction. Fitting of the molecular dynamics results with the analytical approach allows us to evaluate the number of atoms per unit area adsorbed on the substrate, which quantifies the Gibbs adsorption. Thus, a threshold of a droplet size is obtained, for which the impact of the adsorption is crucial. For instance, a water droplet with 5 nm radius has 3% of its molecules adsorbed on silicon substrate, while for droplets less than 1 nm this amount is more ...