Персона: Катин, Константин Петрович
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On ionic transport through pores in a borophene–graphene membrane
Morse parameters for the interaction of metals with graphene and silicene
© 2018 Elsevier B.V. We present Morse parameters for the interaction of graphene and silicene surfaces with the atoms of practically important metals Ni, Ag, and Li. The parameters’ values are derived from the dispersion corrected density functional calculations. Two possible cases of sp2-hybridized C/Si atoms in the unbroken graphene/silicene sheets and sp-hybridized atoms near the vacancies are considered. Proposed Morse parameters’ sets reproduce binding energies, bond lengths and oscillation frequencies of metal atoms adsorbed on the hollow positions over the rings of C60 and Si60 fullerenes. They also reproduce well the same quantities for the substituted C59M and Si59M fullerenes (M = Ni, Ag, Li).
Interlayer Heat Conductivity and Thermal Stability of Distorted Bilayer Graphene
© 2021, Pleiades Publishing, Inc.The nonorthogonal tight-binding potential is augmented by long-range terms needed for a correct description of the interlayer interaction in bilayer graphene. The molecular dynamics method is used to study the heat transfer between two distorted graphene layers, one of which is initially cooled down to 0 K, and the second one is heated up to 77−7000 K. The characteristic time of the heat transfer depending on the initial temperature of the heated layer and the distortion of the layers is determined. It is demonstrated that both factors significantly affect the intensity of interlayer heat transfer. It is found that, during the characteristic time of temperature equalization, thermally induced defects of various types, including melting, separation of the layers, and tangential shear of the heated layer, can appear in the system. It is shown that the formation of thermally induced defects can result in more than an order of magnitude increase in the rate of interlayer heat transfer.
Gravimetric, electrochemical, surface morphological, and simulation studies of the use of expired Meftal-P drug as a novel anti-corrosive coating material for steel in 0.5 M HCl
Kinetic Stability and Reactivity of Silicon and Fluorine-Containing CL-20 Derivatives
A CL-20 based cages in which carbon/oxygen atoms are replaced by silicon/fluorine ones are studied using the ab initio molecular dynamics, density functional theory, and time-dependent density functional theory. In contrast to the pristine CL-20, the first step of pyrolysis of these cages is the migration of oxygen/fluorine atoms to silicon. Molecules containing fluorine are unstable at room temperature. The high-energy silicon-containing molecule (CSi5H6N12O12) is approximately as stable as pristine CL-20. Energy barrier preventing its decomposition is about 200 kJ/mol. Energies of the frontier orbitals and reactivity descriptors of CSi5H6N12O12 are very close to the corresponding values of pure CL-20. All studied cages can form covalent dimers via the methylene molecular bridges. It is found that the reactions of dimerization are exothermic. Dimers' isomers in which silicon atoms are located closer to the methylene bridges possess lower internal energies. It is found that the mechanisms of dimers' thermal decomposition are similar to the analog mechanisms of corresponding monomers. Dimerization of the cages results in the redshifts of their ultraviolet spectra.
The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation
© 2020, Springer Science+Business Media, LLC, part of Springer Nature.Herein, we evaluated the adsorption of thiazole over the surface of BC2N nanotube using PBE and M06-2X functionals and 6-311G** standard basis set. We considered one and two thiazole molecules over the outer sidewall of BC2N nanotube. Furthermore, we found that the adsorption energy of thiazole (state II) from its nitrogen head on the boron atom of BC2N nanotube is greater than other states (about − 0.90 eV by PBE and − 1.09 eV by M06-2X functional). It was found that the energy gap of BC2N nanotube is significantly reduced from 0.61 to 0.25 eV after the thiazole adsorption (state II). Our results also indicated that the electronic and optical properties of BC2N nanotube are significantly altered on the adsorption of thiazole.
Moire and non-twisted sp3-hybridized structures based on hexagonal boron nitride bilayers: Ab initio insight into infrared and Raman spectra, bands structures and mechanical properties
We investigated hydrogenated twisted (21.8°) and non-twisted bilayer structures consisting of two hexagonal boron nitride (hBN) monolayers with interlayer covalent bonds. These structures, named bornitranes, are boron nitride analogues of well-known carbon diamanes. We found that the binding energy of twisted structures was about 0.5 eV/BN higher than that of non-twisted AA’- and AB-stacked hBN layers. According to our calculations, the fully hydrogenated Moiré bornitrane with the 21.8° twisted angle has a flattened valence band and an indirect band gap of about 2.8 eV. This value is almost twice wider than that for their non-twisted counterparts. The computed Young's modulus of bornitranes is higher than that for the hBN monolayer. The infrared and Raman spectra of the considered systems were also defined. Spectral fingerprints of the Moiré bornitrane possess many peaks due to the presence of distorted interlayer bonds and are radically different from the spectra of non-twisted systems. Calculated peaks can facilitate experimental detection of the Moiré bornitranes. Investigated structures are novel 2D semiconductors suitable for nanoelectronics and optoelectronics applications. © 2022 Elsevier B.V.
Nano-hydroxyapatite as an efficient adsorbent for cadmium Removal: Experimental and theoretical insights
Competition of hydrogen desorption and migration on graphene surface in alternating electric field: Multiscale molecular dynamics and diffusion study
Novel gossypol–indole modification as a green corrosion inhibitor for low–carbon steel in aggressive alkaline–saline solution
© 2022 Elsevier B.V.The corrosion of low–carbon steel in aggressive alkaline–saline environments is a very large problem. Protecting low–carbon steel from corrosion in aggressive alkaline–saline solutions using green inhibitors is a very important task in industry. However, there are no studies related to low–carbon steel corrosion in aggressive alkaline–saline environments. Green type corrosion inhibitors are an interesting topic of research. However, currently, the studied type inhibitors are not efficient at low concentrations, and there are no studies on them in aggressive alkaline–saline environments in regard to steel corrosion. In this research work, a novel gossypol–indole modification (GIM) is introduced as a green corrosion inhibitor for low–carbon steel in an aggressive alkaline–saline environment. This inhibitor is a large, highly planar structural molecule that is more water soluble than other inhibitors. Its inhibition behavior is stable at high temperatures, and it contains a large number of electron–rich heteroatoms. All of these properties make it an excellent corrosion inhibitor. The inhibition performance of the novel gossypol–indole modification for low–carbon steel in 1 M NaOH + 1 M NaCl is fully characterized by thermodynamic, gravimetric, electrochemical frequency modulation (EFM), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), density functional theory (DFT), molecular dynamics (MD) simulations, scanning electron microscopy (SEM) and energy dispersive X–ray spectrometry (EDX) methods. The results confirm that the novel gossypol–indole modification is an excellent inhibitor, with a maximum inhibition efficiency of 96.01% at 100 mg/L and 0.112 mM. The adsorption behavior follows the Langmuir isotherm. Electrochemical studies have indicated that this modified is a mixed–type corrosion inhibitor, and the theoretical investigations correlate well with the experimental results.