Персона:
Маслов, Михаил Михайлович

Научные группы

Научная группа

Организационные подразделения

Организационная единица

Институт нанотехнологий в электронике, спинтронике и фотонике

Институт ИНТЭЛ занимается научной деятельностью и подготовкой специалистов в области исследования физических принципов, проектирования и разработки технологий создания компонентной базы электроники гражданского и специального назначения, а также построения современных приборов на её основе. Наша основная цель – это создание и развитие научно-образовательного центра мирового уровня в области наноструктурных материалов и устройств электроники, спинтроники, фотоники, а также создание эффективной инновационной среды в области СВЧ-электронной и радиационно-стойкой компонентной базы, источников ТГц излучения, ионно-кластерных технологий материалов.

Фамилия

Маслов

Имя

Михаил Михайлович

Полная страница элемента

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Теперь показываю 1 - 10 из 83

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Removal of lead ions (Pb2+) from aqueous solution using chitosan/starch composite material: Experimental and density functional theory findings
(2024) Celik, M. S.; Caylak, O.; Kutuk, N.; Maslov, M. M.; Маслов, Михаил Михайлович
Abstract Treatment of wastewater has become vital to prevent environmental pollution in recent years. Adsorption is an easily applicable, low-cost and efficient method and is the subject of this study. In this study, an adsorbent was synthesized to be used in heavy metal removal using chitosan and starch. The composite was characterized by Fourier transform infrared (FTIR) spectrophotometry, X-ray powder diffraction (XRD), thermogravimetric analysis (TGA), and scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) analysis. It was determined that the composite had an amorphous and compact structure. Adsorption experiments were carried out under the optimized parameters such as solution pH, concentration, adsorbent amount, equilibrium time, and temperature. It shows that during adsorption, with the increase in pH, the adsorption efficiency and adsorption capacity first increase and then a fluctuation occurs. The highest adsorption efficiency and Q value were reached at pH 3.46 as 78% and 0.038 mol/kg, respectively. Moreover, the adsorption capacity (Q) reached its highest value with a value of 0.067 mol/kg in the presence of 30 mg adsorbent. Equilibrium experiments were validated by the Langmuir, Freundlich, Temkin and Dubininў??Radushkevich isotherm models. To investigate the adsorption mechanism, pseudo-first-order (PFO) and pseudo-second-order (PSO) kinetic models were used. It was determined that the adsorption process followed the D-R isotherm (R 2 = 0.99) and PSO (R 2 = 0.99). Therefore, the existence of chemical adsorption can be mentioned. Thermodynamic parameters enthalpy (ў??H), Gibbs free energy (ў??G) and entropy change (ў??S) were investigated. The adsorbate-adsorbent interactions were studied by density functional theory (DFT).
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ПРОГРАММНОЕ ОБЕСПЕЧЕНИЕ ДЛЯ ОПРЕДЕЛЕНИЯ ОПТИМАЛЬНОГО РАЗМЕРА СВЕРХЪЯЧЕЕК ПРИ МОДЕЛИРОВАНИИ КОМПОЗИТНЫХ НАНОМАТЕРИАЛОВ
(НИЯУ МИФИ, 2024) Кулямин, П. А.; Маслов, М. М.; Меринов, В. Б.; Катин, К. П.; Катин, Константин Петрович; Кулямин, Павел Андреевич; Маслов, Михаил Михайлович; Меринов, Валерий Борисович
Программа предназначена для определения оптимального числа элементарных ячеек, составляющих сверхъячейки различных квазидвумерных материалов, для достижения их наибольшей соизмеримости при моделировании композитных низкоразмерных структур. Область применения: компьютерное моделирование квазидвумерных композитных наноматериалов с использованием сверхъячеек. Программа позволяет по заданным постоянным решетки двух различных квазидвумерных материалов получить эффективные размеры их сверхъячеек, обладающие минимальным расхождением структурных параметров. Программа создана при поддержке Министерства науки и высшего образования Российской Федерации от 31.12.2022 № FSWU-2023-0075. Тип ЭВМ: IBM PC-совмест. ПК. ОС: Windows 7/8/9/10.
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Illumination of biosorption of Allura Red on Rhus coriaria L. (sumac) plant: equilibrium, kinetic, thermodynamic, and density functional theory–based analyses
(2024) Caylak, O.; Çetintaş, H. İ.; Çeli, M. S.; Maslov, M.; Маслов, Михаил Михайлович
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Preparation of Eco-Friendly Composite Material for Mercury (II) Adsorption Including Non-Wood Content From Walnut Green Husk (Juglon Regia L.): Experimental and Theoretical Studies
(2024) Kocak, N.; Çoktaş, F.; Şimşek, S.; Kaya, S.; Maslov, M.; Маслов, Михаил Михайлович
Abstract In this study, the adsorption properties of a composite material consisting of polyacrylamide, an inert polymer, and an extract obtained from the water-soluble part of a green walnut shell were investigated for Hg(II) ions. SEM, EDX, FTIR, and PZC analyses were performed to characterize the newly synthesized material. SEM and EDX analyses confirmed that the surface of the synthesized adsorbent became softer and smoother after adsorption, indicating the presence of Hg in its elemental composition. FTIR analysis showed that mercury enters the structure through chemical interactions, and there are changes in bond vibration frequencies in the presence of Hg(II). According to the PZC point analysis, the point at which the surface charge was zero was found to be pH 4. The Langmuir model was used to calculate the adsorption capacity after investigating the effect of concentration on adsorption. The adsorption capacity was found to be 1.808 molkg ў??1 (362,67 mgg ў??1 ) from the Langmuir model, which is very high compared to similar adsorbents. PFO model was used to explain the adsorption kinetics and very fast adsorption kinetics were observed. The adsorption entropy increased, free enthalpy of adsorption was negative, and heat of adsorption was in the energy-consuming direction.
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Dual S-scheme-based ternary BiOCl/CuInS2/WO3 heterojunction for Victoria blue photodegradation
(2024) Banyal, R.; Sudhaik, A.; Soni, V.; Kumar, R.; Maslov, M.; Маслов, Михаил Михайлович
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On the impact of substrate uniform mechanical tension on the graphene electronic structure
(2020) Katin, K. P.; Maslov, M. M.; Krylov, K. S.; Mur, V. D.; Катин, Константин Петрович; Маслов, Михаил Михайлович
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.Employing density functional theory calculations, we obtain the possibility of fine-tuning the bandgap in graphene deposited on the hexagonal boron nitride and graphitic carbon nitride substrates. We found that the graphene sheet located on these substrates possesses the semiconducting gap, and uniform biaxial mechanical deformation could provide its smooth fitting. Moreover, mechanical tension offers the ability to control the Dirac velocity in deposited graphene. We analyze the resonant scattering of charge carriers in states with zero total angular momentum using the effective two-dimensional radial Dirac equation. In particular, the dependence of the critical impurity charge on the uniform deformation of graphene on the boron nitride substrate is shown. It turned out that, under uniform stretching/compression, the critical charge decreases/increases monotonically. The elastic scattering phases of a hole by a supercritical impurity are calculated. It is found that the model of a uniform charge distribution over the small radius sphere gives sharper resonance when compared to the case of the ball of the same radius. Overall, resonant scattering by the impurity with the nearly critical charge is similar to the scattering by the potential with a low-permeable barrier in nonrelativistic quantum theory.
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Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries
(2020) Galashev, A. Y.; Ivanichkina, K. A.; Katin, K. P.; Maslov, M. M.; Катин, Константин Петрович; Маслов, Михаил Михайлович
© 2020 American Chemical Society.Despite the considerable efforts made to use silicon anodes and composites based on them in lithium-ion batteries, it is still not possible to overcome the difficulties associated with low conductivity, a decrease in the bulk energy density, and side reactions. In the present work, a new design of an electrochemical cell, whose anode is made in the form of silicene on a graphite substrate, is presented. The whole system was subjected to transmutation neutron doping. The molecular dynamics method was used to study the intercalation and deintercalation of lithium in a phosphorus-doped silicene channel. The maximum uniform filling of the channel with lithium is achieved at 3% and 6% P-doping of silicene. The high mobility of Li atoms in the channel creates the prerequisites for the fast charging of the battery. The method of statistical geometry revealed the irregular nature of the packing of lithium atoms in the channel. Stresses in the channel walls arising during its maximum filling with lithium are significantly inferior to the tensile strength even in the presence of polyvacancies in doped silicene. The proposed design of the electrochemical cell is safe to operate.
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All-nitrogen cages and molecular crystals: Topological rules, stability, and pyrolysis paths
(2020) Kochaev, A. I.; Kaya, S.; Katin, K. P.; Merinov, V. B.; Maslov, M. M.; Катин, Константин Петрович; Меринов, Валерий Борисович; Маслов, Михаил Михайлович
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.We combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N4 ÷ N120 fullerene-like nitrogen cages. The stability of the cages was evaluated in terms of the activation barriers and the activation Gibbs energies of their thermal-induced breaking. We found that binding energies, bond lengths, and quantum-mechanical descriptors failed to predict the stability of the cages. However, we derived a simple topological rule that adjacent hexagons on the cage surface resulted in its instability. For this reason, the number of stable nitrogen cages is significantly restricted in comparison with their carbon counterparts. As a rule, smaller clusters are more stable, whereas the earlier proposed large cages collapse at room temperature. The most stable all-nitrogen cages are the N4 and N6 clusters, which can form the van der Waals crystals with densities of 1.23 and 1.36 g/cm3, respectively. The examination of their band structures and densities of electronic states shows that they are both insulators. Their power and sensitivity are not inferior to the modern advanced high-energy nanosystems.
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Molecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and Validation
(2020) Katin, K. P.; Grishakov, K. S.; Podlivaev, A. I.; Maslov, M. M.; Катин, Константин Петрович; Гришаков, Константин Сергеевич; Подливаев, Алексей Игоревич; Маслов, Михаил Михайлович
Copyright © 2020 American Chemical Society.We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale simulations (more than 1 s), unavailable for conventional molecular dynamics. No preliminary information about the system's potential landscape is needed for the use of this technique. The optimal interatomic potential modification is automatically derived from the previous simulation steps. The average time between adjusted potential energy fluctuations provides an accurate evaluation of physical time during the hyperdynamics simulation. The main application of the presented hyperdynamics method is the study of thermal-induced defects arising in the middle-sized or relatively large atomic systems at low temperatures. To validate the presented method, we apply it to the C60 cage and its derivative C60NH2. Hyperdynamics leads to the same results as a conventional molecular dynamics, but the former possesses much higher performance and accuracy due to the wider temperature region. The coefficient of acceleration achieves 107 and more.
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Interaction of dopants and functional groups adsorbed on the carbon fullerenes: Computational study
(2020) Kaya, S.; Kochaev, A. I.; Salem, M. A.; Katin, K. P.; Maslov, M. M.; Катин, Константин Петрович; Маслов, Михаил Михайлович
© 2020 Elsevier B.V.We apply density functional theory to study the effective interaction between dopant atoms (B, N, Si, P) and functional groups (H, F, Cl, OH) on the surface of carbon fullerenes. Both dopant atoms and functional groups strongly interact through the carbon cage even in diametrically opposite positions. Interaction energies distribute in a wide range from 0.1 to 2 eV and non-monotonically depend on fullerene size and distance between dopants or functional groups. Such interaction cannot be described as a simple Coulomb repulsion or sum of dopants binding energies and cage strain energy. We identify some general trends in relative positions of dopants or functional groups in low-energy isomers. Para position of two functional groups is the most feasible for C60 and larger cages. For lower fullerenes, ortho or other spaced positions may be more preferable. The interaction of foreign atoms embedded into the carbon cages is more complicated. The best relative positions intricately depend on the cage size and chemical nature of dopants. As a rule, ortho and para locations are feasible for C60 and larger cages. However, some exceptions are observed. The effect of thermal vibrations on the considered interactions in doped or functionalized fullerenes is negligible in the temperature range from 300 to 1000 K.