PhC-2022
Methods for describing the reactivity of transition metal nanoparticles
I.S. Zamulin, A.A. Gilubnichiy, I.V. Chepkasov, V.S. Baidyshev
Katanov Khakass State University
Keywords: transition metals, nanoparticles, generalized coordination number, adsorption, electron density functional theory
Identification of complex core-shell nanostructures from the radial distributions of the local density of components
I.V. Talyzin1, V.M. Samsonov1, S.S. Bogdanov1, N.Yu.. Sdobnyakov1, R.E. Grigoryev1, A.V. Pervikov2, I.V. Mishakov3
1 Tver State University
2 Institute of Strength Physics and Materials Science of Siberian Branch of Russian Academy of Sciences
3 Federal Research Center Boreskov Institute of Catalysis
Keywords: core-shell nanostructures, Ni-Al nanoparticles, radial density distributions, embedded atom method, tight binding potential, molecular dynamics, wire electric explosion method, energy- dispersive analysis
General phenomenological approach for the description of adsorption and absorption equilibria
A.V. Tvardovskiy
Rector of Tver State Technical University
surface of the adsorbent and the heat of condensation. The presented approach can serve as a basis for modeling a variety of adsorption and absorption phenomena, including adsorption on microporous adsorbents.
Keywords: adsorption, adsorbent, absorption, thermodynamics of phase equilibria, Henry equation, Langmuir equation, Brunauer–Emmett–Teller equation
Thickness of the surface layer of as-class hydrocarbons
V.M. Yurov, V.S. Portnov, A.D. Mausymbayeva
Karaganda Technical University
Keywords: surface layer, nanostructure, surface energy, atomic volume, size effect, hydrocarbon, adamantane, diamond, empirical model
Modeling of entangled states in qubit clusters
E. Andre, A.N. Tsirulev
Tver State University
Keywords: quantum gate, quantum entangled state, unitary transformation, decomposition of Hamiltonian, Pauli basis, Greenberger-Horn-Zeilinger state
Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids
A.A. Blinova, A.V. Blinov, M.A. Pirogov, K.A. Ogurkov, D.G. Maglakelidze, A.A. Yakovenko
North Caucasus Federal University
Keywords: quantum chemical modeling, calcium phosphate, valine, leucine, isoleucine, methionine, threonine, lysine, phenylalanine, tryptophan, chemical rigidity, IR spectroscopy method, total energy of the molecular complex
Comparative molecular dynamics simulation of synthesis of silver nanoparticles from the gas phase
S.A. Vasilyev, V.V. Puitov, I.V. Talyzin, V.M. Samsonov
Tver State University
obtained final configurations of nanoparticles. Increasing the cutoff radius of the tight binding potential significantly changes the rate of the nanoparticle formation. However, an increase in the cutoff radius when using the embedded atom method does not affect the evolution of the system. The configurations obtained as a result of simulation using the embedded atom method are characterized by a smaller size and a shape close to spherical, while when using the tight binding potential, larger nanocrystals with an elongated shape are formed.
Keywords: silver nanoparticles, gas-phase synthesis, embedded atom method, tight binding potential, molecular dynamics
To the problem of investigating the processes of structure formation in four-component nanoparticles
S.A. Veresov, K.G. Savina, A.D. Veselov, S.V. Serov, A.Yu.. Kolosov, V.S. Myasnichenko, N.Yu.. Sdobnyakov, D.N. Sokolov
Tver State University
Keywords: Monte Carlo method, tight-binding potential, four-component nanoparticles, structure formation, melting temperature, stability
Construction of a lattice Monte Carlo model of layer-by-layer growth of bimetallic nanoparticles
V.S. Myasnichenko, D.N. Sokolov, A.N. Bazulev, N.I. Nepsha, P.M. Ershov, N.Yu.. Sdobnyakov
Tver State University
Keywords: computer experiment, Monte Carlo method, Metropolis scheme, layer-by-layer growth, bimetallic nanoparticles, mixed bonds
Molecular dynamics study of the size limit of the transition of silver nanoclusters with an initial amorphous substructure into FCC phase
D.A. Ryzhkova, S.L. Gafner, Yu..Ya.. Gafner, A.A. Cherepovskaya
KatanovKhakas State University
Keywords: nanoclusters, silver, computer simulation, structure, tight binding, phase transitions, structural stability