Editor’s column
Crystal and electronic structure of 3-12 graphene functionalized by fluorine
M.E. Belenkov, V.M. Chernov Chelyabinsk State University, Chelyabinsk, Russia DOI: 10.26456/pcascnn/2019.11.406 Abstract: The structure and electronic properties of a new structural variety of fluorographene were calculated by the density functional theory method. Only one polymorphic variety of fluorographene based on graphene 3-12 is possible, in ...
Can the crystallization of conjugated polymers be taken into account in simple mesoscopic models?
P.O. Baburkin1, M.D. Malyshev1, V.A. Ivanov2, P.V. Komarov1,4 1Tver State University, Tver, Russia 2M.V. Lomonosov Moscow State University, Moscow, Russia 3A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russia DOI: 10.26456/pcascnn/2019.11.398 Abstract: The problem is considered of constructing coarse-grained models of ...
Thickness of the surface layer of atomic-smooth crystals
V.M. Yurov Karaganda State University after E.A. Buketov, Karaganda, Republic of Kazakhstan DOI: 10.26456/pcascnn/2019.11.389 Abstract. A brief review of the physics of the surface layer of atomically smooth crystals is given. It already contains a fairly large number of practical applications in various fields of ...
Equilibrium phase composition and mutual solubilities in fractal nanoparticles of the W – Cr heavy pseudo-alloy
A.V. Shishulin1, A.V. Shishulina2,3 1G.A. Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences, Nizhny Novgorod, Russia 2R.E. Alekseev Nizhny Novgorod State Technical University, Dzerzhinsk, Russia 3N.I. Lobachevsky National Research Nizhny Novgorod State University, Nizhny Novgorod, Russia DOI: 10.26456/pcascnn/2019.11.380 Abstract: The influence of the nanomorphology on phase ...
Thermodynamics of complex formation of copper (II) with isonicotinamide and acid-basic equilibrium of ligand in water-organic solutions
N.A. Chesnokova, A.S. Gushchina, N.N. Kuranova Ivanovo State University of Chemistry and Technology, Ivanovo, Russia DOI: 10.26456/pcascnn/2019.11.374 Abstract: The stability constants of copper complexes with isonicotinamide and the ligand protonation constants in a range of compositions of a water-ethanol solvent of 0.0 – 0.7 molar ...
On phase diagram of Au-Si nanoalloy: molecular dynamics and thermodynamic simulation
I.V. Talyzin, A.Yu. Kartoshkin, S.A. Vasilyev, M.V. Samsonov, V.M. Samsonov Tver State University, Tver, Russia DOI: 10.26456/pcascnn/2019.11.364 Abstract: Phase diagrams for Au-Si nanoparticles were constructed by using molecular dynamics and thermodynamic simulation, based on the CALPHAD methodology extended to nanoscale objects. It was established that the eutectic temperature of nanoparticles decreases ...
Modeling process of distribution of light flow in the environment with diffusing centers
S.S. Rybina, S.A. Tretyakov Tver State University, Tver, Russia DOI: 10.26456/pcascnn/2019.11.356 Abstract: A mathematical model is developed for calculating parameters of light fluxes propagating through a light-scattering and absorbing medium. Single crystals of paratellurite and germanium with known optical parameters and densities of various absorbing ...
The specifics of the formation of Friauf cluster structures, 2D – packaging of the kagome and Laves phases during the hydrogenation of titanium alloys. Kinetics of hydrogen
V.A. Polukhin, R.M. Belyakova Institute of Metallurgy, Ural Branch of the Russian Academy of Sciences, Yekaterinburg, Russia DOI: 10.26456/pcascnn/2019.11.345 Abstract: Using the results of computer modeling and experiment, an analysis has been made of the effect of hydrogen and its kinetics on the nature of ...
Numerical simulation of mechanical behavior of silicene in a general harmonic filed model
Y.E. Nagorny Belarusian State University, Minsk, Belarus DOI: 10.26456/pcascnn/2019.11.336 Abstract: The stiffness coefficients of two linear and two angular elements for the generic harmonic field model are derived from the stiffness coefficients of two linear elements for the central force field model. Recalculation is carried ...
Three-dimensional models based on polylactide and hydroxyapatite
O.N. Musskaya1, V.K. Krut’ko1, A.I. Kulak1, A.A. Nasan2, S.S. Hvesenya2, V.A. Dobysh3, V.A. Tarasevich3, N.L. Budeiko1, O.A. Sycheva1 1Institute of General and Inorganic Chemistry of the National Academy of Sciences of Belarus, Minsk, Belarus 2Belarusian State University, Minsk, Belarus 3Institute of Chemistry of New Materials of the ...