Editor’s column
Computer models of dealloying in binary metal nanoparticles
V.S. Myasnichenko, V.M. Samsonov, N.Yu. Sdobnyakov, A.G. Bembel, S.A. Vasilyev, A.Yu. Kolosov, K.G. Savina, P.M. Ershov, D.N. Sokolov Tver State University, Tver, Russia DOI: 10.26456/pcascnn/2019.11.487 Abstract: Two alternative molecular dynamics models (programs) involving the Gupta (tight-binding) potential have been used to reproduce the dealloying phenomenon ...
Steric effect in difluorinealcane molecules
A.V. Kotomkin1,2, N.P. Rusakova1, V.V. Turovtsev1,2, Yu.D. Orlov1 1Tver State University, Tver, Russia 2Tver State Medical University, Tver, Russia DOI: 10.26456/pcascnn/2019.11.478 Abstract: Fifteen conformers of the CHF2 – (CH2)6 – CH3 molecule were found. Within a «quantum theory of atoms in molecules», their equilibrium geometry, total ...
Quantum-chemical analysis of dimerization thermodynamics for carboxylic acids and aliphatic amines at the air/water interface
E.S. Kartashynska1, Yu.B. Vysotsky2 1Public Institution «L.M.Litvinenko Institute of Physical Organic and Coal Chemistry», Donetsk, Ukraine 2Donetsk National Technical University, Donetsk, Ukraine DOI: 10.26456/pcascnn/2019.11.466 Abstract: In the frameworks of the quantum-chemical semiempiric PM3 method the thermodynamic parameters of the formation and dimerization processes are calculated ...
Phase transformations of LA3 and LA5 diamond polymorph
V.A. Greshnyakov, E.A. Belenkov Chelyabinsk State University, Chelyabinsk, Russia DOI: 10.26456/pcascnn/2019.11.458 Abstract: Ab initio investigations of possible methods for obtaining diamond-like LA3 and LA5 phases, consisting of polymerized cyclobutane rings, were performed. It was established that LA3 phase can be obtained from L6 AA and ...
Influence of chemical composition on the size of Cu – Au nanoparticles synthesized from the gas phase
Yu.Ya. Gafner, S.L. Gafner N.F. Katanov Khakas State University, Abakan, Russia DOI: 10.26456/pcascnn/2019.11.449 Аbstract: The paper presents the results of a computer simulation by using a molecular dynamics method of synthesizing binary Cu – Au nanoclusters by condensation from a gaseous phase. To calculate the interatomic interaction ...
Estimating copper and gold nanoalloy applicability as an active layer of phase-inverse memory cells
Yu.Ya. Gafner, D.A. Ryzhkova, I.S. Zamulin N.F. Katanov Khakas State University, Abakan, Russia DOI: 10.26456/pcascnn/2019.11.443 Аbstract: In this work a method of computer simulation was used to study the process of the smooth cooling of nanoclusters of an alloy of copper and gold from the ...
Molecular dynamics study of size dependences of melting and crystallization heats of platinum and palladium nanoclusters
S.A. Vasilyev, A.A. Romanov, N.V. Vostrov, V.L. Skopich, K.G. Savina Tver State University, Tver, Russia DOI: 10.26456/pcascnn/2019.11.436 Abstract: On the basis of the molecular dynamics results obtained by using the tight binding potential, the heats of melting, crystallization, and also the sublimation and evaporation heats ...
Melting of binary metal nanowires: molecular dynamics simulation
S.A. Vasilyev, A.Yu. Kartoshkin, M.V. Samsonov, E.V. Dyakova Tver State University, Tver, Russia DOI: 10.26456/pcascnn/2019.11.431 Abstract: In this paper a molecular-dynamic study of melting of binary metal nanowires with different initial composition and mesoscopic structure is carried out. For the Ni – Cu system it ...
The features of the crystallization process in bimetallic nanostructures under external pressure
S.S. Bogdanov1, V.S. Myasnichenko1, A.Yu. Kolosov1, D.N. Sokolov1, Yu.N. Akimova1, A.S. Antonov1,2, N.Yu. Sdobnyakov1 1Tver State University, Tver, Russia 2Tver State Agricultural Academy, Tver, Russia DOI: 10.26456/pcascnn/2019.11.422 Abstract: In this paper the process of the structure formation in the bimetallic nanosystem Au – Ag of ...
Computer quantum-chemical simulation of polymeric stabilization of silver nanoparticles
A.V. Blinov, M.A. Yasnaya, A.A. Blinova, I.M. Shevchenko, E.V. Momot, A.A. Gvozdenko, A.O. Senkova North-Caucasian Federal University, Stavropol, Russia DOI: 10.26456/pcascnn/2019.11.414 Abstract: The paper presents the results of simulation the process of the silver nanoparticle stabilization with polyvinylpyrrolidone. The quantum chemical simulation was carried out in ...