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Shear band formation in amorphous materials under oscillatory shear deformation
Metals. 2020. Vol. 10. P. 300.
Priezjev N.
Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...
Added: May 14, 2026
Pilé I., Deng Y., Shchur L., / Series arXiv "math". 2026. No. 2604.10254.
We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Svendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for two models in different universality classes: the Ising model and the Potts model with three components. The overlap of two ...
Added: April 20, 2026
Nikitiuk B., Nikolay Kondratyuk, Pisarev V., Journal of Molecular Liquids 2025 Vol. 440 Article 128894
Understanding how liquids transition into glassy states under varying thermodynamic conditions remains a fundamental challenge in condensed matter physics. While temperature-driven vitrification has been extensively studied, the effects of high pressure on glass formation are comparatively underexplored -- particularly in molecular liquids. In this work, we employ molecular dynamics simulations to investigate the behaviour of ...
Added: November 12, 2025
Kagan M., Silkin V. M., Efremov D. V., / Series arXiv "math". 2024. No. 2411.12836.
In this study, we analyze the dielectric function of high-Tc cuprates as a function of doping level, taking into account the full energy band dispersion within the CuO2 monolayer. In addition to the conventional two-dimensional (2D) gapless plasmon mode, our findings reveal the existence of three anomalous branches within the plasmon spectrum. Two of these branches ...
Added: November 27, 2024
Influence of anisotropy on the study of critical behavior of spin models by machine learning methods
Sukhoverkhova D., Shchur L., / Series arXiv "math". 2024. No. 2410.14523.
In this paper, we applied a deep neural network to study the issue of knowledge transferability between statistical mechanics models. The following computer experiment was conducted. A convolutional neural network was trained to solve the problem of binary classification of snapshots of the Ising model's spin configuration on a two-dimensional lattice. During testing, snapshots of ...
Added: October 21, 2024
Полянский А. А., Efremov R., Биологические мембраны 2024 Т. 41 № 4 С. 403–421
The paper overviews the results of computational studies of the molecular mechanisms underlying
the adaptation of model cell membranes taking place during their interaction with proteins and peptides. We
discuss changes in the structural and dynamic parameters of the water–lipid environment, the hydrophobic/
hydrophilic organization of the lipid bilayer surface (the so-called “mosaicity”), etc. Taken together,
these effects are ...
Added: September 19, 2024
Mozolenko V., Fadeeva Marina, Shchur L., / Series arXiv "math". 2024. No. 2405.10865.
The development of new algorithms for simulations in physics is as important as the development of new analytical methods. In this paper we present a comparison of the recently developed microcanonical population annealing (MCPA) algorithm with the rather mature Wang-Landau algorithm. The comparison is performed on two cases of the Potts model exhibiting a first ...
Added: May 20, 2024
Kagan M., Аксёнов С. В., / Series Research Square "Research Suqare". 2024. No. 1.
We study different resonances (first of all of the Fano type) in the interference device formed by the Aharonov-Bohm ring with superconducting (SC) wire in the topologically nontrivial state playing a role of a bridge between top and bottom arms. We analyze Majorana modes on the ends of the SC wire and show that the collapse of the ...
Added: April 10, 2024
Ребров Я. В., Glazkov V., Murtazoev A. F. et al., / Series cond-mat "arxiv.org". 2023.
Nabokoite family compounds ACu7(TeO4)(SO4)5Cl (A=Na, K, Cs, Rb) are one of the candidates for the evasive spin-liquid state predicted for highly-frustrated square kagome lattice (SKL). Their magnetic subsystem includes SKL layers decorated by additional copper ions. All members of this family are characterized by quite high Curie-Weiss temperatures (∼80−200 K), but magnetic ordering was reported ...
Added: January 29, 2024
Shurakov A., Kaurova N., Belikov I. et al., / Series Physics "arxiv.org". 2022.
In this paper, we report on the method of nondestructive quality control that can be used in fabrication of GaAs high-speed electronics. The method relies on the surface potential mapping and enables rigid in vivo analysis of transport properties of an active electronic device incorporated into a complex integrated circuit. The study is inspired by ...
Added: September 15, 2023
Nikita A. Kosarim, Armeev G., Alexey K. Shaytan et al., Supercomputing Frontiers and Innovations 2022 Vol. 9 No. 2 P. 56–67
The nucleosome is the basic unit of eukaryotic DNA compaction. It consists of about 147 base pairs wrapped around an octamer of histone proteins. Nucleosomal dynamics provides the availability of packaged DNA for various factors that carry out the vital processes associated with chromatin. It is not completely known how the structure and dynamics of ...
Added: September 4, 2023
Darya Gurina, Ekaterina Odintsova, Krestyaninov M. A. et al., Journal of Molecular Liquids 2023 Vol. 390 No. A Article 122961
The paper presents a study of the behavior of room-temperature ionic liquids with different alkyl chain lengths and anion types in slit negatively charged carbon nanopores of various widths (1÷15 nm) using all-atom molecular dynamics simulations. The structure of the confined ionic liquids is investigated using number, mass, and charge density profiles and radial distribution ...
Added: August 31, 2023
Tararushkin E., Smirnov G., Kalinichev A. G., Minerals 2023 Vol. 13 No. 8 Article 1018
The 10-Å phase is an important member of the family of dense hydrous magnesium silicates (DHMSs) that play a major role in the water budget in the Earth’s upper mantle. Its nominal composition is usually written as Mg3Si4O10(OH)2·xH2O, and its structure is often described as layers of talc with some amount of water present in ...
Added: August 1, 2023
Tararushkin E., Pisarev V., Kalinichev A. G., Materials 2023 Vol. 16 No. 14 Article 5026
The nitrite admixtures in cement and concrete are used as corrosion inhibitors for steel reinforcement and also as anti-freezing agents. The characterization of the protective properties should account for the decrease in the concentration of free NO2− ions in the pores of cement concretes due to their adsorption. Here we applied the classical molecular dynamics computer ...
Added: July 21, 2023
Polyansky A., Roman G. Efremov, Computational and Structural Biotechnology Journal 2023 Vol. 21 P. 2837–2844
Constitutive activation of receptor tyrosine kinases (RTKs) via different mutations has a strong impact on the development of severe human disorders, including cancer. Here we propose a putative activation scenario of RTKs, whereby transmembrane (TM) mutations can also promote higher-order oligomerization of the receptors that leads to the subsequent ligand-free activation. We illustrate this scenario ...
Added: May 19, 2023
Logunov M., Калиничев А. Г., Pisarev V., Высокомолекулярные соединения. Серия А 2022 Т. 64 № 6 С. 470–480
The process of Couette flow of a hydrocarbon liquid in the slit pores has been simulated and the dynamics of the liquid molecules ordering depending on the liquid density and the slit size has been investigated by means of molecular dynamics. Statistical analysis of the resulting regions of ordered molecules of the hydrocarbon fluid has ...
Added: February 28, 2023
Pugach N., Safonchik M. O., Belotelov V. et al., / Series "cond-mat". 2022. No. 2110.00369.
A detailed investigation of a superconducting spin-triplet valve is presented. This spin-valve consists of a superconducting film covering a metal with an intrinsic spiral magnetic order, which could result from competing isotropic exchanges or, if the crystal lattice breaks central symmetry, from asymmetric Dzyaloshinskii-Moriya exchange. Depending on the anisotropy, such a metal may change its ...
Added: November 16, 2022
Novikov S. V., / Series cond-mat "arxiv.org". 2022. No. 2209.14955.
Charge transport in amorphous semiconductors having spatially correlated exponential density of states (DOS) has been considered for the arbitrary behavior of the correlation function of random energies. Average carrier velocity is exactly calculated for the quasi-equilibrium (nondispersive) transport regime. For the symmetric exponential DOS with exponential tails for low and high energies and non-positive correlation ...
Added: November 1, 2022
Priezjev N., Journal of Non-Crystalline Solids 2022 Vol. 590 Article 121697
The effect of cyclic shear deformation on structural relaxation and yielding in binary glasses was examined using molecular dynamics simulations. We studied a binary mixture slowly cooled from the liquid phase to about half the glass transition temperature and then periodically deformed at small strain amplitudes during thousands of cycles. We found that the potential energy decays logarithmically upon ...
Added: May 16, 2022
Ikhsanov R., Mazur E., Kagan M., / Series "Working papers by Cornell University". 2022. No. 2202.01452.
At present, the task of searching for compounds with a high superconducting transition temperature is a very relevant scientific direction. Usually, the calculation of is carried out by numerically solving the system of Eliashberg equations. In this paper, a set of programs for solving this system written in various forms on the imaginary axis is ...
Added: February 4, 2022
Kondinskaia D., Gurtovenko A., Polymer 2021
Abstract Supramolecular complexes of DNA with cationic polymers are of tremendous importance as these polymers can successfully be used in gene therapy as delivery vectors of genetic material. In this work we employ atomistic molecular dynamics simulations to get an insight into the impact of polymer concentration on the structural and electrostatic properties of the ...
Added: October 8, 2021
Budkov Y., Zavarzin S., Kolesnikov A. L., Journal of Physical Chemistry C 2021 Vol. 125 No. 38 P. 21151–21159
We formulate a general mean-field theory for a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new analytical expression for electric double-layer differential capacitance, determining it as an absolute value of the ratio of the local ...
Added: September 16, 2021
Sanina N., Isaeva U., Utenyshev A. et al., Inorganica Chimica Acta 2021 Vol. 527 Article 120559
A new inhibitor of phosphodiesterase (PDE), i.e., nitric oxide (NO) donor, a water soluble DNIC Na[Fe(C7H5N4S)2(NO)2]⋅2.5H2O (1), has been synthesized. The structure of the new complex, its physical-chemical properties in the solid state and in solutions have been studied experimentally (X-ray analysis, IR, UV-Vis, Mossbauer spectroscopy, mass-spectrometry, and amperometry) and theoretically (quantum-chemical modeling by DFT ...
Added: September 16, 2021
Akimov M., Gamisonia A., Dudina P. et al., International Journal of Molecular Sciences 2021 Vol. 22 No. 2 P. 622
GPR55 is a GPCR of the non-CB1/CB2 cannabinoid receptor family, which is activated by lysophosphatidylinositol (LPI) and stimulates the proliferation of cancer cells. Anandamide, a bioactive lipid endocannabinoid, acts as a biased agonist of GPR55 and induces cancer cell death, but is unstable and psychoactive. We hypothesized that other endocannabinoids and structurally similar compounds, which ...
Added: January 25, 2021