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PANDA: Predicting angle from nanoscale density analysis
Colloids and Surfaces A: Physicochemical and Engineering Aspects. 2025. Vol. 708. Article 135994.
The surface effects play a major role in various problems. In this paper, we present a new method for calculating contact angles in simulations based on density profiles of liquids in slit pores. We derive analytical expressions for the interface area, range of existence, and density profiles for different types of interface shapes in a rectangular slit pore with arbitrary contact angles. The algorithm is developed to determine the contact angle from the one-dimensional density profile, validated on synthetic and molecular dynamics data. The new method shows high accuracy and requires fewer hyperparameters than previous methods based on approximating the interface shape. The method’s weakness is sensitivity to the effective pore width, which will be addressed in future work by accounting for the molecular structure of the confined liquids. In the future, we plan to develop the proposed method: we will add automatic classification of surface type by molecular coordinates using neural networks and take into account the thickness of the near-wall layer of the wetting liquid.
Publication based on the results of:
Dmitriev A., Kornilov V., Batienkov R., Lecture Notes in Civil Engineering 2026 Vol. 886 P. 249–255
Numerous studies have provided compelling evidence that the probability distribution of avalanche sizes follows a power law, and that 1/f noise is present in the stochastic dynamics of landslides. We present a theoretical explanation of these phenomena within the framework of self-organized criticality theory, proposing a discrete-time model in the form of a sandpile cellular ...
Added: October 13, 2026
Dmitriev A., Shulman I., Lebedev A., Studies in Computational Intelligence 2026 Vol. 1265 P. 266–273
A discrete-time model is presented for the self-organization of the X/Twitter social network to the edge of a phase transition, characterized by avalanche-like propagation of information in the network. The model is based on the analogy between the critical dynamics of the X social network and sandpile cellular automata with Manna rule on the Chung-Lu ...
Added: October 13, 2026
Arutyunov K., Kharitonov I. A., Petrosyants K. O., JETP Letters 2026 Vol. 124 No. 6 P. 1–16
Superconducting properties of metallic micro- and nanowires can be entirely different from those of bulk superconductors. Of particular interest is the nonequilibrium current-induced state of a quasi-one-dimensional superconducting channel. The most interesting phenomenon here is the stepped I–V characteristic, explained by a process known as phase slip center activation. If the origin of such step-like ...
Added: October 13, 2026
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Махлуф М., Ozhegov R., Elezov M. et al., Фотоника 2026 Vol. 20 No. 6 P. 414–423
This paper compares the ranging precision of direct time-of-flight (dToF) and non-line-of-sight (NLOS) LiDAR architectures, both using a superconducting nanowire single-photon detector (SNSPD). Both systems operate at 1550 nm with a 50 ps pulsed laser and time-correlated single-photon counting (TCSPC). The dToF configuration achieved approximately 100 µm precision at 10 m, while the NLOS configuration achieved 500 µm precision for ...
Added: October 12, 2026
Singapore: Springer, 2026.
This volume presents the Proceedings of the 34th IUPAP Conference on Computational Physics (CCP2023), held in Kobe, Japan on August 4–8, 2023. It offers a collection of peer-reviewed articles that highlight recent developments in computational and simulation research across various areas of physics. Key topics include the use of data science, quantum computing, and machine ...
Added: October 12, 2026
Goncharov A., Chibisov A., Advanced Theory and Simulations 2023 Vol. 12 No. 13 Article 2200816
Designing stable quantum computers with the ability to correct errors responsibly requires a detailed understanding of the physical processes that underlie these devices. In this study, detailed quantum mechanical simulations of the atomic structure, charge distribution of electron density, and distribution and orientation of magnetic and quantum states as a function of applied external pressure ...
Added: October 11, 2026
Chibisov A., Gnidenko A., Chibisova M. et al., FlatChem 2023 Vol. 41 Article 100533
Manufacturing precise quantum computers with small errors in quantum operations, long coherence times, and low power consumption is the most important challenge in modern nanoelectronics. To understand the operating modes of such calculators in detail, both the optimal arrangement of the qubit system within the structure and changes in its magnetic properties must be comprehensively ...
Added: October 11, 2026
Frolov N. Y., Klokov A. Y., Sharkov A. I. et al., Applied Physics Letters 2026 Vol. 128 P. 092201-1–092201-5
Understanding the properties of two-dimensional material interfaces with the substrate is necessary for device applications. Surface acoustic wave propagation through a layered material flake on a substrate could provide unique information on the transverse rigidity of the flake-to-substrate interaction. Ultrasonic waves were generated by a focused femtosecond laser pulse at the surface of a model ...
Added: September 26, 2026
Очеретяный К. А., Галактика медиа: журнал медиа исследований 2026 Т. 7 № 2 С. 85–102
We use interfaces to disconnect from the situation around us, from the persistent experience of the outside world, from our neighbors. It is this ability of interfaces to legitimize “absence” that is usually overlooked in their analysis, as the emphasis is on concentration, management, and control. In reality, interfaces are not so much pragmatic and ...
Added: September 7, 2026
Aliev R. T., Galactica Media: Journal of Media Studies 2025 Vol. 7 No. 2 P. 166– 186
This article develops the concept of the metasimulacrum of otherness to analyze the structural transformations of difference in digital culture. Unlike traditional representations of otherness, the metasimulacrum reorganizes the very conditions of perception, producing otherness as a managed, aestheticized, and commodified flow. Digital platforms no longer marginalize or suppress difference; they integrate it into the ...
Added: July 24, 2026
Mavrinsky I., В кн.: Границы науки / границы в науке: Труды Всероссийской научной конференции.: М.: Русское общество истории и философии науки, 2025.
The paper examines the shift from understanding desire as a lack to
understanding it as an excess, which provides new grounds for the analysis of virtuality
and interface construction techniques. By pointing to the possibility of managing and
controlling the subject's desire, the classical understanding of the subject, built on the
imperative of will, is problematized. In this context, ...
Added: April 1, 2026
Luo S., Bi Z., Xiong L. et al., Energy and Environmental Sciences 2026 Vol. 19 No. 6 P. 2069–2083
The insufficient coverage of self-assembled monolayer (SAM) and inadequate control of the buried interface of perovskite still limited the performance of perovskite solar cells (PSCs). Herein, we report a reinforcing SAM and managing perovskite buried interface strategy using ethylenediamine tetramethylenephosphonic acid (EAPA) to address these challenges. Firstly, the EAPA solution washes away the unbound or ...
Added: February 25, 2026
Babicheva R., Kumar A., Kiran R. et al., Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science 2025 Vol. 56 P. 5646–5663
In the work, simulations using Monte Carlo (MC) and molecular dynamics (MD) methods are carried out to investigate the Nb–Ta–Hf–Zr system refractory high-entropy alloys (HEAs). In particular, the effects of chemical composition and grain boundary (GB) network on short-range ordering (SRO) during combined MC/MD modeling of relaxation mimicking diffusion process are investigated on single-crystalline and ...
Added: November 27, 2025
Maksimenkova O. V., Сегал А. П., Вопросы философии 2025 № 10 С. 67–76
The study is devoted to the humans and artificial intelligence (AI) interaction. The authors view this interaction as mediated by interfaces that both simplify it and hide the real mechanisms of encoding and decoding messages (according to Shannon). In such a situation, the characteristics of the actor of communication are blurred, and it is not ...
Added: October 2, 2025
Kashurin O., Deshchenya V., Kondratyuk N., Fluid Phase Equilibria 2025 Vol. 589 Article 114244
The shear viscosity of organic liquids is very important for industrial applications. This paper focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures at 298.15 K and 1 bar using molecular dynamics methods. Two mixtures are considered: tributyrin+1-decanol and 1,2-butanediol+1-decanol. The interatomic interactions are described using the COMPASS force field, which is modified ...
Added: August 12, 2025
Darya Gurina, Budkov Y., Journal of Molecular Liquids 2025 Vol. 419 Article 126734
In this study, we used molecular dynamics simulations to investigate the effects of diluting [EMIM][NTf2] with DMSO on the behavior of the electrolyte within negatively charged slit-like micropores. Our results demonstrate clear differences in electrolyte composition between confined and bulk phase. Increasing the DMSO content leads to higher concentrations of counterions within the pores, particularly ...
Added: December 22, 2024
Bug D., Moiseev I. S., Porozov Yu.B. et al., Frontiers in Molecular Biosciences 2024 Vol. 11 Article 1441180
The Dicer protein is an indispensable player in such fundamental cell pathways as miRNA biogenesis and regulation of protein expression in a cell. Most recently, both germline and somatic mutations in DICER1 have been identified in diverse types of cancers, which suggests Dicer mutations can lead to cancer progression. In addition to well-known hotspot mutations ...
Added: October 16, 2024
Kirichenko V., Галактика медиа: журнал медиа исследований 2024 Т. 6 № 3 С. 376–389
This article is a review of Pippin Barr’s book The Stuff Games Are Made Of (2023), which explores various elements of game worlds. Over the course of ten chapters, including introduction and conclusion, the author of the monograph examine samples with stable basic concepts of computer games and their production. Being a game designer and a theorist, Pippin Barr reflects on many ‘medianized’ ...
Added: September 30, 2024
Smirnov A., Semenov A., Yuri B. Porozov et al., Nanosystems: Physics, Chemistry, Mathematics, Russia 2022 Vol. 13 No. 3 P. 274–284
The SASPAR program for calculation of SAXS of proteins in solution uses trajectories of molecular dynamics (MD) and an explicit solvent model. The program allows one to take into account real interactions of solvent molecules both between each other and with the protein molecule. The previously developed SASCUBE program (the "cube method") is also used, ...
Added: February 8, 2024
Ilyin S., Kostyuk A., Anokhina T. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 9 Article 8057
The weak point of ionic liquids is their high viscosity, limiting the maximum polymer concentration in the forming solutions. A low-viscous co-solvent can reduce viscosity, but cellulose has none. This study demonstrates that dimethyl sulfoxide (DMSO), being non-solvent for cellulose, can act as a nominal co-solvent to improve its processing into a nanofiltration membrane by ...
Added: January 30, 2024
Glebko N., Gorbunova E. S., В кн.: Психология познания: материалы Всероссийской научной конференции.: Яр.: Филигрань, 2023. Гл. 15 С. 68–70.
The global spread of computer and mobile devices in everyday life is gradually leading to a restructuring of the mechanisms of the cognitive functions of modern humans. This work is a systematic review of studies demonstrating the relationship between interaction with the digital environment and the transformation of memory mechanisms. In particular, topics such as ...
Added: November 20, 2023
Yury A. Budkov, Petr E. Brandyshev, Nikolai N. Kalikin, Soft Matter 2023 Vol. 19 P. 3281–3289
Based on the random phase approximation, we develop a molecular theory of self-coacervation in zwitterionic polymer solutions. We show that the interplay between the volume interactions of the monomeric units and electrostatic correlations of charged groups on a polymer backbone can result in liquid-liquid phase separation (self-coacervation). We analyse the behavior of the coacervate phase ...
Added: April 18, 2023
Gorbunova E. S., Glebko N., Психологические исследования: электронный научный журнал 2022 Т. 15 № 85 Статья 4
Mobile and computer interfaces are increasingly used by people in everyday life. At the same time, any interface is regularly updated and undergoes various design changes - both to introduce new features and to improve usability based on user research. In this regard, an important aspect of user experience is adaptation to changes since the ...
Added: January 31, 2023