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Scaling Up Molecular Hydrodynamics of Non-Laminar Flows with GPU-Aware MPI
P. 532–545.
This work presents atomic-scale modeling of the perturbed flow of a Lennard-Jones fluid in a quasi-two-dimensional system containing one billion atoms. A statistically stationary flow regime corresponding to a Reynolds number of Re ≈ 1000 has been achieved, the flow structure has been analyzed, and the energy spectrum of velocities has been calculated. The results show a spectrum shape characteristic of quasi-two-dimensional turbulence. The analysis confirms the feasibility of using molecular dynamics to investigate turbulence at scales close to the Kolmogorov scale. The results of using GPU-aware MPI technology for these calculations on the Desmos and cHARISma supercomputers are discussed.
Cham: Springer Publishing Company, 2026.
The four-volume set LNCS 16483-16486 constitutes the refereed conference proceedings of the 48th European Conference on Information Retrieval, ECIR 2026, held in Delft, The Netherlands, during March 29–April 2, 2026.
The 46 full papers and 37 short papers presented together with 10 findings papers, 9 reproducibility papers, 17 resource papers, 11 workshop papers, 7 tutorial papers, ...
Added: June 18, 2026
Leon L. Ogorodnikov, Sergey S. Vergeles, Physical Review Fluids 2025 Vol. 10 No. 12 Article 124702
We study the spatial dependence of pair correlation functions of velocity field com ponents in a rotating turbulent fluid on a background of a coherent geostrophic vortex. The statistics of the turbulent pulsations are determined by their dynamics, which is the dynamics of inertial waves affected by the differential rotation in the vortex and a ...
Added: February 24, 2026
Vostrikov A. V., Гасанов И. З., В кн.: Научные открытия и инновационные стратегии: сборник статей Международной научно-практической конференции.: М.: Международный центр «Новые научные исследования», 2025. С. 152–157.
The article explores the interaction methods between microservices, focusing on synchronous and asynchronous communication. It presents widely used technologies for synchronous interaction such as REST and gRPC, outlining their working principles, strengths, and limitations. The asynchronous model is also discussed, highlighting the use of message brokers like RabbitMQ, Apache Kafka, and AWS SQS. The text ...
Added: February 18, 2026
Springer, 2025.
This book constitutes the refereed proceedings of the 15th International Conference on Parallel Processing and Applied Mathematics, PPAM 2024, held in Ostrava, Czech Republic, during September 8–11, 2024.
The 75 full papers included in this book were carefully reviewed and selected from 134 submissions. The papers are organized in the following topical sections:
Part I : Numerical ...
Added: December 26, 2025
Гаман-Голутвина О.В., Сморгунов Л. В., Полис. Политические исследования 2023 № 1 С. 7–10
The object of consideration in the article is the sources of global turbulence and the understanding of this topic within the framework of modern political science. Among the sources of turbulence are the natural environment and its pulsations, which can destabilize social systems; anthropogenic impact on nature, climate and large ecosystems; unstable demography and powerful ...
Added: December 8, 2025
MDProcessing.jl: Julia Programming Language Application for Molecular Dynamics Trajectory Processing
Pisarev V., Panov M., , in: Supercomputing: 9th Russian Supercomputing Days, RuSCDays 2023, Moscow, Russia, September 25–26, 2023, Revised Selected Papers, Part II* 2.: Springer, 2023. P. 209–222.
Molecular simulations and molecular dynamics in particular are among the most performance-demanding computational methods. As the scale of simulations increases, the task of processing the simulation results becomes a computationally-hungry problem as well. The usual approach to build easy-to-use post-processing tools is based on providing an interface to a high-performance library called from a scripting ...
Added: November 11, 2025
Springer, 2023.
The two-volume set LNCS 14388 and 14389 constitutes the refereed proceedings of the 9th Russian Supercomputing Days International Conference (RuSCDays 2023) held in Moscow, Russia, during September 25-26, 2023.
The 44 full papers and 1 short paper presented in these proceedings were carefully reviewed and selected from 104 submissions. The papers have been organized in the ...
Added: November 11, 2025
Aliper E., Ryzhov I., Obukhova P. et al., Biochimica et Biophysica Acta - Biomembranes 2026 Vol. 1868 No. 1 Article 184472
Antibodies to peptide 1147 (amino acids 1147-61) of the SARS-CoV-2 protein S are highly diagnostic. Peptide 1147, although located in a region that is partly spatially hidden in the intact protein, is not subject to mutations, suggesting therapeutic potential. The aim of this study was to elucidate the architecture of this region and the way ...
Added: October 20, 2025
Volynsky P., Urban A., Pavlov K. et al., International Journal of Molecular Sciences 2025 Vol. 26 No. 2 Article 553
Alzheimer’s disease (AD) pathogenesis is correlated with the membrane content
of various lipid species, including cholesterol, whose interactions with amyloid precursor
protein (APP) have been extensively explored. Amyloid-β peptides triggering AD are
products of APP cleavage by secretases, which differ depending on the APP and secretase location
relative to ordered or disordered membrane microdomains. We used high-resolution
NMR to probe ...
Added: October 12, 2025
Yusupov V., Rakhuba M., Frolov E., , in: CIKM '25: Proceedings of the 34rd ACM International Conference on Information and Knowledge Management.: ACM, 2025. Ch. 1 P. 5469–5473.
In this work, we present a fast and effective Linear approach for updating recommendations in a scalable graph-based recommender system UltraGCN. Solving this task is extremely important to maintain the relevance of the recommendations under the conditions of a large amount of new data and changing user preferences. To address this issue, we adapt the ...
Added: October 3, 2025
M.: Max press, 2025.
The book contains full papers in Russian, short papers and poster abstracts included in the agenda of the International Conference “Russian Supercomputing Days”. ...
Added: September 12, 2025
Smirnov O. M., Pisarev V., Lenev D. Y., Russian Journal of Physical Chemistry A 2024 Vol. 98 No. 14 P. 3384–3388
Vapor–liquid surface tension is calculated on the evaporation curve of n-nonane in the SAFT-γ Mie model. The calculations are made via molecular dynamics for temperatures in the range of 410 to 505 K. The effect the cutoff radius of the interparticle interaction potential in the model has on the coefficient of surface tension and the ...
Added: June 25, 2025
Springer, 2025.
Added: February 21, 2025
Springer, 2025.
Added: February 21, 2025
Odintsova E., Darya L. Gurina, Kruchinin S. E. et al., Industrial & Engineering Chemistry Research 2025 Vol. 64 No. 6 P. 3531–3543
The ability to predict transport properties, such as viscosity, through molecular simulation is a valuable advantage. Obtaining reliable estimates for these properties can be more challenging compared to equilibrium properties. Our manuscript focuses on an in-depth discussion of two prominent methods for predicting transport properties: equilibrium molecular dynamics (EMD) using the Green−Kubo approach and nonequilibrium ...
Added: February 5, 2025
Senchikhin I., Urodkova E. K., Minkevich M. M. et al., Biophysical Reviews 2023 Vol. 15 Article 1505
The work is dedicated to the study of the fusion of lipid droplets — organelles consisting of a core of fatty acids, such as triolein, surrounded by a monolayer of phospholipids. In view of the relatively simple implementation and universality of the effect of the lipid composition of the LC membranes on the efficiency of ...
Added: January 21, 2025
Neuberger A., Shalygin A., Trofimov Y. A. et al., Structure 2025 Vol. 33 No. 1 P. 91–103.e5
TRPV6 is a Ca2+ selective channel that mediates calcium uptake in the gut and contributes to the development
and progression of human cancers. TRPV6 is represented by the ancestral and derived haplotypes
that differ by three non-synonymous polymorphisms, located in the N-terminal ankyrin repeat domain
(C157R), S1–S2 extracellular loop (M378V), and C-terminus (M681T). The ancestral and derived haplotypes
were ...
Added: December 9, 2024
Bogachev V. A., I. V. Kolokolov, V. V. Lebedev et al., JETP Letters 2024 Vol. 120 No. 8 P. 573–579
The diffraction of a light wave by fluctuations in the refractive index in a turbulent medium leads to its distortions. Their analysis allows one to extract the main parameters of turbulence. In this paper, we propose a
new method based on measurements of the correlation function of the gradients of the light wave phase,
which allows us ...
Added: December 7, 2024
Kashurin O., Kondratyuk N., Lankin A. et al., Journal of Molecular Liquids 2024 Vol. 416 Article 126347
To accelerate the development of liquid ion-selective barriers based on ethers, we compare the all-atom
force fields GAFF, OPLS-AA with charge correction 1.14*CM1A (OPLS-AA/CM1A), CHARMM version 36
(CHARMM36), and COMPASS for diisopropyl ether (DIPE) to determine the most appropriate model for further
simulations of liquid membranes. Utilizing the selected force fields, we calculate the density and shear viscosity
of ...
Added: November 27, 2024
Lenev D. Y., Zakharov S. A., V. V. Pisarev, Russian Journal of Physical Chemistry A 2024 Vol. 98 No. 12 P. 2816–2822
Molecular dynamics is used to calculate the vapor–liquid equilibrium and liquid–vapor surface
tension for a methane–ethane system. Good agreement of the parachor value for ethane between the molecular
model and experimental data is shown for the 203–253 K range of temperatures and pressures up to
60 atm. The dependence of the surface tension of the mixture on pressure ...
Added: November 15, 2024