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Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field
Fluid Phase Equilibria. 2019. Vol. 498. P. 151–159.
Shear viscosity is one of the key subjects of molecular modeling studies since this quality is used in the development of lubricants. In this paper, we use molecular dynamics methods to predict viscosity dependence on pressure up to 1000 MPa for 2,2,4-trimethylhexane. The COMPASS class II force field is used to determine atomic interactions in the model. The shear viscosity is calculated using Green-Kubo and Müller-Plathe methods. To achieve the convergence of the Green-Kubo integral, the time decomposition method is used. The approach is validated by 2,2,4-trimethylpentane for which experimental data are available. The calculated 2,2,4-trimethylhexane viscosity coefficient dependence is fit by Tait-like equation and does not show super-Arrhenius behavior. The Tait fit matches the experiment produced by Scott Bair for the pressures up to 500 MPa within the accuracy of the methods.
Priority areas:
IT and mathematics
Language:
English
Publication based on the results of:
Джонов А. Т., Avdoshin S. M., Информационные технологии 2026 Т. 32 № 8 С. 421–427
This systematic review presents an analysis of the "Vibe Coding" methodology — a contemporary approach to the iterative software development process using Large Language Models (LLMs). Code generation tools are transforming software development by enabling programmers to formulate tasks and describe the desired behavior of software in natural language, while LLMs generate source code corresponding ...
Added: August 25, 2026
Melman A., Evsyutin O., Journal of the Franklin Institute 2026 Vol. 363 No. 15 Article 109005
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Added: August 25, 2026
IEEE, 2026.
It is with great pleasure that we welcome all the participants of the 12th Conference on Control, Decision and Information Technologies (CoDIT 2026) at the Polytechnic University of Bari – Orabona Street 4, 70125 Bari, Italy, July 13-16, 2026. CoDIT has grown to become one of the largest conferences organized in Europe and in the ...
Added: August 24, 2026
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Added: August 21, 2026
Лукьяненко Д. В., Ragimova A., Мухорина А. et al., European Physical Journal: Special Topics 2026 P. 1–24
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Added: August 20, 2026
Association for Computational Linguistics, 2026.
19th Conference of the European Chapter of the Association for Computational Linguistics, Workshop on Linguistic Analysis for Health (2026) ...
Added: August 19, 2026
Gimaev R., Karpenkov A., Shelkovyi F. et al., Journal of Alloys and Compounds 2026 No. 1080 Article 190307
The magnetothermal properties of the quaternary Fe49Rh46.1Pd3.1Ir1.8 alloy are investigated by a combination of first-principles calculations, structural characterization, magnetometry, calorimetry, and direct measurements of the adiabatic temperature change. An exceptional magnetocaloric response is obtained, with ΔTad reaching −11.9 K in a field of 1.85 T under the discontinuous protocol and −8.6 K under the continuous ...
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Vlasenko D., Saranskaia I., Zakharov D., European Physical Journal: Special Topics 2026 P. 1–16
Hypergraphs provide a natural framework for representing neurophysiological interactions distributed across sets of sensors. A key methodological question is how hyperedges should be defined from frequency-resolved electroencephalography/magnetoencephalography (EEG/MEG) data. We demonstrate a construction strategy in which hyperedges are obtained from canonical coherence (caCOH), an extension of coherence that estimates coupling between multidimensional signal spaces. To ...
Added: August 18, 2026
Moshkin A., Fedorov M., Arlazarov V. et al., Algorithms 2026 Vol. 19 No. 7 Article 523
Artificial intelligence (AI) technologies, which are being actively developed in modern medicine today, increase the speed and quality of patient care. This article mainly seeks to demonstrate the use of various options of computer analysis of clinical images to solve practical problems of increasing the efficiency of routine diagnostics using retrospective analysis, as well as ...
Added: August 17, 2026
CHEN Y., Howlett R. J., Tanaka S. et al., Springer, 2026.
The Smart Innovation, Systems and Technologies book series encompasses the topics of knowledge, intelligence, innovation and sustainability. The aim of the series is to make available a platform for the publication of books on all aspects of single and multi-disciplinary research on these themes in order to make the latest results available in a readily-accessible ...
Added: August 16, 2026
Khorunzheva K., Postnikov E., Zakharov D., Chaos, Solitons and Fractals 2026 Vol. 212 No. 2 P. 1–12
Identification of coherent states of spiking neural networks is a fundamental problem of
synchronization theory but conventional methods are computationally expensive. We apply
the crystallographic ideas of processing periodic structures to the analysis of various
states of spiking neuronal networks. In particular, the introduced approach is based on
the application of two-dimensional Fourier transform to rasterplots. By the position ...
Added: August 13, 2026
Beck M. E., Seidov S., Mukhin S., Physical Review A: Atomic, Molecular, and Optical physics 2026
Quantum dissipation is studied in the superradiant phase of the extended Dicke model. It is demonstrated analytically by quantum mechanical derivation of the Lindblad equation for the Dicke model in the superradiant state coupled to Caldeira-Leggett thermal bath that the effective viscosity appearing in the semiclassical equations of motion of polaritonic condensate survives in the zero-temperature limit ...
Added: August 13, 2026
Seidov S., Pugach N., Physical Review B: Condensed Matter and Materials Physics 2026
In this manuscript we consider a superconducting film in the vicinity of the critical temperature and presence of the proximity effect. We analytically solve the corresponding linearized Usadel equation and the self-consistency equation, defining the critical temperature. This is a system of coupled differential and integral equations for the anomalous Green's function and the order parameter of ...
Added: August 13, 2026
Yu Z., Wang J., Wang Z. et al., Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2026 Vol. 384 P. 1–16
The integration of data-driven and knowledge-driven approaches in generative geospatial modelling (GGM) is often hindered by their mathematical incompatibilities. Here, we propose a geometric algebra (GA)-based framework that employs a unified multi-vector representation to fuse heterogeneous data and diverse knowledge. The framework facilitates structured reasoning and hypothesis generation through a task-adaptable, five-stage cycle: representation, reasoning, ...
Added: August 13, 2026
Cham: Springer, 2026.
This book constitutes the proceedings of the 10th International Workshop Empowering Novel Geometric Algebra for Graphics and Engineering, ENGAGE 2025, held in conjunction with Computer Graphics International conference, CGI 2025, in Hong Kong, China, on July 14, 2025.
The 14 full papers included in this volume were carefully reviewed and selected from 16 submissions. The papers ...
Added: August 13, 2026
Ievlev E., Marshakov A., Sumbatian G. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 Article 046006
We continue the study of non-Abelian vortex string in 4D N =2 supersymmetric QCD (SQCD) as
critical superstring, and extend this analysis to UðNÞ gauge theory with arbitrary even N and Nf = 2N
number of quarks. We introduce a special mass deformation and show that the SQCD hadron spectrum is
still given by the string spectrum on the ...
Added: August 13, 2026
Ratnikov F., European Physical Journal: Special Topics 2026 P. 1–10
EEG recordings are often affected by the loss or corruption of individual channels due to electrode detachment, poor scalp contact, or external interference. Such channels must be accurately reconstructed before further analysis. In this study, we investigate Next-Generation Reservoir Computing (NG-RC) as a data-driven approach for reconstructing corrupted EEG channels and compare its performance with ...
Added: August 12, 2026
Ratnikov F., Bocharnikov V., Journal of High Energy Physics 2026 Vol. 2026 P. 1–21
The BM@N experiment (Baryonic Matter at the Nuclotron) is the first fixed-target experiment at the JINR NICA accelerator complex. In this work, data on the interactions of a carbon-ion beam with kinetic energies of 4.0A GeV and 4.5A GeV with C, Al, Cu, and Pb targets are used to measure transverse momentum spectra and rapidity ...
Added: August 12, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Ponomarenko A., / Series Computer Science "arxiv.org". 2025.
This paper addresses the challenge of merging hierarchical navigable small world (HNSW) graphs, a critical operation for distributed systems, incremental indexing, and database compaction. We propose three algorithms for this task: Naive Graph Merge (NGM), Intra Graph Traversal Merge (IGTM), and Cross Graph Traversal Merge (CGTM). These algorithms differ in their approach to vertex selection ...
Added: July 30, 2026
Piontkovski D., / Series arXiv "math". 2026.
A noncommutative projective variety is defined, following Artin and Zhang, by a graded coherent algebra 𝐴. The category of coherent sheaves is then the quotient qgr(𝐴) of the category of finitely presented graded modules by the subcategory of torsion modules. We consider the categorical and polynomial entropies of the Serre twist, that is, of the ...
Added: June 23, 2026