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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:
Suvorov N. M., Proceedings of the Institute for System Programming of the RAS 2026 Vol. 38 No. 3(2) P. 49–66
Data Petri Nets (DPNs) extend classical Petri nets to model processes where data directly influences control-flow, enabling a comprehensive view of system behavior and possibility to detect failure points that could otherwise be hidden. Soundness is a correctness criterion that captures such failure points as deadlocks and livelocks as well as model boundedness and absence ...
Added: May 16, 2026
The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 18 P. 5386–5394
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Added: May 16, 2026
Das A., Paul R., Sharma N. et al., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 728 P. 138830
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Added: May 16, 2026
Kolokolov I., Lebedev V., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2026 Vol. 113 Article 054117
We theoretically investigate the correlation functions of the phase of a light wave propagating through a
turbulent medium. We use an equation for the logarithm of a wave packet envelope, which includes a secondorder
nonlinear term. Based on this equation, we develop a diagrammatic technique to calculate corrections
to the correlation function obtained in the linear approximation. We ...
Added: May 15, 2026
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Added: May 14, 2026
Гущина В. А., Mendeleev Communications 2025 Vol. 35 No. 2 P. 193–195
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Added: May 14, 2026
Гущина В. А., Physics of Complex Systems, Russia 2026 Vol. 7 No. 1 P. 3–15
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Added: May 14, 2026
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Added: May 13, 2026
Velichkov B., Nikolova-Koleva I., Slavcheva M., Shumen: INCOMA Ltd, 2025.
The RANLP 2025 Student Research Workshop (RANLPStud’2025) is a special track of the established international conference Recent Advances in Natural Language Processing (RANLP’2025).
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Added: May 12, 2026
Stepanyants V., Долгов И. М., Хорошилов Г. С. et al., Труды Института системного программирования РАН 2026 Т. 38 № 3 С. 95–110
Highly automated and connected vehicles are gradually entering the market. Currently, solutions are being proposed that allow these technologies to be used for cooperative driving automation, which can significantly improve traffic safety. Such technologies and their software should be tested to ensure safety before being implemented in real systems. Verification and validation of vehicular control ...
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Tikhonov R., Efendiev M. T., Fedotenkov A. A., 2026 International Russian Smart Industry Conference (SmartIndustryCon) 2026 P. 542–547
High-fidelity simulation environments like CARLA and ROS are essential for connected and automated vehicle research. They allow researchers to verify and validate new software and technology without the time, financial, and safety overheads of real-world testing. However, their operation requires considerable expertise for creating platform-specific scenario configuration files, which complicates the research workflow. This paper ...
Added: May 11, 2026
Bisnovatyi-Kogan G., Kondratyev I., Moiseenko S. G., International Journal of Modern Physics A 2025 Vol. 40 No. 7 Article 2550018
Bright transient objects in different wave bands have been discovered in recent years.
To explain these short (from ms to s), and very powerful events, different models, galactic and
extragalactic, have been considered. One of the popular models is based on the suggestion of
transformation of the magnetized plasma blob, presumably a magnetohydrodynamic (MHD)
shock wave, moving with relativistic ...
Added: May 11, 2026
Торопина О. Д., Бисноватый-Коган Г. С., Moiseenko S. G., Astronomy Reports 2025 Vol. 69 No. Suppl. 1 P. 80–90
The results of MHD simulations of supersonic astrophysical and laboratory jets in an external
poloidal magnetic field (Br,Bz) taking into account the rotation of the matter, are presented. The ejected
matter is collimated by the magnetic field, the degree of collimation and the flow structure depend on the
relation between of the magnetic field induction and the angular ...
Added: May 11, 2026
Los Alamitos: IEEE Computer Society, 2026.
It is a great pleasure for us to welcome you on behalf of the conference committees, to the 11th IEEE International Conference on Smart Cloud (IEEE SmartCloud 2026), we are glad that we can have this international conference in New York city, USA. Now, please allow us to introduce the IEEE SmartCloud 2026 conference. The ...
Added: May 10, 2026
Avdoshin S. M., Pesotskaya E. Y., Информационные технологии 2026 Т. 32 № 4 С. 185–194
With the rapid advancement of artificial intelligence, and deep learning in particular, models have emerged that are capable of delivering highly accurate predictions. However, the internal logic of such models remains difficult to interpret—an issue of critical importance, especially in domains where the correctness of an algorithm directly affects high-stakes decision-making. One promising avenue for ...
Added: May 8, 2026
Avdoshin S. M., Pesotskaya E. Y., Business Informatics 2026 Vol. 20 No. 1 P. 7–28
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complexity and decreasing model transparency, which significantly limits its adoption in critical
domains that require a high level of trust, interpretability, and justification of decisions. Under these
conditions, the field of Explainable Artificial Intelligence (XAI) has gained particular importance as it
focuses on approaches and technologies that ...
Added: May 8, 2026
Varnavsky A., IEEE Access 2026 Vol. 14 P. 37487–37508
Puzzles are an excellent tool for learning computer science and programming, fostering increased interest, engagement, and motivation among students, as well as developing logical, critical, and computational thinking. Among beginner programmers, Parson's Programming Puzzles are quite popular, aimed at mastering the basic syntactic and logical constructs of programming languages. However, as students' skills grow, their ...
Added: May 7, 2026
Ismagilov T., Mukosey A., Smirnov F. et al., International Journal of High Performance Computing Applications 2026 Vol. 40 No. 2 P. 240–253
One of the most important aspects of supercomputer development in the post-Moore era is the interconnect technologies that allow one to unite a multitude of processing elements into a well-synchronized computing system. Novel types of supercomputer interconnect require careful benchmarking and compliance with the requirements of modern hardware trends. GPU-based heterogeneous computing is one of ...
Added: May 7, 2026
Yasnitsky L., Голдобин М. А., Мезенцев А. С., Прикладная математика и вопросы управления 2025 № 2 С. 99–116
Представлен обзор современных методов и основанных на них программных
инструментах, применяемых для математического моделирования серийных производственных процессов с целью снижения брака и повышения качества производимых изделий. Перечисляются группы работ, нацеленных на обнаружение и классификацию дефектов, работ, в которых решаются задачи прогнозирования образования дефектов и определения значимости параметров, работ направленных на поиск
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Added: May 5, 2026
Derkacheva A., Sakirkina M., Kraev G. et al., /. 2026.
Comprehensive data on natural hazards and their consequences are crucial for effective for risk assessment, adaptation planning, and emergency response. However, many countries face challenges with fragmented, inconsistent, and inaccessible data, particularly regarding local-scale events. To address this data gap in Russia, we developed an end-to-end processing pipeline that scrapes news from various online sources, ...
Added: April 28, 2026
Qin X., Deng Y., Shchur L. et al., / Series arXiv "math". 2026. No. 2603.02962.
We perform a Monte Carlo analysis of the Ising model on many three-dimensional lattices. By means of finite-size scaling we obtain the critical points and determine the scaling dimensions. As expected, the critical exponents agree with the three-dimensional Ising universality class for all models. The irrelevant field, as revealed by the correction-to-scaling amplitudes, appears to ...
Added: April 20, 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
Gabdullin N., Androsov I., / Series Computer Science "arxiv.org". 2026.
Label prediction in neural networks (NNs) has O(n) complexity proportional to the number of classes. This holds true for classification using fully connected layers and cosine similarity with some set of class prototypes. In this paper we show that if NN latent space (LS) geometry is known and possesses specific properties, label prediction complexity can ...
Added: April 2, 2026
Sorokin K., Beketov M., Онучин А. et al., / arxiv.org. Серия cs.SI "Social and Information Networks ". 2025.
Community detection in complex networks is a fundamental problem, open to new approaches in various scientific settings. We introduce a novel community detection method, based on Ricci flow on graphs. Our technique iteratively updates edge weights (their metric lengths) according to their (combinatorial) Foster version of Ricci curvature computed from effective resistance distance between the ...
Added: January 15, 2026