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Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients
Journal of Molecular Liquids. 2022. Vol. 367. Article 120456.
In this work, we study the applicability of the equilibrium molecular dynamics methods for the prediction of both static and dynamic properties of sucrose aqueous solution for various concentrations and temperatures.
The OPLS-AA force field with 1.14*CM1A charge corrections is used to describe the interactions in the model.
We analyze the prediction power of the model against the experimental data and simulation results, obtained previously in CHARMM, OPLS-AA, GLYCAM06 and their modifications.
The glycosidic linkage conformations of sucrose in solution are found.
Their independence from the sugar concentration and the appearance of the conformation region at temperatures from 283 K to 308 K are observed.
Sucrose solution densities are calculated for different sugar concentrations and temperatures.
The obtained viscosities and sucrose diffusion coefficients match the experimental data at low sucrose concentrations, and diverge within 45% from the real values as the concentration increases.
The change of boundary condition in Stokes-Einstein formula is observed with an increase of the sucrose concentration above 40%.
Kornbleuth M., Opher M., Drake J. F. et al., Astrophysical Journal 2026 Vol. 1004 No. 1 P. 1–18
The shape of the heliosphere, regarded as comet-like since the 1960s, has recently been the subject of intense debate in the last decade. There is disagreement as to whether the heliospheric tail extends to ∼10,000 au in a comet-like shape or if it is short (∼400 au) with a split. Energetic neutral atom (ENA) maps from ...
Added: June 3, 2026
Карцев А. И., Nishant T., Saswata G. et al., Journal of Materials Chemistry C 2026 Article -
Overheating remains a critical limitation in high-performance electronic and computing systems,
necessitating the development of efficient thermal management fluids. In this work, a magnetically
responsive hybrid ferrofluid was developed by incorporating two-dimensional hexagonal boron nitride
(2D-hBN) nanosheets into a Mn–Zn–ferrite-based ferrofluid. The hybrid system retains magnetic
responsiveness while leveraging the high in-plane thermal conductivity and chemical stability of 2D-hBN
nanosheets. ...
Added: June 2, 2026
Fortuna A. S., A.I. Kartsev, Gorshenkov M. V. et al., Journal of Alloys and Compounds 2026 Vol. 1070 Article 188711
The τ-phase in Mn-Al-Ga alloys is a promising candidate for rare-earth-free permanent magnets. This study re-veals that the τ(γ₂)-phase in rapidly quenched Mn55Al36Ga9 ribbons contains a high density of dislocations, which
form antiphase boundaries (APBs). Using transmission electron microscopy and density functional theory, we
demonstrate that Mn atoms at these APBs couple antiferromagnetically. This antiferromagnetic interaction is
identified ...
Added: June 2, 2026
Dikhtievskaya K., Argunov E., Карцев А. И. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 4999–5004
In this study we revealed the effect of scandium doping on the electronic and superconducting properties of the MgB2 compound. Calculations demonstrate that Sc substitutes for Mg atoms, acting as an electron donor. Mg substitution diminishes the density of states in the σ-band and attenuates the electron–phonon coupling, thereby elucidating the reduction in critical temperature. Simultaneously, ...
Added: June 2, 2026
Duran E. ., Pulgar A., Izquierdo R. et al., Physica Status Solidi (A) Applications and Materials 2026 Vol. 223 No. 7 Article e202500942
Ceramic superconductors exhibit remarkable properties, including zero electrical resistance and potent magnetic behavior, operating at temperatures as high as the boiling points of liquid nitrogen (77 K) and liquid hydrogen (20 K). These characteristics position them as key enablers for sustainable technologies spanning electric propulsion, lossless energy transmission, advanced medical imaging, and quantum computation. This review presents ...
Added: June 1, 2026
Borisov V., Danilov V., Электросвязь 2025 № 12 С. 73–84
Представлены результаты математического моделирования процесса полевой эмиссии из катода малых размеров – одного из основных физических процессов, обеспечивающих работы многих электронных устройств, в частности FED-дисплеев (устройства, работающие на принципе полевой эмиссии), кантилеверов и т.д. Дается краткий обзор текущих результатов в области исследования, обосновывается актуальность задачи, приводятся примеры наиболее вероятного использования результатов решения задачи. Обсуждаются физические ...
Added: May 29, 2026
Arutyunov K., JIANG1 Q., FANG J. et al., Science China Information Sciences 2026 Vol. 69 No. 6 P. 1–11
Resonators based on nanoelectromechanical systems (NEMS) using two-dimensional (2D) materials with high-quality factors and excellent electrical control are critical for tunable coherent phonon dynamics, resonant sensors and wireless communications. However, their performance is fundamentally limited by the lack of a unified framework governing energy dissipation mechanisms and their electrical tunability. Here, we synergistically modulate both ...
Added: May 28, 2026
Elesin L., Shilov A., Jana S. et al., Advanced Functional Materials 2026 P. 1–10
Thermoelectric materials, long explored for energy harvesting and thermal sensing, convert heat directly into electrical signals. Extending their application to the terahertz (THz) frequency range opens opportunities for low-noise, bias-free THz detection, yet conventional thermoelectrics lack the sensitivity required for practical devices. Thermoelectric coefficients can be strongly enhanced near van Hove singularities (VHS), though these ...
Added: May 28, 2026
Degtyarev A., Bakhurin S., Yudin N., DSPA 2026 P. 1–6
This paper investigates one possible solution to the problem of self-interference cancellation (SIC) arising in the design of in-band full-duplex (IBFD) communication systems. Self-interference cancellation is performed in the digital domain using multilayer nonlinear models adapted via gradient-based optimization. The presence of local minima and saddle points during the adaptation of multilayer models limits the ...
Added: May 26, 2026
Qian X., Deng Y., Lev N. Shchur et al., Physica A: Statistical Mechanics and its Applications 2026 Vol. 696 Article 131679
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: May 24, 2026
Melentiev P. N., Калмыков А. С., Гритченко А. С. et al., Успехи физических наук 2024 Т. 194 № 11 С. 1130–1145
Представлен краткий обзор достигнутого уровня оптических методов детектирования единичных молекул в биомедицинских приложениях. Показано, что регистрация флуоресценции единичных молекул красителей, ковалентно связанных с антителами (биомолекулами), совместно с использованием современных методов нанофотоники может быть применена для решения различных задач в биологии и медицине: визуализации биомолекул, токсинов, вирусных частиц, определения ультранизких концентраций аналитов напрямую во взятой пробе, ...
Added: May 21, 2026
Antsiferov P.S., Stepanov L.V., Matiukhin N. D., Review of Scientific Instruments 2025 Vol. 96 No. 12 Article 123506
The article presents the discharge plasma based source of extreme ultraviolet (EUV) radiation. The discharge circuit has been driven by means of stripe line storage with working voltage 10.5 kV. The main feature of the proposed source is that plasma electrons acquire the energy, necessary for the production of multiply charged ions with ionization potentials ...
Added: May 20, 2026
Анциферов П. С., Степанов Л. В., Матюхин Н. Д., Оптика и спектроскопия 2026 Т. 134 № 2 С. 214–218
Сообщено о разработке системы регистрации спектров на ПЗС-линейке для уникального ВУФ спектрометра, построенного на основе сферической дифракционной решетки с радиусом 6.65 m. Была использована линейка HAMAMATSU S11156-2048-02, которая устанавливалась по касательной к окружности Роуланда с возможностью механического перемещения для сканирования спектра. Были получены спектрограммы в диапазоне длин волн 2130-2270 Angstrem. Описана методика сшивки регистрируемых спектральных ...
Added: May 20, 2026
Shipilov F., Barnyakov A., Ivanov A. et al., / Series Physics "arxiv.org". 2026.
A fast simulation of the detector response is a vital task in high-energy physics (HEP). Traditional Monte-Carlo methods form the backbone of modern particle physics simulation software but are computationally expensive. We present a machine-learning-based approach to fast simulation of the Focusing Aerogel Ring Imaging Cherenkov (FARICH) detector response. Given a particle track and momentum, ...
Added: May 19, 2026
Malinovsky A. M., S. V. Pilipenko, Mikhalchenko A. O. et al., Astronomy Reports 2026 Vol. 70 No. 1 P. 1–6
Radiation from rotational transitions of CO molecules in distant galaxies creates a chaotic background with an intensity reaching 1000 Jy/sr at a wavelength of approximately 1 mm. This background will pose a serious problem, when measuring spectral distortions of the cosmic microwave background, in particular, the mu-distortion, which presumably has an intensity of less than ...
Added: May 19, 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
Гречишникова А. А., Трофимчук Е. С., Егоров А. А. et al., Перспективные материалы 2025 № 11 С. 17–28
Composite gels based on polyvinylpyrrolidone (PVP) and alginate (Alg) with carbonate hydroxyapatite (CHA) were obtained. Their kinematic and dynamic viscosities were measured. It has been shown that the introduction of CHA in an amount of up to 40 % by weight of polymers leads to a decrease in kinematic viscosity, and the introduction of 50 ...
Added: November 26, 2025
Сысоэв, Э., Bashirov I., Sychov M. et al., ACS Applied Materials & Interfaces 2025 Vol. 17 No. 22 P. 33108 – 33120
Added: November 12, 2025
Aliper E. T., Efremov R., Biochimica et Biophysica Acta - Biomembranes 2025 Vol. 1867 No. 8 Article 184445
The coronavirus spike protein, the key entity effectuating membrane fusion, cannot exist without membraneactive
fragments. In addition to fusion peptides, among such domains are HR1 and HR2. Crucial to the spike’s
refolding and membrane fusion, they are believed to both interact with each other and bind to the membranes
that are merged. To elucidate HR2’s precise role in ...
Added: October 12, 2025
Fominykh N., Stegailov V., Journal of Chemical Physics 2025 Vol. 163 No. 11 Article 114704
First-principles modeling of exciton dynamics coupled with lattice vibrations is important for understanding exciton mobility, which is crucial for various applications. In order to shed light on such coupled exciton–lattice dynamics, in this paper, we use a restricted open-shell Kohn–Sham approach, which is a computationally efficient method for electronic structure calculations in the lowest excited ...
Added: September 16, 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
Yury A. Budkov, Nikolai N. Kalikin, Petr E. Brandyshev, Journal of Chemical Physics 2025 Vol. 163 No. 2 Article 024502
Accurately describing liquids and their mixtures beyond equilibrium remains a significant challenge in modern chemical physics and physical chemistry, especially regarding the calculation of transport properties in liquid-phase systems. This paper introduces a phenomenological nonequilibrium theory specifically designed for multicomponent liquid-phase solutions. Our field-theoretical framework, rooted in nonequilibrium statistical mechanics, incorporates quasi-stationary concentration fluctuations that ...
Added: July 8, 2025
Gliaudelis G., Lukyanchuk V., Chtchelkatchev N. et al., Journal of Chemical Physics 2025 Vol. 162 No. 2 Article 024504
The properties of the hydrogen fluid at high pressures are still of interest to the scientific community. The experimentally unreachable dynamical properties could provide new insights into this field. In 2020 [Cheng et al., Nature 585, 217–220 (2020)], the machine-learned approach allows the calculation of the self-diffusion coefficient in the warm dense hydrogen with higher ...
Added: May 13, 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