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Shear Viscosity of Short-Chain Imidazolium Ionic Liquids from Equilibrium and Nonequilibrium Molecular Dynamics: Atomistic and Coarse-Grained Levels
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 molecular dynamics (NEMD) with the periodic perturbation method. These methods were utilized to calculate the shear viscosity of highly viscous room-temperature ionic liquids (RTILs), specifically 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM][BF4] and 1-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF4]. Additionally, we assessed both all-atom and coarse-grained models for describing the RTILs, as well as examined the impact of various parameters such as barostat, ensemble, acceleration step, length, and number of trajectories on viscosity calculation. Our analysis revealed that the NEMD method provided the most accurate predictions of shear viscosity for short-chain imidazolium ionic liquids. The influence of barostat and ensemble choice was found to be minimal, and reducing the acceleration step in the NEMD method can help decrease simulation time while maintaining accuracy.
Yurova P., Stenina I., Yaroslavtsev A. B., Membranes and Membrane Technologies 2026 Vol. 8 No. 1 P. 1–8
In this work, the effect of applying layers of polyethyleneimines with different molecular weights
(1300 and 25000 Da), polystyrene sulfonic acid or sodium polyacrylate on the surface of the heterogeneous
membrane MK-40 on the selectivity to singly charged ions was investigated. It is shown that the modification
leads to an increase in the selectivity coefficients P(Na+/Ca2+) and P(Li+/Mg2+), ...
Added: September 24, 2026
Kryzhanovskaya N., Makhov I., Dragunova A., St. Petersburg Polytechnical University Journal: Physics and Mathematics 2026 Vol. 19 No. 1.1 P. 98–104
The planar microcavity structure was grown using molecular-beam epitaxy.
Single-mode lasing was observed at a wavelength of 960 nm for pillars with a diameter of
15 μm. At 300 K, the lasing threshold was approximately 30 mW. Increasing the pump
power to 2.7 times the threshold power resulted in a mode energy shift of approximately
1 meV. This shift ...
Added: September 23, 2026
Andreeva S., Gavrilov A. A., Dzhikirba K. R. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 Article 134515
We examine plasma excitations with linear dispersion in a system of superconducting electrons in thin
NbN disks. Using frequency-domain terahertz spectroscopy, we study the evolution of plasmons up to critical
temperature Tc. The observed excitations tend to shift to the lower frequencies while temperature is increasing
and the spectral features vanish at T > Tc. We study the ...
Added: September 23, 2026
Образцова А. А., Ivanov K., Moiseev E. et al., Journal of Physics D: Applied Physics 2026 Vol. 59 No. 30 P. 305103
We demonstrate a thermo-optically tunable microlaser based on an InGaAs/GaAs quantum-dot (QD) active region employing a deformed limaçon-shaped cavity. The asymmetric geometry effectively lifts the degeneracy of high-Q whispering-gallery modes, enabling single-mode lasing. A side-mode suppression ratio exceeds 25 dB over a wide current range. Under continuous-wave electrical pumping, the device achieves a peak output power ...
Added: September 23, 2026
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 12 Article 124105
Exact theories of electrolyte structure must satisfy the nonlocal constraints imposed by electrostatic screening, yet these constraints are most commonly formulated only for homogeneous bulk systems and at the level of two-point correlations. Here, we develop a unified field-theoretic framework that extends them to general inhomogeneous ionic fluids and nonlinear charge correlations. Using a standard ...
Added: September 22, 2026
Боровицкая И. В., Пименов В. Н., Коршунов С. Н. et al., Перспективные материалы 2026 № 10 С. 37–54
Проведено сравнение, обобщение и систематизация механизмов эрозии и разрушения
поверхности малоактивируемых материалов, перспективных для использования в
качестве материалов вакуумной камеры термоядерных реакторов: ванадия, его сплава
V – 10 Ti – 6 Cr – 0,05 Zr – 0,1 Si и вольфрама при последовательном воздействии на
них ионных и тепловых потоков. Тепловые потоки имитировали с помощью мощного
импульсного лазерного излучения (ЛИ), создаваемого ...
Added: September 22, 2026
Iontsev M.A., Mukhin S. I., Fistul M. V., Physical Review B: Condensed Matter and Materials Physics 2016 Vol. 94 No. 17 P. 174–510
We report a theoretical study of the ac response of superconducting quantum metamaterials (SQMs), i.e., an array of qubits (two-level systems) embedded in a low-dissipative resonator. By making use of a particular example of a SQM, namely the array of charge qubits capacitively coupled to the resonator, we obtain a second-order phase transition between an ...
Added: September 22, 2026
Shilov A. L., Elesin L., Kravtsov M. et al., Nature Communications 2026 Vol. 17 No. 1 Article 9734
Identifying the microscopic processes limiting conductivity is essential for understanding correlated quantum materials. In twisted bilayer graphene, metallic resistivity follows ρ ~ Tα with widely varying α, fueling competing interpretations from phonon-limited transport and umklapp scattering to strange metallicity and heavy-fermion renormalization. Here, we use terahertz excitation to selectively heat electrons while keeping the lattice cold, separating ...
Added: September 20, 2026
sobov P., Yakushev I., Shestakov A. et al., Organometallics 2025 Vol. 44 No. 24 P. 2873–2881
Interaction of {Cryptand(K+)}(C60•–) with CpCo(CO)2 yields the air-sensitive crystalline salt {Cryptand(K+)}{CpCo(CO)-η2-C60•–} (1), in which C60•– replaces carbonyl group in CpCo(CO)2. Two Co–C bonds of 2.028(9) and 2.057(8)Å are formed. The magnetic moment of 1 is 1.72 μB, indicating a doublet S = 1/2 spin state of {CpCo(CO)-η2-C60•–} at 300 K. The compound shows a broad ...
Added: September 20, 2026
Ibrahim A., Derkach D., Kaledin M. et al., Computer Physics Communications 2026 Vol. 329 Article 110407
We present RLABC (Reinforcement Learning for Accelerator Beamline Control), an open-source Python framework that automatically transforms standard Elegant beamline configurations into reinforcement learning environments. RLABC integrates with the widely-used Elegant beam dynamics simulation code via SDDS-based interfaces, enabling researchers to apply modern RL algorithms to beamline optimization with minimal RL-specific development. Validation on a test ...
Added: September 20, 2026
Копьев А., JETP Letters 2026 Vol. 123 No. 5 P. 310–316
The incompressible three-dimensional Euler equations develop very thin pancake-like regions of exponen tially increasing vorticity. The characteristic thickness of such regions decreases exponentially with time, while the other two dimensions do not change considerably, making the flow near each pancake strongly anisotropic. The pancakes emerge in increasing number with time, which may enhance the anisotropy ...
Added: September 18, 2026
Захаров А. В., Düven H., Capar M. I., Physics Letters A 2026 No. 576 Article 131388
Molecular dynamics simulations were carried out to study the structural properties of nematic pentyl
cyanobiphenyl (5CB) and pentyloxy cyanobiphenyl (5OCB) liquid crystals (LCs) doped with gold nanoparti
cles (GNPs) of different numbers, shapes and sizes. The spherical GNPs of two different radii and rod-like have
been doped in 5CB and 5OCB cyanobiphenyl liquid crystals. In order to describe ...
Added: September 17, 2026
Andreev D. V., Kornev S. A., Bondarenko G.G. et al., Inorganic Materials: Applied Research 2026 Vol. 17 No. 5 P. 1226–1230
Comparative studies are carried out to investigate high-field charge degradation effects in the gate
dielectric of metal—insulator—semiconductor (MIS) structures with aluminum and polysilicon gates.
Charging phenomena in MIS structures are explored using high-field electron injection into the dielectric
under conditions of gradually increasing voltage current density, with periodic short-term switching to a measurement
mode at a constant low injection ...
Added: September 15, 2026
Poddiakov A., / Series Social Science Research Network "Social Science Research Network". 2026. No. 7437658.
Clarity of knowledge and reasoning is necessary in many cases. Yet vagueness in scientific thinking related to surprise, curiosity, "ability to engage with not-knowing" (de Freitas) and abductive reasoning is also a crucially important source of scientific creativity which supplements combinatorial logic when dealing with the already known. Starting from studies by C. S. Peirce ...
Added: September 15, 2026
D.L. Gurina, Fashchevsky K. A., Oparin R. D. et al., Surfaces and Interfaces 2026 Vol. 98 Article 110545
In this work, we combine experimental characterization and molecular dynamics (MD) simulations to elucidate the molecular mechanisms governing the impregnation of mefenamic acid (MFA) into nanocrystalline cellulose (NCC) aerogels. NCC aerogels were impregnated with MFA in scCO2, and low-temperature nitrogen adsorption revealed a concentration-dependent decrease in surface area, pore volume, and pore size, with an ...
Added: September 8, 2026
Khnkoian G., Galigerov V., Grishichkin Y. et al., , in: Parallel Computational Technologies, 19th International Conference, PCT 2025, Moscow, Russia, April 8–10, 2025, Revised Selected Papers. (CCIS, volume 2891)Vol. 2891.: Springer, 2026. 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 ...
Added: May 19, 2026
Gurina D., Fashchevsky K. A., Budkov Y. et al., Journal of Molecular Liquids 2026 Vol. 448 Article 129401
Classical and ab initio molecular dynamics (MD) simulations were employed to investigate the solvation and sorption behavior of mefenamic acid (MFA) molecules in supercritical CO2 (scCO2) and scCO2/cellobiose systems. Using classical MD with alchemical transformation, the Gibbs free energy of solvation (ΔGsolv) for four stable MFA conformers in scCO2 was calculated along the isochores ρ = 1.1ρc and ρ = 1.69ρc over a temperature range ...
Added: February 25, 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
Ekaterina G. Odintsova, Darya L. Gurina, Yury A. Budkov, Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 736 Article 139693
The behavior of water under nanoscale confinement is crucial for numerous technologies; yet predicting its
properties remains challenging due to the complex interplay of pore geometry and surface chemistry. While the
influence of general hydrophilicity is recognized, the specific role of the flexibility of surface functional groups - a
key molecular-scale feature - has remained underexplored. To address ...
Added: January 24, 2026
Gurina D., Budkov Y., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 733 Article 139276
Molecular dynamics (MD) simulations were employed to investigate the solubilization of gallic acid (GA) and quercetin (QCTN) in water reverse micelles (RMs) stabilized by sodium bis(2-ethylhexyl) sulfosuccinate (AOT) in isooctane, carbon tetrachloride (CCl4), and supercritical carbon dioxide (scCO2). The results revealed distinct solvent-dependent RM morphologies: ellipsoidal and near-spherical in isooctane, near-spherical in CCl4, and elongated, ...
Added: December 17, 2025
Grechishnikova A., 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
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
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