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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.
Mazur D., Brandyshev P., Doronin S. V. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 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 ...
Added: August 18, 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
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., 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
Novikov A., New Journal of Chemistry 2026 Vol. 50 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Ali S., Bocharnikov V., Ratnikov F. et al., Sensors 2026 Vol. 26 No. 16 Article 5024
Large distributed sensor arrays require repeated recalibration as radiation damage, material aging, gain variation, and readout drift alter channel responses. We studied a high-granularity calorimeter as a large sensor array and addressed unsupervised recalibration from two unpaired datasets: a nominal reference response and an aged response with attenuated cell-wise signals. Aging was modeled by a ...
Added: August 11, 2026
Ponomarev A., Aleksandrov N., Journal of Physics D: Applied Physics 2026 Vol. 59 No. 31 Article 315205
Electron attachment and detachment in H2O:O2 and H2O:air mixtures are theoretically studied at moderate (40–100 Td) reduced electric fields. It is shown that there are two synergistic mechanisms of ultra-rapid electron detachment from negative ions in these mixtures, whereas these detachment channels are absent in pure gases. Effective attachment coefficient calculated with consideration for fast ion–molecule ...
Added: August 6, 2026
Khrapai V., Tikhonov E., Nature Physics 2026 P. 1–2
Feng et al.1 presented transport measurements of three-terminal normal–superconductor–normal devices based on topological insulator nanowires. They measured the full differential conductance matrix, defined as Gij = ∂Ii /∂Vj , beyond the linear response regime as a function of various control parameters. Here i, j∈ [1, 2] denote normal terminals biased by the voltages V1 and ...
Added: August 5, 2026
G. G. Bondarenko, Kristya V. I., Savichkin D. O. et al., Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques 2026 Vol. 20 No. 2 P. 417–423
A model of a glow gas discharge in a mixture of argon and mercury vapor is formulated in the presence
of a thin insulating film on the cathode surface. Dependences of the discharge characteristics on the
mixture temperature are calculated in the range of its variation, in which a noticeable contribution to ionization
of the working gas is ...
Added: August 1, 2026
Касимов Р. Х., Аржанов А. И., Седых К. О. et al., Оптический журнал 2026 Т. 93 № 1 С. 80–86
Предмет исследования. Использование метода капельного нанесения для изготовления источника одиночных фотонов. Цель работы. Разработка технологического процесса изготовления источника одиночных фотонов на коллоидных квантовых точках для использования их в фотон- ных интегральных схемах. Метод. На первом этапе в программе ANSYS Lumerical рассчитыва- ются период и фактор заполнения фокусирующих элементов связи на длинах волн 545 и 600 ...
Added: July 31, 2026
Nevzorov A., Golikov A., Gneushev D. et al., JETP Letters 2026 Vol. 123 No. 3 P. 147–151
This paper demonstrates a special stochastic operation mode of a photonic element with a thin GeTe film deposited at a silicon nitride waveguide. As opposed to traditional deterministic switching between stable states, it has been shown that identical pump laser pulses cause a stochastic change in the transmission coefficient. The discovered effect opens up new ...
Added: July 31, 2026
Dual-mode infrared detection via photovoltaic and barrier pyroelectric effects in PbTe p–n junctions
Jarashneli A., Danil Kobtsev, Upcher A. et al., Journal of Applied Physics 2026 Vol. 140 No. 2 Article 024501
In the work, two effects appeared in PbTe p–n junctions under mid-wavelength infrared (2 − 5 μm) and long-wavelength infrared irradiation (≈10.6 μm). The first effect was created by the optical absorption of lR-photons in PbTe and caused by its photovoltage effect. The second novel effect is related to the heating process and the formation ...
Added: July 31, 2026
Nikolaev G. A., Orlov O. V., Andreeva S. et al., Physical Review Applied 2026 Vol. 26 Article 014099
We report the electrical detection of the spin resonance with temporal resolution in a two-dimensional electron system. Spin resonance was excited by pulses of subterahertz radiation characterized by relatively short rise and fall times on the order of 10 ns and was observed as a resonant peak in the high-frequency conductivity of the two-dimensional channel. The ...
Added: July 31, 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