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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.
Chibisov A., Pugachevskii M., Kuzmenko A. et al., Nanotechnology Reviews 2022 Vol. 11 No. 1 P. 620–624
Cerium oxide nanoparticles have unique catalytic and oxygen storage capacity properties. In this work, the morphology and size of cerium oxide nanoparticles were experimentally and theoretically investigated. For the synthesis of nanoparticles, the laser ablation method was used. The analysis of the size and morphological characteristics of nanoparticles was performed using transmission electron microscopy. Using ...
Added: October 11, 2026
Корзникова Е. А., Babicheva R. I., Davletbakov A. A. et al., JOURNAL OF MATERIALS SCIENCE: MATERIALS IN ENGINEERING 2026 Vol. 21 Article 84
The influence of crack position and its size on short-range ordering (SRO) and high-temperature cyclic deformation behavior of refractory high-entropy alloy (RHEA) HfNbTiZr using bicrystal models has been investigated by combined Monte-Carlo (MC) and molecular dynamics (MD) simulations. It was revealed that the SRO process is affected not only by the crack size, namely the ...
Added: September 24, 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
Nesterova I., Kondratyuk N., Budkov Y. et al., Advances in Colloid and Interface Science 2025 Vol. 346 Article 103623
Room temperature ionic liquids show great promise as electrolytes in various technological applications, such as energy storage or electrotunable lubrication. These applications are particularly intriguing due to the specific behavior of ionic liquids in nanoconfinement. While previous research has been focused on optimizing the required characteristics through the selection of electrolyte properties, the contribution of ...
Added: September 2, 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
Smirnov O. M., Pisarev V., Lenev D. Y., Russian Journal of Physical Chemistry A 2024 Vol. 98 No. 14 P. 3384–3388
Vapor–liquid surface tension is calculated on the evaporation curve of n-nonane in the SAFT-γ Mie model. The calculations are made via molecular dynamics for temperatures in the range of 410 to 505 K. The effect the cutoff radius of the interparticle interaction potential in the model has on the coefficient of surface tension and the ...
Added: June 25, 2025
Darya L. Gurina, Kruchinin S. E., Yury A. Budkov, Electrochimica Acta 2025 Vol. 535 Article 146711
Supercapacitors are becoming increasingly important in energy storage applications due to their high power density, long cycle life, and fast charging capabilities. However, to further enhance supercapacitor performance, a deeper understanding of the electric double layer (EDL) structure at the electrode-electrolyte interface is essential. This molecular dynamics (MD) study explores the structure and electrochemical behavior ...
Added: June 16, 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
Senchikhin I., Urodkova E. K., Minkevich M. M. et al., Biophysical Reviews 2023 Vol. 15 Article 1505
The work is dedicated to the study of the fusion of lipid droplets — organelles consisting of a core of fatty acids, such as triolein, surrounded by a monolayer of phospholipids. In view of the relatively simple implementation and universality of the effect of the lipid composition of the LC membranes on the efficiency of ...
Added: January 21, 2025