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Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study
Materials. 2023. Vol. 16. No. 14. Article 5026.
The nitrite admixtures in cement and concrete are used as corrosion inhibitors for steel reinforcement and also as anti-freezing agents. The characterization of the protective properties should account for the decrease in the concentration of free NO2− ions in the pores of cement concretes due to their adsorption. Here we applied the classical molecular dynamics computer simulation approach to quantitatively study the molecular scale mechanisms of nitrite adsorption from NaNO2 aqueous solution on a portlandite surface. We used a new parameterization to model the hydrated NO2− ions in combination with the recently upgraded ClayFF force field (ClayFF-MOH) for the structure of portlandite. The new NO2− parameterization makes it possible to reproduce the properties of hydrated NO2− ions in good agreement with experimental data. In addition, the ClayFF-MOH model improves the description of the portlandite structure by explicitly taking into account the bending of Ca-O-H angles in the crystal and on its surface. The simulations showed that despite the formation of a well-structured water layer on the portlandite (001) crystal surface, NO2− ions can be strongly adsorbed. The nitrite adsorption is primarily due to the formation of hydrogen bonds between the structural hydroxyls on the portlandite surface and both the nitrogen and oxygen atoms of the NO2− ions. Due to that, the ions do not form surface adsorption complexes with a single well-defined structure but can assume various local coordinations. However, in all cases, the adsorbed ions did not show significant surface diffusional mobility. Moreover, we demonstrated that the nitrite ions can be adsorbed both near the previously-adsorbed hydrated Na+ ions as surface ion pairs, but also separately from the cations.
Publication based on the results of:
Dmitry Vasilyev, Gorev V., Ikhsanov R. et al., Journal of Materials Science 2026 No. 61 P. 25452–25470
The orthorhombic phase of 𝛼-Mo2 C is a key component in electrocatalytic applications, as Mo2C-based catalysts can exhibit catalytic performance comparable to or exceeding that of noble metals. Despite its technological relevance, theoretical understanding of the anisotropy in the thermal expansion and related thermoelastic properties of 𝛼-Mo2 C remains limited. In this work, first-principles calculations ...
Added: July 23, 2026
Borovitskaya I. V., Pimenov V. N., Korshunov S. N. et al., Physics of Atomic Nuclei 2026 Vol. 89 No. 1 P. S48–S55
The effect of high-power pulsed laser radiation (LR) generated in the GOS 1001 setup in the
Q-modulated mode (with a flux power density q equal to 1 × 1014 W/m2, pulse duration t = 50 ns, and the
number of pulses N from 1 to 8 in vacuum) on the structure and microhardness of the surface of ...
Added: July 22, 2026
Korogod D., Shapeev A., Novikov I., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
Sozykin K., Rybin N., Chertkov A. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 113 No. 22 Article 224111
The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce a framework that overcomes this limitation by exploiting the low-rank structure of potential energy surfaces through tensor train (TT) decomposition. Our ...
Added: July 22, 2026
Loubenets E. R., / Series arxiv.org "quant-ph". 2026. No. 2607.18050.
In many quantum applications it is important to know whether or not a Bell nonlocal two-qudit state exhibits its nonlocality under correlation scenarios with some given numbers S1,S2≥1 of generalized quantum measurements at two sites. In the present article, we find analytically a new general locality condition sufficient for a nonseparable Werner state with a ...
Added: July 21, 2026
Parfenyev V., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2026 Vol. 114 No. 1 Article 015104
Zermelo's navigation problem seeks the trajectory of minimal travel time between two points in a fluid flow. We address this problem for an agent -- such as a floating drone or active particle -- that is advected by a two-dimensional flow, self-propels at a fixed speed smaller than or comparable to the characteristic flow velocity, ...
Added: July 17, 2026
Prokofev V., Zabrodin A., Proceedings of the Steklov Institute of Mathematics 2020 Vol. 309 P. 225–239
We consider solutions of the matrix Kadomtsev-Petviashvili (KP) hierarchy that are trigonometric functions of the first hierarchical time t1 = x and establish the correspondence with the spin generalization of the trigonometric Calogero-Moser system at the level of hierarchies. Namely, the evolution of poles xi and matrix residues at the poles aαibβi of the solutions with respect to the kth hierarchical time of the ...
Added: July 14, 2026
Prokofev V., Zabrodin A., Theoretical and Mathematical Physics 2021 Vol. 208 P. 1093–115
We consider solutions of the 2D Toda lattice hierarchy which are elliptic functions of the zeroth time t_0=x. It is known that their poles as functions of t_1 move as particles of the elliptic Ruijsenaars-Schneider model. The goal of this paper is to extend this correspondence to the level of hierarchies. We show that the ...
Added: July 14, 2026
Ruderman M. S., N. S. Petrukhin, Monthly Notices of the Royal Astronomical Society 2026 Vol. 549 No. 4 Article stag783
For the first time we study kink oscillations of braided coronal magnetic loops. We use the simplest model of a braided loop that consists just of two identical curved magnetic tubes. It is assumed that the plasma density is constant inside the tubes, and also in the surrounding plasma. To describe the kink oscillations we ...
Added: July 12, 2026
V.I. Voitovich, I.S. Makhov, Andryushkin V. V. et al., Journal of Luminescence 2026 Vol. 295 Article 121936
We report on a comparative study of the optical and structural properties of short-period superlattices (SPSLs) based on digital ternary InGaAs/InAlAs alloys and their counterparts with quaternary InGaAlAs barriers, both grown on InP substrates and emitting in the 1.3 μm wavelength range. The heterostructures were grown by molecular beam epitaxy and analyzed using photoluminescence spectroscopy ...
Added: July 8, 2026
Babichev A., Bobrov M., Vasil'ev A. et al., Applied Physics Letters 2026 Vol. 128 Article 241102
High-quality planar cavities with low-absorption mirrors based on Al0.2Ga0.8As/Al0.9Ga0.1As layers demonstrate continuous wave lasing at a wavelength of 956 nm. At 300 K, the threshold power density and the quality-factor at the threshold are 4.2 kW/cm2 and 6800. Increasing the pump level above two thresholds results in an enlargement in the quality-factor to at least 19 ...
Added: July 8, 2026
Pilé I., Deng Y., Shchur L., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 1 Article 014101
We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Swendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for models in different universality classes: Ising model, Potts model with three components, and four-state Potts model. The overlap of two ...
Added: July 6, 2026
МФТИ, 2025.
абота редакции научного журнала «Труды Московского физико-технического института» (кратко «Труды МФТИ»), редакционной коллегии и редакционного совета осуществляется в соответствии с Положением, утвержденным ректором института. В состав редакционной коллегии входят руководители института, факультетов, институтских и факультетских кафедр. Главный редактор журнала —президент МФТИ, член-корр. РАН Кудрявцев Н.Н.
Журнал «Труды МФТИ» входит в базу данных РИНЦ (Российский Индекс Научного Цитирования) и доступен в электронной ...
Added: July 4, 2026
Bobkov G. A., Bobkov G. A., Bobkova I. V. et al., Journal of Superconductivity and Novel Magnetism 2025 Vol. 38 Article 239
In recent years, a number of studies have predicted the emergence of a nontrivial proximity effect in superconductor/antiferromagnet (S/AF) heterostructures. This effect is of considerable interest for the efficient integration of antiferromagnetic materials into the fields of superconducting spintronics and electronics. A key element of this proximity effect is the Néel triplet correlations, initially predicted ...
Added: July 2, 2026
Bakurskiy S. V., Skryabina O. V., Ruzhickiy V. I. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 113 P. 134509-1–134509-10
The miniaturization of superconducting electronics demands precise control over quasiparticle dynamics at the nanoscale. Understanding and controlling quasiparticle dynamics is essential for advancing superconducting electronics, particularly as device dimensions approach the nanoscale. Here we present direct experimental evidence for the quasiparticle-to-supercurrent conversion in planar SN-N-NS Josephson nanobridges with submicron electrodes. By employing a versatile measurement ...
Added: July 2, 2026
Polevoy K. B., Bakurskiy S. V., Ruzhickiy V. I. et al., Physical Review Applied 2026 Vol. 25 P. 024030-1–024030-12
We present a comprehensive study of planar Nb-Al-Nb Josephson junctions with submicrometer dimen sions (L ≈ 100 nm, active area of approximately 5 × 104 nm2), where the intrinsic superconductivity of the aluminum weak link plays a crucial role in enhancing device performance. Through a combi nation of theoretical modeling and experimental characterization, we demonstrate ...
Added: July 2, 2026
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
V.D. Nikonov, Nikitin S. S., Patrakeev M. V., Ionics 2025 Vol. 31 No. 1 P. 675–687
Modification of perovskite-type oxides is an effective way to develop functional materials with advanced properties. The effects of cerium introduction into the A sublattice of La0.5Sr0.5FeO3−δ and variation of La:Sr ratio on the defect structure and charge transfer characteristics were studied in this work. The LaxSr0.85−xCe0.15FeO3−δ oxides were found to be single-phase with cubic (x = 0.1) and orthorhombic ...
Added: June 26, 2026
Polkin A., Skvortsov M., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 113 No. 17 Article 174516
We develop a full microscopic theory for the optical conductivity 𝜎(𝜔) of a dirty current-carrying superconductor. Within the Keldysh sigma model formalism, we obtain the general analytical expression for 𝜎(𝜔), applicable for arbitrary frequency 𝜔, temperature 𝑇, and dc supercurrent 𝐼. In addition to altering the usual Mattis-Bardeen conductivity 𝜎1(𝜔), a finite supercurrent introduces two new contributions: 𝜎qp2(𝜔) from quasiparticle redistribution and 𝜎SH2(𝜔) from the amplitude ...
Added: June 25, 2026
Nikitiuk B., Nikolay Kondratyuk, Pisarev V., Journal of Molecular Liquids 2025 Vol. 440 Article 128894
Understanding how liquids transition into glassy states under varying thermodynamic conditions remains a fundamental challenge in condensed matter physics. While temperature-driven vitrification has been extensively studied, the effects of high pressure on glass formation are comparatively underexplored -- particularly in molecular liquids. In this work, we employ molecular dynamics simulations to investigate the behaviour of ...
Added: November 12, 2025
Lenev D. Y., Zakharov S. A., V. V. Pisarev, Russian Journal of Physical Chemistry A 2024 Vol. 98 No. 12 P. 2816–2822
Molecular dynamics is used to calculate the vapor–liquid equilibrium and liquid–vapor surface
tension for a methane–ethane system. Good agreement of the parachor value for ethane between the molecular
model and experimental data is shown for the 203–253 K range of temperatures and pressures up to
60 atm. The dependence of the surface tension of the mixture on pressure ...
Added: November 15, 2024
Полянский А. А., Efremov R., Биологические мембраны 2024 Т. 41 № 4 С. 403–421
The paper overviews the results of computational studies of the molecular mechanisms underlying
the adaptation of model cell membranes taking place during their interaction with proteins and peptides. We
discuss changes in the structural and dynamic parameters of the water–lipid environment, the hydrophobic/
hydrophilic organization of the lipid bilayer surface (the so-called “mosaicity”), etc. Taken together,
these effects are ...
Added: September 19, 2024
Pavlova T., Shevlyuga V. M., Journal of Chemical Physics 2024 Vol. 160 No. 5 Article 054701
For the most precise incorporation of single impurities in silicon, which is utilized to create quantum devices, a monolayer of adatoms on the Si(100) surface and a dopant-containing molecule are used. Here we studied the interaction of a phosphorus tribromide with a chlorine monolayer with mono- and bivacancies in a scanning tunneling microscope (STM) at ...
Added: July 2, 2024