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Statistical theory of fluids with a complex electric structure: Application to solutions of soft-core dipolar particles
Fluid Phase Equilibria. 2019. Vol. 490. P. 133–140.
Based on the thermodynamic perturbation theory (TPT) and the random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact with each other through the potentials, presented as the sum of the Coulomb potential and arbitrary soft-core potential. As an application of our formalism, we formulate a general statistical theory of solution of the soft-core dipolar particles. For the latter, we obtain a new analytical relation for the screening function. As a special case, we apply this theory to describing the phase behavior of a solution of the dipolar particles interacting with each other in addition to the electrostatic potential through the repulsive Gaussian potential – Gaussian core dipolar model (GCDM). Using the obtained analytic expression for the total free energy of the GCDM, we obtain the liquid-liquid phase separation with an upper critical point. The developed formalism could be used as a general framework for the coarse-grained description of thermodynamic properties of solutions of macromolecules, such as proteins, betaines, polypeptides, etc.
Inês G., Скороход С. Н., Matteo d. V. et al., Communications in Nonlinear Science and Numerical Simulation 2027 Vol. 164 P. 1–13
The collective dynamics of spiking networks of neurons has been of central interest to both computational
neuroscience and network science. Over the past years, a new generation of neural
population models based on exact reductions (ER) of spiking networks have been developed.
However, most of these efforts have been limited to networks of neurons with simple dynamics
(e.g. the ...
Added: October 29, 2026
Sergey Slavnov, / Series math "arxiv.org". 2026.
A prototypical example of categorial grammars are those based on Lambek calculus, i.e. noncommutative intuitionistic linear logic. However, it has been noted that purely noncommutative operations are often not sufficient for modeling even very simple natural language phenomena. Therefore a number of alternative formalisms are considered in the literature: those using purely ``commutative'' linear logic ...
Added: October 29, 2026
Antonenko D., Skryl’nikova M., Mikolaichuk O. et al., Journal of Molecular Structure 2027 Vol. 1382 No. 1 Article 147918
This study reports the design, synthesis, and comprehensive experimental and computational evaluation of a novel isopropyl 2-((5-((5-phenyl-2H-tetrazol-2-yl)methyl)-1,3,4-oxadiazol-2-yl)thio)acetate. As the first investigation in a planned series, this proof-of-concept study concentrates on a single model compound to validate the virtually unexplored tetrazole–oxadiazole hybrid class as a promising scaffold for anticancer agents. The target compound was synthesized via S-alkylation of ...
Added: October 28, 2026
Nikitiuk B., Lenev D., Pisarev V. et al., Journal of Colloid and Interface Science 2026 Vol. 718 Article 140444
Hypothesis:Accurate determination of interfacial tension values is crucial for many modeling applications in the oil and gas industry. However, many of the presently used empirical and theoretical models show poor prediction accuracy and do not allow for direct consideration of the concentrations of gases and salts dissolved in the system as well as the specific ...
Added: October 28, 2026
Deshchenya V., Nikolay D. Kondratyuk, Sivakova A. et al., Chemical Engineering Sciences 2027 Vol. 337 Article 124616
Accurate prediction of complex formulation viscosity is crucial for the lubricant industry and engineering processes. However, developing generalizable models remains challenging due to the complexity of industrial mixtures and the scarcity of public experimental data, often resulting from corporate proprietary restrictions. This study presents a machine-learning workflow for viscosity estimation from a proprietary pseudonymized dataset, ...
Added: October 28, 2026
Zubov A., Zubov A., Малявко, Я. et al., Computer Physics Communications 2025 Vol. 317 Article 109860
The concept of representative volume (REV, or RVE in material sciences) is the cornerstone of continuum scale models – one needs to get the volume big enough so that it could be represented with an averaged value (scalar, vector or tensorial, etc.). While REV should be established in all larger scale simulations, this is rarely ...
Added: October 28, 2026
Roman Prosvirnin, Suslov A., Aleksei Soldatov et al., Computation 2026 Vol. 14 No. 10 Article 261
Abstract
Safety-aligned language models often encode that a request is harmful yet still comply with it. We turn this gap between internal recognition and observable behavior into an inference-time defense. The proposed activation-steering method uses a multiplicative operator that amplifies the residual-stream component along a harm-recognition direction. Intervention strength scales with the model’s own assessment of ...
Added: October 27, 2026
Aleksei Samarin, Nazarenko A., Nazarenko D. et al., Big Data and Cognitive Computing 2026 Vol. 10 No. 11 P. 1–52
Camera traps are a key tool for non-invasive wildlife monitoring, yet models trained on existing benchmarks often generalize poorly to new regions due to domain shift, class imbalance, and natural variability in illumination, season, and background. We introduce PACTraD, a benchmark of 116,973 annotated camera trap images collected in a protected area of the Baikal ...
Added: October 27, 2026
Budkov Y., Annals of Physics 2026 Vol. 495 No. 3 Article 170796
We study the density-matrix kinetics of a charged test particle in two types of Coulomb environment. For a prescribed Gaussian potential, averaging the random-unitary dynamics leads to a Born–Novikov memory equation; Novikov’s identity is exact, but its closure requires a second-order approximation. An equilibrium quantum bath instead yields a Born–Redfield equation with ordered correlators and ...
Added: October 26, 2026
Alexander S. Rabinowitch, International Journal of Modern Physics A 2026 Vol. 41 No. 30 Article 2650168
In this paper, we study a new class of wave solutions to the SU(2) Yang-Mills equations in the
region outside field sources. They represent a significant addition to the wave solutions obtained
in our previous publications describing non-Abelian transverse progressive waves propagating
in the direction of the Cartesian z-axis. In the new paper, wave solutions to the considered
system ...
Added: October 26, 2026
IEEE, 2026.
Proceedings of the X Scientific School "Dynamics of Complex Networks and their Applications"
(DCNA'2026) contain papers of reports of scientists and specialists in the field of intelligent technologies,
engineering education, research and design of complex networks.
DCNA'2026 was held from 10 to 12 September 2026 in Moscow, Russia, as a part of the International
Forum on Artificial Intelligence and ...
Added: October 26, 2026
D.V. Khomitsky, Lavrukhina E. A., Krasavin D. P. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 22 Article 225414
We study coherent electric manipulation of magnetic field induced localized states at a double kink of a helical edge in a HgTe/CdHgTe quantum well. An in-plane magnetic field opens a gap in the one-dimensional (1D) edge spectrum, while changes in the edge orientation generate localized in-gap states at the kinks. We show that, for suitable ...
Added: October 23, 2026
Novikov A., Polyhedron 2026 Vol. 301 Article 118454
New dichloro-chlorobismuthate supramolecular hybrid, (Me3NH)2{[BiCl5](Cl2)}, has been prepared and characterized by X-ray diffractometry as well as Raman spectroscopy. The self-assembly of 2D dihalogen-halometalate architecture succeeds via Cl⋯Cl halogen bonds (3.066 and 3.543 Å). These features were assessed with DFT calculations and Interaction region indicator analysis. ...
Added: October 23, 2026
Flamarion M. V., Pelinovsky E., Wave Motion 2027 Vol. 148 Article 103867
We consider the interaction of two solitary waves in the modified Benjamin–Bona–Mahony
(mBBM) equation in a regime where a small parameter measures the departure from the classical
modified Korteweg–de Vries (mKdV) equation. A regular perturbation method is used to
analyze the modification of the two-soliton wave field induced by the weak non-integrability of
the mBBM equation. We show that, ...
Added: October 23, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 No. 16 Article 164108
We derive the local pressure tensor generated by the original Rosenfeld fundamental measure theory (FMT) for hard-sphere fluids from an arbitrary infinitesimal deformation. The variation of a finite-distance FMT kernel is written via the line integrals of the local deformation gradient along the straight segment connecting its end points. The resulting symmetric pressure tensor consists ...
Added: October 22, 2026
Nazarov D., Faraonov M., Gritsan N. P. et al., Dalton Transactions 2026 Vol. 55 P. 14394–14408
Two axial anionic Dy complexes with the open form of a photochromic spirooxazine and TBA + or Cp* 2 Co + cations were obtained. Both complexes are a single-ion magnets with a high U eff of 680–750 cm −1 and T b = 6 K. One of them is photoresponsive. ...
Added: October 21, 2026
Novikov A., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 485 No. 1 Article 117796
A series of new coumarin-azine fluorophores based on 1,2,4-triazinyl and pyridinyl substituted derivatives of 7-aminocoumarin was synthesized via a nucleophilic substitution of hydrogen (SNH) reaction followed by an inverse electron-demand Diels–Alder transformation. The primary photophysical properties of 3-triazinyl coumarins and their pyridine analogs was investigated in toluene and acetonitrile solutions. Thus, the emission of the fluorophores in ...
Added: October 20, 2026
Ивченко В. С., Иевлева В. А., Matienko D. et al., Журнал технической физики 2026 № 9 С. 1738–1749
Задача о возбуждении бегущих фонон-поляритонных волн на поверхности полярного кристалла падающей извне световой волной (с частотой, близкой к частоте решеточных колебаний) решена теоретически только для бесконечной открытой поверхности кристалла. В случаях, когда часть поверхности покрыта металлической маской, препятствующей проникновению возбуждающего излучения к атомам среды, и эта маска имеет произвольную форму, общепризнанного решения неоднородной задачи нет. ...
Added: October 20, 2026
Logvenkov S. A., Известия РАН. Механика жидкости и газа 2026 № 3 С. 59–75
The problem of the evolution of cell volume fraction in a spherical aggregate composed of cells,
extracellular matrix, and fluid is considered. The aggregate is surrounded by extracellular matrix. The
problem formulation employs a multiphase model of a biological continuum, previously developed by the
author, consisting of two actively interacting solid phases and a fluid. The propagation of ...
Added: October 20, 2026
Korogod D., Shapeev A., Ivan S. Novikov, 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
Shistko S., Semenchuk A., Bakulin I. et al., Molecular Simulation 2025 Vol. 51 No. 16 P. 1071–1080
This study investigates the equilibrium shapes of liquid-liquid interfaces confined in slit pores with rectangular geometries. We focussed on how the aspect ratio of the simulation box, described by a squeeze parameter k – the inverse simulation box base aspect ratio. This parameter significantly influences the interface shape. By analysing systems with complete non-wetting conditions, we derive ...
Added: November 13, 2025
Towards reproducible wetting studies: Automated contact angle determination by molecular simulations
Semenchuk A., Kondratyuk N., Gerke K. et al., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2025 Vol. 725 No. 2 Article 137586
Accurate determination of contact angles in molecular modeling traditionally requires manual intervention and parameter tuning, which limits reproducibility and efficiency. In this paper, we present PANDA-NN, a fully automated pipeline that determines liquid–liquid–solid contact angles. Our method uses a PointNet++ neural network to classify the shapes of interfacial boundaries between immiscible liquids in a slit ...
Added: August 12, 2025
Анохина Т. С., Игнатенко В. Я., Костюк А. В. et al., Мембраны и мембранные технологии 2020 Т. 10 № 3 С. 153–164
The influence of the nature of the precipitant on the nanofiltration characteristics of cellulose membranes obtained from solutions in 1-ethyl-3-methylimidazolium acetate ([Emim]Ac) or a mixture of this ionic liquid with dimethyl sulfoxide (DMSO) was studied. Precipitation in water led to the formation of the densest cellulose membrane, characterized by low dimethylformamide permeability (PDMF = 0.25 ...
Added: January 29, 2023
Budkov Y., Physical Chemistry Chemical Physics 2020 Vol. 22 P. 14756–14772
In this article, I summarize my theoretical developments in the statistical field theory of salt solutions of zwitterionic and multipolar molecules. Based on the Hubbard-Stratonovich integral transformation, I represent configuration integrals of dilute salt solutions of zwitterionic and multipolar molecules in the form of functional integrals over the space-dependent fluctuating electrostatic potential. In the mean-field ...
Added: June 11, 2020