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Macroscopic forces in inhomogeneous polyelectrolyte solutions
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 2023. Vol. 107. No. 2. Article 024503.
Budkov Y., Kalikin N.
In this paper, we present a self-consistent field theory of macroscopic forces in spatially inhomogeneous flexible chain polyelectrolyte solutions. We derive an analytical expression for a stress tensor which consists of three terms: isotropic hydrostatic stress, electrostatic (Maxwell) stress, and stress rising from conformational entropy of polymer chains—conformational stress. We apply our theory to the description of polyelectrolyte solutions confined in a conductive slit nanopore and observe anomalous behavior of disjoining pressure and electric differential capacitance.
Language:
English
Budkov Y., Kalikin N., Polymer Science - Series C 2023 Vol. 65 No. 1 P. 46-52
We utilize the self-consistent field theory to explore the mechanical and electrical properties of charged surfaces immersed in polyelectrolyte solutions that could be potentially useful for electrochemical applications. Our research focuses on how the dielectric heterogeneity of the solution could affect the disjoining pressure and differential capacitance of the electric double layer. Relying on the ...
Added: August 31, 2023
Victoria A. Vasileva,, Daria A. Mazur, Yury A. Budkov, Journal of Chemical Physics 2023 Vol. 159 No. 2 Article 024709
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged pores. We make use of the model developed by Blossey et al. [Phys. Rev. E 95, 060602 (2017)], which takes into account the structural interactions between ions through a bilinear form over the gradients of local ionic concentrations in ...
Added: July 14, 2023
Budkov Y., Kolesnikov A. L., Journal of Statistical Mechanics: Theory and Experiment 2022 Vol. 2022 Article 053205
We propose a field-theoretical approach based on the thermodynamic perturbation theory and within it derive a grand thermodynamic potential of the inhomogeneous ionic fluid as a functional of electrostatic potential for an arbitrary reference fluid system. We obtain a modified Poisson–Boltzmann (PB) equation as the Euler–Lagrange equation for the obtained functional. Applying Noether's theorem to ...
Added: May 12, 2022
Budkov Y., Sergeev A., Zavarzin S. et al., Journal of Physical Chemistry C 2020 Vol. 124 No. 30 P. 16308-16314
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an alkali-salt electrolyte the electric double layer (EDL) composition can be managed by introducing organic cations (e.g. room temperature ionic liquid cations) that may ...
Added: July 2, 2020
Kolesnikov A. L., Georgi N., Budkov Y. et al., Langmuir 2018 Vol. 34 No. 25 P. 7575-7584
Here, we present a new model of adsorption-induced deformation of mesoporous solids. The model is based on a simplified version of local density functional theory in the framework of solvation free energy. Instead of density, which is treated as constant here, we used film thickness and pore radius as order parameters. This allows us to ...
Added: July 1, 2018
Darya L. Gurina, Odintsova E., Yury A. Budkov, Journal of Physical Chemistry B 2024 Vol. 128 No. 9 P. 2215-2218
We present all-atom molecular simulations to investigate the behavior of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) in negatively charged carbon nanopores of different widths (h = 5÷15 nm) and lengths (l = 4÷10 nm). The goal of our study was to determine how the disjoining pressure varies as a function of the pore width at different lengths and to understand ...
Added: March 4, 2024
Budkov Y., Kolesnikov A. L., Current Opinion in Electrochemistry 2022 Vol. 33 Article 100931
In this review, we shortly summarize the basic theoretical milestones achieved in the mean-field theory of room temperature ionic liquids (RTILs) on charged electrodes since the publication of Kornyshev’s seminal paper in 2007. We pay special attention to the behavior of the differential capacitance profile and the microscopic parameters of ions that can have substantial ...
Added: January 5, 2022
Budkov Y., Zavarzin S., Kolesnikov A. L., Journal of Physical Chemistry C 2021 Vol. 125 No. 38 P. 21151-21159
We formulate a general mean-field theory for a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new analytical expression for electric double-layer differential capacitance, determining it as an absolute value of the ratio of the local ...
Added: September 16, 2021
Budkov Y., Kalikin N., Kolesnikov A. L., Physical Chemistry Chemical Physics 2022 Vol. 24 P. 1355-1366
Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of a polymeric ionic liquid on a charged conductive electrode. Taking into account the conformational entropy of rather long polymerized cations within the Lifshitz theory and electrostatic and excluded volume interactions of ionic species within ...
Added: December 26, 2021
Budkov Y., Kalikin N., Kolesnikov A. L., Physical Chemistry Chemical Physics 2022 Vol. 24 P. 2665-2665
Correction for ‘Electrochemistry meets polymer physics: polymerized ionic liquids on an electrified electrode’ by Yury A. Budkov et al., Phys. Chem. Chem. Phys., 2022, DOI: 10.1039/d1cp04221a. ...
Added: April 6, 2023
Darya Gurina, Odintsova E., Kolesnikov A. et al., Journal of Molecular Liquids 2022 Vol. 366 Article 120307
We present a study of the behavior of the room-temperature ionic liquid (1-ethyl-3-methylimidazolium tetrafluoroborate) in negatively charged carbon slit nanopores of various widths (1÷15 nm) using all-atom and coarse-grained molecular dynamics simulations. For the room temperature ionic liquids, we calculate and analyze the disjoining pressure as a function of pore width from the all-atom and ...
Added: September 17, 2022
Yury A. Budkov, Petr E. Brandyshev, Journal of Chemical Physics 2023 Vol. 159 No. 17 Article 174103
Based on the variational field theory framework, we extend our previous mean-field formalism [Y. A. Budkov and A. L. Kolesnikov, JStatMech 2022, 053205.2022], taking into account the electrostatic correlations of the ions. We employ a general covariant approach and derive a total stress tensor that considers the electrostatic correlations of ions. This is accomplished through an ...
Added: November 2, 2023
Mozhchil R. N., Ionov A., Applied Physics A: Materials Science and Processing 2018 Vol. 124 P. 365
Hummer’s method was used to prepare graphene oxide (GO) by chemical exfoliation of graphite. Simple precipitation method was used for the preparation of hybrid nanocomposites MgO–rGO and Fe2O3–rGO. A 0.3 Molar of corresponding metal nitrate solution and GO solution are used for the preparation process. XRD, FT-IR, and XPS were used to characterize the prepared ...
Added: January 28, 2020
Gurina D., Budkov Y., Kiselev M. G., Materials 2019 Vol. 12 No. 20 P. 3315
The swelling of a poly (methyl methacrylate) in supercritical carbon dioxide was studied by means of full atomistic classical molecular dynamics simulation. In order to characterize the polymer swelling, we calculated various properties related to the density, structure, and dynamics of polymer chains as a function of the simulation time, temperature, and pressure. In addition, ...
Added: October 11, 2019
Kolesnikov A. L., Budkov Y., Mollmer J. et al., Journal of Physical Chemistry C 2019 Vol. 123 No. 16 P. 10333-10338
In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric eld consists of two parts: the electrostatic energy of the dielectric body in the external electric eld and elastic energy of the framework. The rst contribution is calculated ...
Added: April 1, 2019
Соколинский Л. Б., Краева Я. А., Издательский центр ЮУрГУ, 2023
Данный сборник содержит статьи, включенные в программу всероссийской научной конференции с международным участием «Параллельные вычислительные технологии 2023». Конференция проходила 28–30 марта 2023 года в Университете ИТМО (г. СанктПетербург). Подробную информацию о конференции можно найти в сети Интернет по адресу http://agora.guru.ru/pavt. Отпечатано с авторских оригиналов. ...
Added: November 27, 2023
Kolesnikov A. L., Budkov Y., Gor G., Journal of Physical Chemistry C 2020 Vol. 124 No. 37 P. 20046-20054
Adsorption of fluids in nanoporous media causes mechanical stresses which results in deformation. This phenomenon is ubiquitous and its magnitude depends on the pore size and geometry. Adsorption and adsorption-induced deformation are typically modeled in slit-shape or convex (cylindrical or spherical) pores. However, many porous materials are composed of spherical grains, so that the pores ...
Added: August 13, 2020
Gurina D., Budkov Y., Kiselev M. G., Journal of Physical Chemistry B 2020 Vol. 124 No. 38 P. 8410-8417
Fully atomistic molecular dynamics simulations are employed to study impregnation of the poly(methyl methacrylate) (PMMA) matrix with carbamazepine (CBZ) in supercritical carbon dioxide. The simulation box consists of 108 macromolecules of the polymer sample with the polymerization degree of 100, 57 molecules of CBZ, and 242,522 CO2 molecules. The simulation is performed at 333 K and ...
Added: September 16, 2020
Aksenov O. I., Fuks A.A., Aronin A.S., Journal of Alloys and Compounds 2020 Vol. 836 P. 155472
The effect of tensile stresses on the magnetic properties of amorphous microwires with positive
magnetostriction has been studied. It has been determined that the experimental dependence of coercivity
on the tensile stresses is reversible and consists of linear and square root parts. The evolution of an
average stress level in the “core” and surface domain layer has been ...
Added: December 24, 2020
Tararushkin E., Pisarev V., Kalinichev A. G., 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 ...
Added: July 21, 2023
Zhussupbekov K., Walshe K., Walls B. et al., Journal of Physical Chemistry C 2021 Vol. 125, No. 10 P. 5549-5558
Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defects on the surface of Bi(111) and the states that they induce. Bi crystals cleaved in ultrahigh vacuum (UHV) at low temperature (110 K) and the resulting ion-etched ...
Added: December 5, 2021
Krot A. D., Vlasova I. E., Tararushkin E. et al., Minerals 2024 Vol. 14 No. 1 Article 109
A quantitative understanding of the molecular-scale mechanisms of radionuclide sorption on different clay minerals is crucial for the development and safe implementation of geological nuclear waste disposal technologies. We apply classical molecular dynamics (MD) computer simulations to study the adsorption of uranyl on the external basal surfaces of two typical clay models. In the illite ...
Added: January 25, 2024
Podshivaylov E., Maria A. Kniazeva, Alexander O. Tarasevich et al., Journal of Materials Chemistry C 2023 Vol. 11 No. 25 P. 8570-8576
In spite of decades of comprehensive studies phenomenon of single semiconductor colloidal quantum dots (QD) photoluminescence (PL) blinking require theoretical retreatment. Here we present enhanced model which proposes, that the blinking is caused by fluctuations in the rate of nonradiative relaxation due to temporal variations of the electron-phonon interaction coupling. The model quantitatively reproduces the ...
Added: May 16, 2023
Doronin S., Budkov Y., Itkis D., Carbon 2021 Vol. 175 P. 202-214
Based on the quantum-mechanical theory of electron transfer (ET), the parameter was proposed to describe the electrochemical activity of doped graphenes. The parameter is calculated using the density of states (DOS), local density of state (LDOS) values, which are in turn obtained from the density functional theory (DFT) calculations and reorganization energies of redox system. ...
Added: January 12, 2021