51 citations · 82 across the 13 of their papers we have counts for
14 papers
Stress Tensor in Fundamental Measure Theory of Hard-Sphere Fluids: A Thermomechanical Approach
Yury A. Budkov, Nikolai N. Kalikin
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 var…
A Fluctuation Theory of Liquid-Phase Solutions: Shear Viscosity
Yury A. Budkov, Nikolai N. Kalikin, Petr E. Brandyshev
Accurately describing liquids and their mixtures beyond equilibrium remains a significant challenge in modern chemical physics and physical chemistry, especially regarding the calc…
Modified Debye-Hückel-Onsager Theory for Electrical Conductivity in Aqueous Electrolyte Solutions. Account of Ionic Charge Nonlocality
N. N. Kalikin, Yu. A. Budkov
The paper presents a mean field theory of electrolyte solutions, extending the classical Debye-Hückel-Onsager theory to provide a detailed description of the electrical conductivit…
Thermomechanical Approach to Calculating Mechanical Stresses in Inhomogeneous Fluids and Its Applications to Ionic Fluids
Yu. A. Budkov, N. N. Kalikin, P. E. Brandyshev
This extended article presents a thermomechanical approach for calculating the stress tensor from the thermodynamic potential of inhomogeneous fluids and some applications to ionic…
Surface Tension of Aqueous Electrolyte Solutions. A Thermomechanical Approach
Yury A. Budkov, Nikolai N. Kalikin, Petr E. Brandyshev
We determine the surface tension of aqueous electrolyte solutions in contact with non-polar dielectric media using a thermomechanical approach, which involves deriving the stress t…
Dielectric mismatch effects on polyelectrolyte solutions in electrified nanopores: Insights from mean-field theory
Yu. A. Budkov, N. N. Kalikin
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…
Theory of self-coacervation in semi-dilute and concentrated zwitterionic polymer solutions
Yu. A. Budkov, P. E. Brandyshev, N. N. Kalikin
Based on the random phase approximation, we develop a molecular theory of self-coacervation in zwitterionic polymer solutions. We show that the interplay between the volume interac…
Macroscopic forces in inhomogeneous polyelectrolyte solutions
Yury Budkov, Nikolai Kalikin
In this paper, we present a self-consistent field theory of macroscopic forces in spatially inhomogeneous flexible chain polyelectrolyte solutions. We derive an analytical expressi…
Electrochemistry meets polymer physics: polymerized ionic liquids on an electrified electrode
Yury A. Budkov, Nikolai N. Kalikin, Andrei L. Kolesnikov
Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of the polymeric io…
Computation of drug solvation free energy in supercritical CO2: alternatives to all-atom computer simulations
N. N. Kalikin, Y. A. Budkov, A. L. Kolesnikov +3
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge prob…
A crossover of the solid substances solubility in supercritical fluids: what is it in fact?
N. N. Kalikin, R. D. Oparin, A. L. Kolesnikov +2
We investigate a well-known phenomenon of the appearance of the crossover points, corresponding to the intersections of the solubility isotherms of the solid compound in supercriti…
Carbamazepine solubility in supercritical CO: a comprehensive study
N. N. Kalikin, M. V. Kurskaya, D. V. Ivlev +6
In this paper we present our study of carbamazepine solubility in supercritical carbon dioxide. We have calculated the solubility values along two isochores corresponding to the CO…
Polymer chain collapse induced by many-body dipole correlations
Yu. A. Budkov, N. N. Kalikin, A. L. Kolesnikov
We present a simple analytical theory of flexible polymer chain dissolved in a good solvent, carrying permanent freely oriented dipoles on the monomers. We take into account the di…
A statistical theory of coil-to-globule-to-coil transition of a polymer chain in the mixture of good solvents
Yu. A. Budkov, A. L. Kolesnikov, N. N. Kalikin +1
We present an off-lattice statistical model of a single polymer chain in mixed solvent media. Taking into account a polymer conformational entropy, renormalization of solvent compo…