In this paper we compare different theoretical approaches to describe the dispersion of collective modes in Yukawa fluids when the interparticle coupling is relatively weak, so that the kinetic and potential contributions to the dispersion relation compete with each other. A thorough comparison with the results from molecular dynamics simulation allows us to conclude that, in the investigated regime, the best description is provided by the sum of the generalized excess bulk modulus and the Bohm-Gross kinetic term.
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http://dx.doi.org/10.1103/PhysRevE.102.033207 | DOI Listing |
Phys Rev E
November 2024
Joint Institute for High Temperatures, Russian Academy of Sciences, 125412 Moscow, Russia.
We calculate the shear relaxation times in four important simple monatomic model fluids: Lennard-Jones, Yukawa, soft-sphere, and hard-sphere fluids. It is observed that in properly reduced units, the shear relaxation times exhibit quasiuniversal behavior when the density increases from the gaslike low values to the high-density regime near crystallization. They first decrease with density at low densities, reach minima at moderate densities, and then increase toward the freezing point.
View Article and Find Full Text PDFPhys Rev E
September 2024
Joint Institute for High Temperatures, Russian Academy of Sciences, 125412 Moscow, Russia.
The entropy of strongly coupled Yukawa fluids is discussed from several perspectives. First, it is demonstrated that a vibrational paradigm of atomic dynamics in dense fluids can be used to obtain a simple and accurate estimate of the entropy without any adjustable parameters. Second, it is explained why a quasiuniversal value of the excess entropy of simple fluids at the freezing point should be expected, and it is demonstrated that a remaining very weak dependence of the freezing point entropy on the screening parameter in the Yukawa fluid can be described by a simple linear function.
View Article and Find Full Text PDFJ Chem Phys
September 2024
Department of Chemical and Biological Engineering and Center for Microengineered Materials, University of New Mexico, Albuquerque, New Mexico 87131, USA.
Designing coatings and films that can protect surfaces is important in a wide variety of applications from corrosion prevention to anti-fouling. These systems are challenging from a modeling perspective because they are invariably multicomponent, which quickly leads to an expansive design space. At a minimum, the system has a substrate, a film (often composed of a polymeric material), a ubiquitous carrier solvent, which may be either a vapor or liquid phase, and one or more contaminants.
View Article and Find Full Text PDFPhys Rev E
June 2024
Institute of Plasma Physics and Technology, Jiangsu Key Laboratory of Frontier Material Physics and Devices, School of Physical Science and Technology, Soochow University, Suzhou 215006, China.
The analytical expression for the conditions of the solid-fluid phase transition, i.e., the melting curve, for two-dimensional (2D) Yukawa systems is derived theoretically from the isomorph theory.
View Article and Find Full Text PDFJ Chem Phys
June 2024
Dipartimento di Scienze Matematiche e Informatiche, Scienze Fisiche e Scienze della Terra, Università degli Studi di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.
We present the first systematic application of the integral equation implementation of the replica method to the study of arrested states in fluids with microscopic competing interactions (short-range attractive and long-range repulsive, SALR), as exemplified by the prototype Lennard-Jones-Yukawa model. Using a wide set of potential parameters, we provide as many as 11 different phase diagrams on the density (ρ)-temperature (T) plane, embodying both the cluster-phase boundary, TC(ρ), and the locus below which arrest takes place, TD(ρ). We describe how the interplay between TC and TD-with the former falling on top of the other, or the other way around, depending on thermodynamic conditions and potential parameters-gives rise to a rich variety of non-ergodic states interspersed with ergodic ones, of which both the building blocks are clusters or single particles.
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