Related papers: Potential energy landscape-based extended van der …
A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
Liquid water is well-known for its intriguing thermodynamic anomalies in the supercooled state. The phenomenological two-state models - based on the assumption of the existence of two types of competing local states (or, structures) in…
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…
Thermodynamic properties of matter are conveniently expressed as functional relations between variables known as equations of state. Here we experimentally determine the compressibility, density and pressure equations of state for an…
Thermodynamics and information have intricate interrelations. Often thermodynamics is considered to be the logical premise to justify that information is physical - through Landauer's principle -, thereby also linking information and…
The GENERIC structure allows for a unified treatment of different discrete models of hydrodynamics. We first propose a finite volume Lagrangian discretization of the continuum equations of hydrodynamics through the Voronoi tessellation. We…
The damped isothermal Euler equations, the Smoluchowski equation and the damped logarithmic Schr\"odinger equation with a harmonic potential admit stationary and self-similar solutions with a Gaussian profile. They satisfy an $H$-theorem…
We look at the wetting of a pure fluid in contact with a charged flat surface. In the bulk, the fluid is a classical van der Waals fluid containing dissociated ions. The presence of wall and ions leads to strong dielectrophoretic and…
The relationship between excess entropy and diffusion is revisited by means of large-scale computer simulation combined to supervised learning approach to determine the excess entropy for the Lennard-Jones potential. Results reveal that it…
Mathematically rigorous derivation of the hadron matter equation of state within the induced surface and curvature tensions approach is worked out. Such an equation of state allows one to go beyond the Van der Waals approximation for the…
Water is one of the key chemical elements in planetary structure modelling. Due to its complex phase diagram, equations of state cover often only parts of the pressure - temperature space needed in planetary modelling. We construct an…
Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van…
An infinite sequence of potential well functions is considered. A trial wavefunction is used with the Schr$\ddot{\text{o}}$dinger equation to obtain an approximate ground state energy for each potential well function. We obtain an…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
We present a formula for the body-assisted van der Waals interaction potential between two atoms, one or both being prepared in an excited energy eigenstate. The presence of arbitrary arrangement for material environment is taken into…
The relationships among the pressure P, volume V, and temperature T of solid-state materials are described by their equations of state (EOSs), which are often derived from the consideration of the finite-strain energy or the interatomic…
The thermodynamic and kinetic anomalies of supercooled liquids are analyzed from the perspective of energy landscapes. A mean field model, a generalized random energy model of liquids is developed, which exhibits a dynamical transition of…
We consider the wetting transition on a planar surface in contact with a semi-infinite fluid. In the classical approach, the surface is assumed to be solid, and when interaction between solid and fluid is sufficiently short-range, the…
The specific heat capacity of a two-dimensional electron gas is derived for two types of the density of states, namely, the Dirac delta function spectrum and that based on a Gaussian function. For the first time, a closed form expression of…