Related papers: Absolute surface energy determination
The transport of energy in a moving fluid with a simply connected free surface is analyzed, taking into account the contribution of surface tension. This is done by following a "control volume" with arbitrary, specified velocity,…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
In this paper we propose an analytic expression for surface tension of organic compounds. This new expression, originally derived from the statistical-mechanics is shown to represent the experimental surface tension data of 94 different…
We consider the influence of elasticity and anisotropic surface energy on the energy-minimizing shape of a two-dimensional void under biaxial loading. In particular, we consider void shapes with corners for which the strain energy density…
In the standard treatment of heterogeneous nucleation on a surface, the energy of the surface is assumed to be homogeneous. Often its value is obtained from some macroscopic measurement. We ask the question what happens if we consider the…
We consider the bulk, vertical surface, horizontal surface and corner free energies $f_b, f_s, f'_s, f_c$ of the anisotropic self-dual $Q$-state Potts model for $Q > 4$. $f_b$ was calculated in 1973[1]. For $Q<4$, $f_s, f'_s$ were…
Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
The Casimir-Polder-Lifshitz force felt by an atom near the surface of a substrate is calculated out of thermal equilibrium in terms of the dielectric function of the material and of the atomic polarizability. The new force decays like…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
Even though the study of interfacial phenomena dates back to Laplace and was formalised by Gibbs, it appears that some concepts and relations among them are still causing some confusion and debates in the literature, particularly for…
In the given paper we describe methods finding analytical gradients (derivatives) of solvation energy over atomic coordinates. It is made both for not polar energy and for the polar energy found by methods PCM, COSMO and SGB. These…
Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…
The significance of wettability between solid and liquid substances in different fields encourages scientists to develop accurate models to estimate the resultant apparent contact angles. Surface free energy (SFE), which is principally…
In order to predict the potential energy surface (PES) from measured structure in equilibrium state, one should typically perform trial-and-error statistical thermodynamic simulation with assumed multibody interactions. Very recently, we…
We investigate the thermodynamic limit of the exact solution, which is given by an inhomogeneous $T-Q$ relation, of the one-dimensional supersymmetric $t-J$ model with unparallel boundary magnetic fields. It is shown that the contribution…
We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating the free energy by extrapolation, cannot be used. Instead, we…
The recent empirical correlation for the surface tension is further investigated for universality. C5-C8 liquid hydrocarbons, for which accurate surface tension data over the complete liquid range are available, are used. Functional reduced…
We perform extended Thomas-Fermi calculations in the Wigner-Seitz cell below and above neutron drip with realistic functionals. The resulting energy density is decomposed as a sum of bulk terms and a surface term, and a compressible liquid…
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 tensor from the thermodynamic potential of an inhomogeneous…