Related papers: Bent surface free energy differences from simulati…
The vacuum expectation value of the surface energy-momentum tensor is evaluated for a massless scalar field obeying mixed boundary condition on an infinite plate moving by uniform proper acceleration through the Fulling-Rindler vacuum. The…
Within the statistical multifragmentation model we study modifications of the surface and symmetry energy of primary fragments in the freeze-out volume. The ALADIN experimental data on multifragmentation obtained in reactions induced by…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…
The influence of the stress state on the cross-slip rate in Al was analyzed by means of molecular dynamics simulations and transition state theory. The activation energy barrier in the absence of thermal energy was determined through the…
At low pressure, free surfaces play a crucial role in the melting transition. Under pressure, the surface of the sample is acted upon by some pressure transmitting medium. To examine the effect of this medium on melting, we performed Monte…
Biased sampling in molecular dynamics simulations overcomes timescale limitations and delivers free-energy landscapes, essential to understand complex atomistic phenomena. However, when applied across diverse systems and processes, biasing…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We derive the energy of the surface between the normal and superfluid components of a mixed phase of a system composed of two particle species with different densities. The surface energy is obtained by the integration of the free energy…
In the present paper, we show a simple method to obtain fittings for the surface and curvature tensions. The method uses the nuclear mass of a spherical fully ionized atom and a simple expression for the binding energy such that a least…
Surface stress and surface energy are two fundamental parameters that determine the surface properties of any materials. While it is commonly believed that the surface stress and surface energy of liquids are identical, the relationship…
The self-energy of an electron confined between parallel surfaces with arbitrary dielectric properties is calculated. The mechanism for this effect is the surface-induced modification of the fluctuating quantised vacuum field to which the…
The evolution of fractal surface structures with flattening of asperities was investigated using isotropically roughened aluminium surfaces loaded in compression. It was found that asperity amplitude, mean roughness and fractal dimension…
The spectral energy distribution (SED) of a non-spherical star could differ significantly from the SED of a spherical star with the same average temperature and luminosity. Calculation of the SED of a deformed star is often approximated as…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
In this paper we study a distance-dependent surface tension, defined as the free-energy cost to put metastable states at a given distance. This will be done in the framework of a disordered microscopic model with Kac interactions that can…
Conventionally, surface tension is expressed as a force per unit length or as an energy per unit area. In this paper, we propose a thought experiment that consists of replacing the surface tension with an equivalent force per unit area…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
The relationship between the spectral density and free energy of a spin system is considered. The analytical expressions allowing for the calculation of the spectral density for solvable models are determined. A linear Ising model is taken…
The equations governing the conditions of mechanical equilibrium in fluid membranes subject to bending are revisited thanks to the principle of virtual work. The note proposes systematic tools to obtain the shape equation and the line…