Test-area deformations are used to analyze vapor-liquid interfaces of Lennard-Jones particles by molecular dynamics simulation. For planar vapor-liquid interfaces the change in free energy is captured by the average of the corresponding change in energy, the leading-order contribution. This is consistent with the commonly used mechanical (pressure-tensor) route for the surface tension. By contr...

We compute by numerical transfer-matrix methods the surface free energy τ(T ), the surface stiffness coefficient κ(T ), and the single-step free energy s(T ) for Ising ferromagnets with (∞×L) square-lattice and (∞×L×M) cubic-lattice geometries, into which an interface is introduced by imposing antiperiodic or plus/minus boundary conditions in one transverse direction. The surface tension σ(θ, T...

In standard nucleation theory, the nucleation process is characterized by computing ΔΩ(V), the reversible work required to form a cluster of volume V of the stable phase inside the metastable mother phase. However, other quantities besides the volume could play a role in the free energy of cluster formation, and this will in turn affect the nucleation barrier and the shape of the nucleus. Here ...

An atomistic modeling approach is performed to investigate the effect of temperature on the structural properties of the MMA (methyl methacrylate) thin film and a Au(111) surface. The density profile and orientation of the MMA molecule in the thin film have been analyzed. We found that there is a significant effect on the density profile and orientation of the MMA molecule in the region near th...

We focus on the Gibbs free energy ΔG for nucleating a droplet of the stable phase (e.g., solid) inside the metastable parent phase (e.g., liquid), close to the first-order transition temperature. This quantity is central to the theory of homogeneous nucleation, since it superintends the nucleation rate. We recently introduced a field theory describing the dependence of ΔG on the droplet volume ...

Configuration-constrained potential-energy-surface calculations are performed including β6 deformation to investigate high-K isomeric states in nuclei around 254No and 270Ds, the heaviest nuclei where there have been some observations of two-quasiparticle isomers, while data for four-quasiparticle isomers are scarce. We predict the prevalent occurrence of four-quasiparticle isomeric states in t...

Continuum models have proved their applicability to describe nanopatterns produced by ion-beam sputtering of amorphous or amorphizable targets at low and medium energies. Here we pursue the recently introduced 'hydrodynamic approach' in the cases of bombardment at normal incidence, or of oblique incidence onto rotating targets, known to lead to self-organized arrangements of nanodots. Our appro...

A ghost interface simulation technique is developed and applied to supersaturated Lennard-Jones liquid-vapor interfaces. It is shown that the surface tension decreases approximately linearly with the supersaturation ratio and that it vanishes at the spinodal. The effect leads to a curvature-dependent surface tension since, it is argued, the local supersaturation of the vapor above a droplet is ...