Related papers: Extracting convergent surface energies from slab c…
Classically, surface tension is seen as a force per unit length or as energy per unit area. The surface energy is calculated thermodynamically on the surface of a mathematical layer with no thickness. The surface energy concept is certainly…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
Wave breaking is a critical process in the upper ocean: an energy sink for the surface wave field and a source for turbulence in the ocean surface boundary layer. We apply a novel multi-layer numerical solver resolving upper-ocean dynamics…
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…
We present a theoretical and computational model for the behavior of a porous solid undergoing two interdependent processes, the finite deformation of a solid and species migration through the solid, which are distinct in bulk and on…
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,…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Solid-On-Solid (SOS) computer simulations are employed to investigate the sublimation of surfaces. We distinguish three sublimation regimes: layer-by-layer sublimation, free step flow and hindered step flow. The sublimation regime is…
An energy for first-order structured deformations in the context of periodic homogenization is obtained. This energy, defined in principle by relaxation of an initial energy of integral type featuring contributions of bulk and interfacial…
Effectively leveraging prior knowledge of a system's physics is crucial for applications of machine learning to scientific domains. Previous approaches mostly focused on incorporating physical insights at the architectural level. In this…
The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the homogeneous nucleation barrier. We find that the two…
Using the model of hexagonal clusters we express the surface, curvature and Gauss curvature coefficients of the nuclear binding energy in terms of its bulk coefficient. Using the derived values of these coefficients and a single fitting…
We present an explicit analytic calculation of the energy-level shift of an atom in front of a non-dispersive and non-dissipative dielectric slab. We work with the fully quantized electromagnetic field, taking retardation into account. We…
Combining three numerical methods (forward flux sampling, seeding of droplets, and finite size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all…
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
We calculate the entropy and the temperature dependent part of the free energy for a free standing plane plasma sheet and for the a free standing plane slab of finite thickness with dispersion described by the plasma model. In case the…
The separation of solids in adhesive contact, or the fracture of solid bodies, often results in the emission of high energy photons, e.g., visible light and X-rays. This is believed to be related to charge separation. We propose that the…