Abstract. A phase field model for simulating grain growth and thermal grooving in thin films is presented. Orientation dependence of the surface free energy and misorientation dependence of the grain boundary free energy are included in the model. Moreover, the model can treat different mechanisms for groove formation, namely through volume diffusion, surface diffusion, evaporation-condensation...

High-resolution spectroscopy measures the transitions between energy levels with high accuracy; typically, uncertainties are in the region of 1 part in 108. Although it is possible, under favorable circumstances, to obtain this sort of accuracy by fitting effective Hamiltonians to observed spectra (see Bauder 2011: Fundamentals of Rotational Spectroscopy, this handbook), such ultrahigh accuracy...

The adaptive kinetic Monte Carlo method was used to calculate the decomposition dynamics of a methanol molecule on Cu(100) at room temperature over a time scale of minutes. Mechanisms of reaction were found using minimum mode following saddle point searches based on forces and energies from density functional theory. Rates of reaction were calculated with harmonic transition state theory. The d...

The Ginzburg-Landau free energy functional for hard spheres is constructed using the fundamental measure theory approach to density functional theory as a starting point. The functional is used to study the liquid-fcc solid planer interface and the properties of small solid clusters nucleating within a liquid. The surface tension for planer interfaces agrees well with simulation and it is found...

Understanding the complex dynamics of the atmosphere is of paramount interest due to its impact in the entire climate system and in human society. Here we focus on identifying, from data, the geographical regions which have similar atmospheric properties. We study surface air temperature (SAT) time series with monthly resolution, recorded at a regular grid covering the Earth surface. We conside...

Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail, and a simple linear correction in the core region constructed so as to reproduce the (known) bulk equation of state of the fluid [Lutsko, J. Chem. Phys. 127, 054701 (2007)]. Here, this model is combined with ideas from the fundamenta...

We stabilize nematic droplets with handles against surface tension-driven instabilities, using a yield-stress material as outer fluid, and study the complex nematic textures and defect structures that result from the competition between topological constraints and the elasticity of the nematic liquid crystal. We uncover a surprisingly persistent twisted configuration of the nematic director ins...

When simulating a molecular system, a cutoff distance for interactions is often used to speed up the simulations. This is made at the cost of neglecting some interactions which will lead to inaccurate results for energy, pressure components and surface tension (for systems with surfaces). To compensate for the neglected long-range interactions, continuum corrections can be added to the surface ...

Background: The aim of present study was to analyze the effectiveness of electron filters in the Telecobalt radiotherapy treatment by simulation technique.  Materials and Methods: The BEAMnrc Monte Carlo code was used to simulate the electron filters of thickness of 0.5 gm/cm2 below the trimmer bar for 35 × 35 cm2 field size in Theratron Equinox-80 telecobalt unit. The electron filters were mad...