Related papers: Bent surface free energy differences from simulati…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
In this article, we present a mathematical model that answers a classical question concerning how much force, which is generally called static friction force, will it require to initiate the motion of a soft solid block such as gel, rubber…
The estimation of the surface tension of water is theoretically dealt on the basis of the dipole molecular model. It is known that the experimentally determined surface tension of freshly exposed surface has a higher value than the nominal…
We study a friction controlled slide of a body excited by random motions of the foundation it is placed on. Specifically, we are interested in quantities such as displacement, traveled distance, and energy loss due to friction. Assuming…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
A consistent treatment of the coupling of surface energy and elasticity within the multi-phase- field framework is presented. The model accurately reproduces stress distribution in a number of analytically tractable, yet non-trivial, cases…
We numerically check that the surface tension of membranes is independent of the shape of surface boundary. The surface tension is calculated by means of the Monte Carlo simulation technique on two types of cylinders made of rubans of size…
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting…
Consider a surface, enclosing a fixed volume, described by a free-energy depending only on the local geometry; for example, the Canham-Helfrich energy quadratic in the mean curvature describes a fluid membrane. The stress at any point on…
A simple (2+1) dimensional discrete model is introduced to study the evolution of solid surface morphologies during ion-beam sputtering. The model is based on the same assumptions about the erosion process as the existing analytic theories.…
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under…
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…
Polymorphism rationalizes how processing can control the final structure of a material. The rugged free-energy landscape and exceedingly slow kinetics in the solid state have so far hampered computational investigations. We report for the…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
A study of properties of the symmetry energy of nuclei is presented based on density functional theory. Calculations for finite nuclei are given so that the study includes isospin dependent surface symmetry considerations as well as isospin…
Thermodynamics of the XXX Heisenberg model is studied. The trace of the Boltzmann weight with respect to the Hilbert space is taken in the thermodynamic limit with the number of up-spins being fixed. The expression of the trace gives an…
Surface stress and surface energy are fundamental quantities which characterize the interface between two materials. Although these quantities are identical for interfaces involving only fluids, the Shuttleworth effect demonstrates that…
We propose a new approach, "structure integration", enabling direct evaluation of configurational free energy for large systems. The present approach is based on the statistical information of lattice. Through first-principles-based…
We study the vicinal surface with adsorption below the roughening temperature, using the restricted solid-on-solid model coupled with the Ising model. We calculate the step tension $\gamma$ and the step-interaction coefficient $B$ by…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…