Search results for "Specific surface energy"
showing 2 items of 2 documents
Thermal Flux through a Surface of n-Octane. A Non-equilibrium Molecular Dynamics Study
2004
We show using non-equilibrium molecular dynamics that there is local equilibrium in the surface when a two-phase fluid of n-octane is exposed to a large temperature gradient (10 8 K/m). The surface is defined according to Gibbs, and the transport across the surface is described with non-equilibrium thermodynamics. The structure of the surface in the presence of the gradient is the same as if the interface was in equilibrium, as measured by the variation across the surface of the pressure component that is parallel to the surface. The surface is in local equilibrium by this criterion and because the equation of state for the surface was unaltered by a large heat flux. The surface has a small…
An empirical method to determine the free surface energy of solids at different deformations and temperatures regimes : An application to Al.
2005
Abstract We have performed molecular dynamics (MD) simulations using the three low index surfaces of Al to determine the variation of the surface energy as a function of deformation and temperature. We have also developed an empirical formulation for the surface free energy as a function of deformation. The observed difference between the numerical and analytical results has led us to divide the deformation into a mechanical and a thermal contribution. From this observation, we have obtained an expression for the surface free energy placing the temperature dependence on the bulk and surface elastic constants. Our simulations permitted us to analyze the multilayer relaxation for the particul…