Search results for "surface energy"
showing 10 items of 97 documents
Ab initiocalculations of theSrTiO3(110) polar surface
2004
Results of ab initio Hartree-Fock calculations for the SrTiO3 ~110! polar surface are discussed. We have calculated the surface energies, near-surface atomic displacements for four possible terminations ~TiO, Sr, and two kinds of O terminations! as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization, and the atomic bond populations. We predict a considerable increase of the TiuO chemical bond covalency near the ~110! surface, as compared to both the bulk and the ~100! surface. The O-terminated ~110! surface has surface energy close to that for ~100!, which indicates that both ~110! and ~100! SrTiO3 surfaces can coexist in polycrystals and perovskite…
Numerical and theoretical considerations on the surface energy for pure solids under strain
2004
In this paper we developed a numerical analysis, by means of molecular dynamics (MD) simulations, for the surface energy of solids when a stress is applied parallel to the surface. Our MD simulations for Al showed that under these conditions; compression or an alternation of compression and tension, with respect to the bulk, of some atomic layers below the surface is present. Moreover, we quantified the surface energy variations that led us to propose an empirical model.
Structure and Phase Transitions in Nanocrystals
2007
• A size effect, or confinement effect. The nanograin behaves like a kind of box, within which the property may or may not exist [1]. Below a certain critical size, characteristics of the property depend on the grain size. This is the size or confinement effect. The way these characteristics change as a function of size is often non-monotonic and can exhibit extrema. • A surface or interface effect. In the nanograin, the contribution from layers close to the surface occupies a more and more important place in the overall behaviour of the material as the grain size decreases [1]. The surface energy gradually becomes the dominating contribution to the total energy of the material. Such a prop…
Impact of Land Cover Change Induced by a Fire Event on the Surface Energy Fluxes Derived from Remote Sensing
2015
Forest fires affect the natural cycle of the vegetation, and the structure and functioning of ecosystems. As a consequence of defoliation and vegetation mortality, surface energy flux patterns can suffer variations. Remote sensing techniques together with surface energy balance modeling offer the opportunity to explore these changes. In this paper we focus on a Mediterranean forest ecosystem. A fire event occurred in 2001 in Almodovar del Pinar (Spain) affecting a pine and shrub area. A two-source energy balance approach was applied to a set of Landsat 5-TM and Landsat 7-EMT+ images to estimate the surface fluxes in the area. Three post-fire periods were analyzed, six, seven, nine, and 11 y…
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…
Estimation of Nucleation Barriers from Simulations of Crystal Nuclei Surrounded by Fluid in Equilibrium
2016
Nucleation rates for homogeneous nucleation are commonly estimated in terms of an Arrhenius law involving the nucleation barrier, written in terms of a competition of the contribution in surface free energy of the nucleus and the free energy gain proportional to the nucleus volume. For crystal nuclei this “classical nucleation theory” is hampered by the problem that the nucleus in general is non spherical, since the interfacial excess free energy depends on the orientation of the interface relative to the crystal axes. This problem can be avoided by analyzing the equilibrium of a crystal nucleus surrounded by fluid in a small simulation box in thermal equilibrium. Estimating the fluid press…
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…
Retrieval of evapotranspiration over the Alpilles/ReSeDA experimental site using airborne POLDER sensor and a thermal camera
2005
Abstract Knowledge of land surface evapotranspiration is of prime interest for environmental applications, such as optimizing irrigation water use, especially in arid and semiarid rangelands where water shortage is a critical problem. Numerous methods aiming at estimating evapotranspiration have been proposed in the literature. In the current paper, we assess the potential of the evaporative fraction based on the S-SEBI (Simplified Surface Energy Balance Index) concept for estimating instantaneous evapotranspiration, and extend this potential to the retrieval of daily evapotranspiration (ETd). To this end, a feasible and operational method is developed, which allows mapping instantaneous an…
Lithium adsorption at prismatic graphite surfaces enhances interlayer cohesion
2013
Abstract We use density functional calculations to determine the binding sites and binding energies of Li + at graphene edges and prismatic graphite surfaces. Binding is favorable at bare and carbonyl terminated surfaces, but not favorable at hydrogen terminated surfaces. These findings have implications for the exfoliation of graphitic anodes in lithium-ion batteries that happens if solute and solvent co-intercalate. First, specific adsorption facilitates desolvation of Li + . Second, chemisorption lowers the surface energy by about 1 J m −2 prismatic surface area, and gives graphite additional stability against exfoliation. The results offer an explanation for experiments that consistentl…
Adaptive Wetting-Adaptation in Wetting
2018
Many surfaces reversibly change their structure and interfacial energy upon being in contact with a liquid. Such surfaces adapt to a specific liquid. We propose the first order kinetic model to describe dynamic contact angles of such adaptive surfaces. The model is general and does not refer to a particular adaptation process. The aim of the proposed model is to provide a quantitative description of adaptive wetting and to link changes in contact angles to microscopic adaptation processes. By introducing exponentially relaxing interfacial energies and applying Young's equation locally, we predict a change of advancing and receding contact angles depending on the velocity of the contact line…