Search results for "Surface energy"
showing 10 items of 97 documents
Grafting and characterization of dodecylphosphonic acid on copper: Macro-tribological behavior and surface properties
2013
International audience; Thin film of n-dodecylphosphonic acid (DDPA) was prepared on a copper oxide substrate via a molecular self-assembly process. The composition, structure, organization, surface energy, morphology, and electrochemical behavior of the DDPA filmwere characterized bymeans of X-ray photoelectron spectroscopic analysis (XPS), polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS), contact angle measurement v(CAM), microscopic observations, and electrochemistry. The friction behavior of the DDPA film adsorbed on copper oxide substrate sliding against a Si3N4 ball was examined on a linear reciprocating tribological tester. Worn surfaces of the DDPA film…
Ab initiocalculations of BaTiO3(111) surfaces
2013
The article presents the results of calculations of polar (111) surface relaxations and energetics using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. Using a hybrid B3LYP approach, the surface relaxation has been calculated for the two possible Ti and BaO3 BaTiO3 (111) surface terminations. For both Ti- and BaO3-terminated BaTiO3 (111) surfaces, the upper layer atoms relax inward. The second layer atoms, with the sole exception of Ti-terminated BaTiO3 (111) surface Ba atom, relax outward. The calculated surface relaxation energy for Ti-terminated BaTiO3 (111) surface is more than two times larger than the surface relaxation energy for BaO3-terminated BaTi…
In situ and time resolved study of the - transition in nanometric particles
2007
In situ and real-time study of the {gamma} to {alpha}-Fe{sub 2}O{sub 3} transition is carried out on the H10 beamline at LURE (France). {gamma}-Fe{sub 2}O{sub 3} particles are synthesized by soft chemistry. These particles have an average diameter evaluated by X-ray diffraction of 9{+-}1nm and a specific surface area of 116m{sup 2}g{sup -1}. The size of produced {alpha}-Fe{sub 2}O{sub 3} particles is determined by in situ and time resolved X-ray diffraction measurements at different temperatures. An amazing evolution of size with time is revealed: an abrupt doubling of the {alpha}-Fe{sub 2}O{sub 3} particle size is observed whatever the heating temperature. Some assumptions are given in ord…
Experimental and theoretical study to explain the morphology of CaMoO4 crystals
2018
Abstract CaMoO 4 crystals were prepared by a controlled co-precipitation method and processed in a domestic microwave-assisted hydrothermal system with two different surfactants (ethyl 4-dimethylaminobenzoate and 1,2,4,5-benzenetetracarboxylic dianhydride). The corresponding structures were characterized by X-ray diffraction and Rietveld refinement techniques, Fourier transform infrared spectroscopy, ultraviolet–visible absorption spectroscopy, and photoluminescence measurements. Field emission scanning electron microscopy was used to investigate the morphology of the as-synthesized aggregates. The structure, the surface stability of the (001), (112), (100), (110), (101), and (111) surfaces…
Comparative density-functional LCAO and plane-wave calculations ofLaMnO3surfaces
2005
We compare two approaches to the atomic, electronic, and magnetic structures of LaMnO3 bulk and the (001), (110) surfaces—hybrid B3PW with optimized LCAO basis set (CRYSTAL-2003 code) and GGA-PW91 with plane-wave basis set (VASP 4.6 code). Combining our calculations with those available in the literature, we demonstrate that combination of nonlocal exchange and correlation used in hybrid functionals allows to reproduce the experimental magnetic coupling constants Jab and Jc as well as the optical gap. Surface calculations performed by both methods using slab models show that the antiferromagnetic (AF) and ferromagnetic (FM) (001) surfaces have lower surface energies than the FM (110) surfac…
Uncovering the metastable γ-Ag2WO4 phase: a joint experimental and theoretical study
2017
The synthesis of metastable solid phases is a pivotal starting point for innovative materials research. Here, we report the synthesis by means of a precipitation method of the metastable cubic γ-Ag2WO4 phase under ambient conditions. Different experimental techniques such as X-ray diffraction (XRD) with Rietveld refinement, field emission scanning electron microscopy (FE-SEM), micro-Raman/ultraviolet-visible (UV-vis) diffuse reflectance, photoluminescence spectroscopies, and differential scanning calorimetry (DSC) were employed. To complement the experimental data, the geometry, morphology, vibrational and electronic structure of γ-Ag2WO4 were characterized and evaluated using first-princip…
Modeling of anisotropic grain growth in minerals
2001
The role of surface energy anisotropy during grain growth is investigated using both physical experiments on octachloropropane and numerical experiments using the Elle microstructural modelling system. In particular the effects of anisotropy on growth rates, grain shapes and lattice preferred orientations are analysed. Anisotropic growth in thin polycrystalline sheets of octachloropropane is found to systematically remove certain c-axis orientations from the sample, without obviously modifying the grain shapes. By comparison with equivalent numerical experiments, we can explain these observations with a simple boundary layer model that treats each side of each grain boundary as an independe…
Critical analysis of empirical ground heat flux equations on a cereal field using micrometeorological data
2009
The rate at which the net radiation is transferred to the soil as ground heat flux varies with surface characteristics. Surface energy balance algorithms use empirical relationships taking into account the effects of the canopy cover to insulate the soil through vegetation indexes, the soil capacity to absorb incoming net radiation via the albedo, and the surface temperature promoting the energy transfer. However empirical relationships are often dependent on local conditions, such as the soil humidity and vegetation type. Ground heat flux assumes a minimum value in case of full canopy cover and a maximum value for dry bare soil. Aim of the present research is the critical analysis of some …
Assessing actual evapotranspiration via surface energy balance aiming to optimize water and energy consumption in large scale pressurized irrigation …
2017
Satellite imagery provides a dependable basis for computational models that aimed to determine actual evapotranspiration (ET) by surface energy balance. Satellite-based models enables quantifying ET over large areas for a wide range of applications, such as monitoring water distribution, managing irrigation and assessing irrigation systems’ performance. With the aim to evaluate the energy and water consumption of a large scale on-turn pressurized irrigation system in the district of Aguas Nuevas, Albacete, Spain, the satellite-based image-processing model SEBAL was used for calculating actual ET. The model has been applied to quantify instantaneous, daily, and seasonal actual ET over high- …
Mass and surface energy balance approaches for monitoring water stress in vineyards
2013
Abstract Tree crops are representing one of most widespread agricultural systems in Mediterranean regions, thus contributing in a substantial way to the economy and productivity of primary sectors of the countries interested. Besides the aspects concerning their economical relevance, tree crops like vineyards, olive and orange orchards are also typical elements of the Mediterranean landscape, and their ecological role has been recently revitalised in consideration of their function as carbon sinks for the Kyoto agreement. The environmental and economical sustainability of these agricultural systems in arid and semi-arid zones has to cope with the availability and management of water resourc…