Microstructure and physico-chemical transformation of some common woods from Cameroon during drying

Journal of Thermal Analysis and Calorimetry - The influence of drying on the microstructure, physical and chemical properties of some tropical wood species has been investigated using...     

Enhancing the crystallization phenomena and strength of porcelain stoneware: the role of CaO

Journal of Thermal Analysis and Calorimetry - Limestone was used to modify the fluxing action of two potash feldspars (a pure potash feldspar and a soda-potash feldspar) labeled P and C,...     

Surface reconstruction modes of Cu2O(001) surface: A first principles study

The stabilization mechanism of the polar, copper terminated Cu₂O(001) surface by means of complex surface reconstruction was studied theoretically with a combination of static and molecular dynamics calculations. The experimentally reported “3√2 × 1” surface structure was constructed and characterized for the first time. The combination of simulated annealing with molecular dynamics shows that Cu⁺–Cu⁺ dimers are formed in the first layer along the equivalent [011] and [01?1] directions at elevated temperature. There is a relaxation of the atoms that separates copper cations from nearest neighbor rows. Using the experimentally observed superstructure cell allows decoupling the symmetry equivalent dimers. The structural reconstructions were characterized by the electronic properties calculations. It is observed that the dimers are formed due to the d–d interaction of the copper atoms. Finally, the symmetry driven reconstructed structure was investigated by DFT STM. The simulated STM images show that copper atoms have higher density than oxygen atoms at the surface and produce the positive surface corrugation.     

Analytical prediction of damage in the composite part of a type-3 hydrogen storage vessel

The damage behavior of a type-3 hydrogen storage vessel is modeled. The vessel consists of a metal envelop, called liner, coated with a filament winding. The model proposed allows simulating the mechanical response of the structure to a quasi-static loading. The model is based on a meso-macro approach and takes into account the damage behavior of the composite and the elastoplastic deformation of the liner. The results obtained are compared with experimental data. Finally, the effect of stacking sequence of filament layers on the damage level in the composite is investigated.     

First principles investigation on the stabilization mechanisms of the polar copper terminated Cu2O(1 1 1) surface

The stabilization of the unstable, polar copper terminated Cu₂O(1 1 1) surface by reconstruction and hydroxylation was studied theoretically with static and molecular dynamics calculations at ab initio density functional theory (DFT) level. Surface reconstruction was investigated using extensive finite temperature molecular dynamics (MD) combined with a simulated annealing technique. Both the global minimum energy structure obtained during annealing the system at higher temperature (300 K) and the final ‘quenched’ structure which was obtained after cooling the system to 0 K show the expected reconstruction of the adsorbate-free surface. The copper atoms in the first layer and oxygen atoms in the second and third layers are markedly displaced, and the atomic planes merge together to form a uniform mixed layer, thereby minimizing the polarity of the surface. Surface hydroxylation by adsorption of OH⁻ or dissociated water was investigated using static optimization at 0 K. The results show that adsorption is exothermic and that the reconstruction characterizing the annealed OH-free surface does not occur in the presence of adsorbed OH. A surface coverage of 50% results in the surface structure that is the closest to the unrelaxed bulk terminated surface.     

Ammonia on Ni(1 1 1) surface studied by first principles: Bonding, multilayers structure and comparison with experimental IR and XPS data

DFT calculations have been performed on the adsorption of NH₃ on Ni(1 1 1) to obtain information on the structure of the absorbed species, the nature of the chemical interactions between the adsorbate and the surface and the structure of multilayers formed at high coverage. A cluster model, using localized basis functions as well as an approach based on plane waves and periodic boundary conditions have been considered. The two approaches lead to similar results for the relative stabilities of investigated adsorption sites (atop > fcc > hcp) with an adsorption energy of about 15-24 kcal/mol (depending on the coverage). On the atop site, α-ammonia adsorbs molecularly with an equilibrium distance between the nitrogen atom and the surface of 2.03 ± 0.02 Å and a geometry close to the one of the molecule in the gas phase. The good agreement between the two DFT approaches clearly underlines the local nature of the adsorption reaction. The vibrational frequencies computed for NH₃ adsorbed in this site are in good agreement with experimental values. They show that the interaction with the surface leads to a weakening of the strength of the N-H bond while the angular stretching is stronger. Both orbital and topological analyses were used to investigate chemical interactions between the cluster and the molecule. The results strongly suggest an electrostatic (non-covalent) interaction between the substrate and the molecule. Calculations with NH₃ coverages above 0.25 confirm that saturation occurs at a coverage of 0.25. Above the saturation coverage, ammonia molecules in excess form multiple layers (β and γ ammonia) bonded to the first layer by intermolecular hydrogen bonds. N 1s core level shifts calculations performed for the several investigated coverages are also in good agreement with experimental XPS data. It is shown that the H-bond network more than the bond to the surface allows to understand the N 1s core level variations.