Collisional dynamics of Ag19 on Pd(100): a molecular dynamics study

By means of molecular dynamics simulations based on realistic n-body potentials we investigate structural and dynamical features inherent to the energetic collision of a silver cluster (Ag₁₉) on the Pd(100) substrate. Both the system and the impact energy (E_i = 95 eV) adopted have been chosen to parallel an experimental study of size selected Ag cluster deposition on Pd(100). Our results indicate that the experimental cross section obtained via thermal energy atom scattering at the same collision energy is well reproduced by the simulations.The modeling allows to rationalize the collision outcome in terms of defect production and cluster atoms implantation. The adsorbed structures have an heterogenous nature and are mostly two-dimensional.     

Dissolution kinetics of fluorapatite in the hydrochloric acid solution

A thermochemical study of hydrochloric acid attack of synthetic fluorapatite was performed by a DRC. The calculated thermogenesis curves show one peak. The plot of the heat quantity as a function of the dissolved mass undergoes only one straight segment, and the thermogenesis curves present a single peak, suggesting the occurrence of a one-step dissolution process. The dissolution kinetics was examined according to the heterogeneous reaction models and showed that the dissolution is controlled by the product layer diffusion process with a reaction rate expressed by the following semiempirical equation; \(\left[ {1 + 2(1 - X) - 3(1 - X)^{{\frac{2}{3}}} } \right] = 3195 \times 10^{ - 2} C^{0.145} \left( {\frac{S}{L}} \right)^{ - 0.628} e^{{ - \frac{2600}{\text T}}} t\). The activation energy was determined as 21.6 ± 1.5 kJ mol^?1     

Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

A wide adiabatic study has been performed for numerous electronic states of CaLi⁺ molecular ion. The adiabatic potential energy curves and their spectroscopic constants (R_e, D_e, ω_e and T_e) have been calculated using an ab initio approach including a nonempirical pseudo-potential for the Ca and Li cores with the core polarisation potentials operator through full configuration interaction (FCI). Thereafter, the energies of vibrational levels and their spacing for all these states have been reported. In addition, the electric dipole moment curves have been investigated for the (1-19) Σ, (1-12) Π and (1-8) Δ electric states. Moreover it lets us check the extreme transition dipole moments (TDM). These behaviours of TDM are more accustomed to estimate the radiative lifetimes for all vibrational levels in 2¹Σ⁺ and 3¹Σ⁺ states. Also, the bound-bound and the bound-free contribution have been calculated precisely and by employing a Franck–Condon (FC) approximation.     

Effective learning in the presence of adaptive counterparts

Adaptive learning algorithms (ALAs) is an important class of agents that learn the utilities of their strategies jointly with the maintenance of the beliefs about their counterparts' future actions. In this paper, we propose an approach of learning in the presence of adaptive counterparts. Our Q-learning based algorithm, called Adaptive Dynamics Learner (ADL), assigns Q-values to the fixed-length interaction histories. This makes it capable of exploiting the strategy update dynamics of the adaptive learners. By so doing, ADL usually obtains higher utilities than those of equilibrium solutions. We tested our algorithm on a substantial representative set of the most known and demonstrative matrix games. We observed that ADL is highly effective in the presence of such ALAs as Adaptive Play Q-learning, Infinitesimal Gradient Ascent, Policy Hill-Climbing and Fictitious Play Q-learning. Further, in self-play ADL usually converges to a Pareto efficient average utility.     

Modélisation de fissures elliptiques internes par hybridation de fonctions de poidsEmbedded elliptical cracks modeling with hybridization of weight functions

A method improving the evaluation of the stress intensity factor by hybridization of two weight functions is presented and applied to embedded elliptical cracks under various loadings. The hybridization consists in using one or the other function in the zone of the crack where it is the most efficient. The delimitation of the two zones is achieved after optimizing the axes ratio and the curvature radius of the crack. During this optimization we seek to reduce the effects of the singularities present in the weight functions as well as to take better into account the influence of the ellipse curvature. To cite this article: B. El Khalil Hachi et al., C. R. Mecanique 334 (2006).     

High proton conduction in a chiral ferromagnetic metal-organic quartz-like framework

A complex-as-ligand strategy to get a multifunctional molecular material led to a metal-organic framework with the formula (NH(4))(4)[MnCr(2)(ox)(6)]·4H(2)O. Single-crystal X-ray diffraction revealed that the anionic bimetallic coordination network adopts a chiral three-dimensional quartz-like architecture. It hosts ammonium cations and water molecules in functionalized channels. In addition to ferromagnetic ordering below T(C) = 3.0 K related to the host network, the material exhibits a very high proton conductivity of 1.1 × 10(-3) S cm(-1) at room temperature due to the guest molecules.     

Antioxidant activity,phytochemical screening,and total phenolic content of extracts from three genders of carob tree barks growing in Morocco

We evaluated the in vitro antioxidant property and phytochemical constituents of the crude ethyl acetate and methanol extract of the three genders of carob tree barks (spontaneous male, spontaneous female, and grafted female). The scavenging activity on DPPH (1,1-diphenyl-2-picrylhydrazyl) was determined, as well as the phenolic contents (Folin–Ciocalteu method) of both the extracts. The highest antioxidant activity and the higher amounts of total phenols were shown in methanol crude bark extract for the three genders. Variety significantly affected the phenol content and the antioxidant activity, with the spontaneous male variety globally showed a higher polyphenol concentration and antioxidant activity than the grafted female and spontaneous female.     

Volatile constituents of two Hypericum species from Tunisia

The chemical composition of the essential oils obtained by hydrodistillation from the aerial parts of the Tunisian Hypericum perforatum and H. ericoides ssp. roberti was elucidated by a combination of GC and GC-MS analyses. The main constituents of the oil of H. perforatum were alpha-pinene (11.8%), alpha-ylangene (10.4%), germacrene-D (9.5%), n-octane (6.5%) and alpha-selinene (5.9%). The oil of H. ericoides ssp. roberti exhibited a higher amount of aliphatic and branched hydrocarbons and the main constituents were n-octane (29.1%), alpha-pinene (10.9%), pulegone (7.7%) and acetophenone (7%). Both qualitative and quantitative differences were observed between the studied oils. This chemical variability seems likely to result from the genetic variability, since samples of both species were collected at the same location and processed under the same conditions.     

Optical Detection and Spectroscopy of Single Molecules

The optical study of single molecules opens new paths in molecular spectroscopy, solid state physics and quantum optics. And recent experiments at room temperature hold great promise for chemistry and biology as well