Multiscale modeling of submonolayer growth for Fe/Mo (110)

We use a multiscale approach to study a lattice-gas model of submonolayer growth of Fe/Mo (110) by Molecular Beam Epitaxy. To begin with, we construct a two-dimensional lattice-gas model of the Fe/Mo (110) system based on our first-principles calculations of the monomer diffusion barrier and adatom-adatom interactions. The model is investigated by equilibrium Monte Carlo (MC) simulations to compute the diffusion coefficients of Fe islands of different sizes. These diffusion coefficients are used as input to the coarse-grained kinetic rate equation (KRE) approach. We also evaluate effects of the range of Fe-Fe interaction, restriction of interaction to third nearest neighbors allowed to develop feasible atomistic kinetic Monte Carlo (KMC) model. We calculate time evolution of the island size distributions by both KMC and KRE methods and find good agreement between the two methods.     

Calculs numériques de facteurs de Franck-Condon et effets isotopiques: perturbation de H2 C 1Π u et prédissociation de H2 D 1Π u

On utilise l'opérateur de couplage entre le mouvement rotationnel et le mouvement électronique sous une forme condensée, plus explicite que celle donnée par van Vleck en 1951. On calcule numériquement les facteurs de Franck-Condon appropriés, et, pour obtenir les éléments de matrice en valeur absolue, on utilise l'hypothèse de précession pure. L'accord obtenu avec les mesures expérimentales de déplacement de niveaux est très bon. En ce qui concerne la prédissociation, pour laquelle les informations expérimentales sont fragmentaires, on prédit l'effet de J, l'effet de v et les effets isotopiques.     

A neutron diffraction study of liquid chloroform

Neutron diffraction studies of the isotopes of chloroform CD³⁵Cl₃ and CD³⁷Cl₃ in liquid phase were carried out at 20°C and a wavelength of 0·7 Å. The data were corrected for background, absorption, multiple scattering and inelastic effects. The coherent distinct differential cross section was separated into intramolecular and intermolecular contributions. The latter, together with intermolecular contributions from neutron scattering data on chloroform of natural isotopic chlorine composition and from X-ray data, was employed to determine four expansion coefficients of the molecular pair correlation function.     

Numerical solution of the optimized random phase approximation

An accurate, efficient and robust numerical method for the solution of the optimized random phase approximation (ORPA) of classical liquids is presented. The uniqueness of the solution of the ORPA is proved rigorously. The method, hinging on the characterization of the generating functional, improves significantly on previous algorithms. Higher accuracy is obtained by using the values of the unknown functions on the grid points as independent variables instead of the usual coefficients of an expansion in orthogonal polynomials. It is shown that minimizing a suitably modified functional with a conjugate-gradient algorithm results in a very efficient and robust algorithm.     

Potential energy surfaces in algebraic molecular models using coherent states

The potential energy surfaces provided by the coherent states formalism for the case of interacting one-dimensional oscillators is investigated. The case of two interacting oscillators modelled with Morse potentials are considered in detail. First the traditional treatment is presented in order to identify the need to establish a new transformation between the parameters and the classical variables that allow the full Hamiltonian to be recovered. To this end the connection between the su(2) algebraic model and the usual treatment in configuration space was taken into account. It is shown that the coherent state approach when applied to recover the potential energy surface (PES) from a polyad preserving Hamiltonian is viable only in systems with a local mode behaviour. For molecules with a normal mode behaviour the approach is still valid, but the polyad must be broken in order to recover the PES. Our approach is evaluated through the calculation of the force constants for H₂O and CO₂, representative examples of local and normal behaviours.     

The glass transition in some pigmented polymer systems used for tablet coating

The glass transitions in talc- and titanium-dioxide-filled free films of hydroxypropyl methylcellulose (HPMC) as well as HPMC in combination with either polyethylene glycol (PEG) 400 or polyvinyl alcohol (PVA) have been examined by differential scanning calorimetry. The glass transition temperatures (T_g's) of HPMC and HPMC/PEG 400 films were increased in the presence of either talc or titanium dioxide, with the former the more effective T_g enhancer. In contrast, the T_g 's of HPMC/PVA films were virtually unchanged in the presence of the fillers, and this behavior was attributed to the influence of the vinyl backbone of PVA. The T_g's of filled and unfilled HPMC and HPMC/PVA films were lower after storage for 1 year, but the T_g of HPMC/PEG 400 remained unchanged. Phase separation of the mixed polymer systems also occurred following prolonged storage. These phenomena were related to changes in the moisture content and crystal-linity of the films.     

A Monte Carlo study of ant traffic in a uni-directional trail

In this study, we aim to investigate ant traffic in the uni-directional ant trail. We consider two types of ants moving in the trail: one of which smells well and the other does not. The theoretical base of the study is similar to that of the Nagel–Schreckenberg (NaSch) model, but we do not use the exclusion rule, the asymmetrical exclusion rule is employed instead. Ants are placed on the trail as mixed. By keeping the number of ‘poor-smelling ants’ constant, the traffic in the trail is studied as a function of the number of “good-smelling” ants and the evaporation rate probability of pheromone f$f$. The fundamental physical quantities, i.e., mean speed V$V$ and flux F$F$, interestingly show non-monotonic density dependence for some values of f$f$ at some densities.     

Nonextensivity and entropy of astrophysical sources

We study the X-ray intensities of 142 light curves of cataclysmic variables, galaxies, pulsars, supernova remnants and other X-ray sources present in the public data collected by the instrument All Sky Monitor on board the satellite Rossi X-ray Timing Explorer. We show that the X-ray light curves coming from astrophysical systems obey Tsallis’s q$q$-Gaussian distribution as probability density. This fact strongly suggests that these astrophysical systems behave in a non-extensive manner. Furthermore, the q$q$ entropic indices for these systems were obtained and they provide an indication of the nonextensivity degree of each of these astrophysical systems. The q$q$-value increases for systems if the Tsallis entropy decreases.     

Remanent quantum correlations in dissipative qubits

Starting from the exact evolution of a Markovian dissipative quantum walk, a non-Markovian decoherence of two qubits interacting with a phonon thermal bath has been investigated analytically using quantum information tools. Concurrence and quantum discord are affected in a complex way, showing that entanglement decreases with dissipation. At the limit where dissipation dominates, quantum correlations survive in time as ∝t^−1/2$\propto t^{-1/2}$. Thus, even under the influence of dissipation, two qubits retain their quantumness for a long time. Quantum correlations could be therefore observed for a long time in related photonic experiments.