Phase changes in 38 atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical

We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble for a system at constant total energy, linear and angular momenta. By combining the parallel tempering technique with molecular dynamics methods, we develop a hybrid method to overcome quasi-ergodicity and to extract both equilibrium and dynamical properties from Monte Carlo and molecular dynamics simulations. Several thermodynamic, structural and dynamical properties are investigated for LJ$_{38}$, including the caloric curve, the diffusion constant and the largest Lyapunov exponent. The importance of insuring ergodicity in molecular dynamics simulations is illustrated by comparing the results of ergodic simulations with earlier molecular dynamics simulations.Comment: Journal of Chemical Physics, accepte

An Enactive Theory of Need Satisfaction

In this paper, based on the predictive processing approach to cognition, an enactive theory of need satisfaction is discussed. The theory can be seen as a first step towards a computational cognitive model of need satisfaction

Dual branes in topological sigma models over Lie groups. BF-theory and non-factorizable Lie bialgebras

We complete the study of the Poisson-Sigma model over Poisson-Lie groups. Firstly, we solve the models with targets $G$ and $G^*$ (the dual group of the Poisson-Lie group $G$) corresponding to a triangular $r$-matrix and show that the model over $G^*$ is always equivalent to BF-theory. Then, given an arbitrary $r$-matrix, we address the problem of finding D-branes preserving the duality between the models. We identify a broad class of dual branes which are subgroups of $G$ and $G^*$, but not necessarily Poisson-Lie subgroups. In particular, they are not coisotropic submanifolds in the general case and what is more, we show that by means of duality transformations one can go from coisotropic to non-coisotropic branes. This fact makes clear that non-coisotropic branes are natural boundary conditions for the Poisson-Sigma model.Comment: 24 pages; JHEP style; Final versio

Melting of aluminium clusters

The melting of Al clusters in the size range 49 <= N <= 62 has been studied using two model interatomic potentials. The results for the two models are significantly different. The glue potential exhibits a smooth relatively featureless heat capacity curve for all sizes except for N = 54 and N = 55, sizes at which icosahedral structures are favoured over the polytetrahedral. Gupta heat capacity curves, instead, show a well-defined peak that is indicative of a first-order-like transition. The differences between the two models reflect the different ground-state structures, and neither potential is able to reproduce or explain the size dependence of the melting transition recently observed in experiments

Thermal analysis applied to estimation of solidification kinetics of Al–Si aluminium alloys

Evaluation of solidification kinetics by thermal analysis is a useful tool for quality control of Al–Si melts before pouring provided it is rapid and highly reproducible. Series of thermal analysis records made with standard cups are presented that show good reproducibility. They are evaluated using a Newton’s like approach to get the instantaneous heat evolution and from it solidification kinetics. An alternative way of calculating the zero line is proposed which is validated by the fact that the latent heat of solidification thus evaluated is within 5% of the value calculated from thermodynamic data. Solidification kinetics was found highly reproducible provided appropriate experimental conditions were achieved: high enough casting temperature for the cup to heat up to the metal temperature well before solidification starts; and equal and homogeneous temperatures of the metal and of the cup at any time in the temperature range used for integration

Switching of Magnetic Moments of Nanoparticles by Surface Acoustic Waves

We report evidence of the magnetization reversal in nanoparticles by surface acoustic waves (SAWs). The experimental system consists of isolated magnetite nanoparticles dispersed on a piezoelectric substrate. Magnetic relaxation from a saturated state becomes significantly enhanced in the presence of the SAW at a constant temperature of the substrate. The dependence of the relaxation on SAW power and frequency has been investigated. The effect is explained by the effective ac magnetic field generated by the SAW in the nanoparticles.Comment: Accepted in Europhysics Letter

Coherence Resonance in Chaotic Systems

We show that it is possible for chaotic systems to display the main features of coherence resonance. In particular, we show that a Chua model, operating in a chaotic regime and in the presence of noise, can exhibit oscillations whose regularity is optimal for some intermediate value of the noise intensity. We find that the power spectrum of the signal develops a peak at finite frequency at intermediate values of the noise. These are all signatures of coherence resonance. We also experimentally study a Chua circuit and corroborate the above simulation results. Finally, we analyze a simple model composed of two separate limit cycles which still exhibits coherence resonance, and show that its behavior is qualitatively similar to that of the chaotic Chua systemComment: 4 pages (including 4 figures) LaTeX fil