An observable for vacancy characterization and diffusion in crystals

To locate the position and characterize the dynamics of a vacancy in a crystal, we propose to represent it by the ground state density of a quantum probe quasi-particle for the Hamiltonian associated to the potential energy field generated by the atoms in the sample. In this description, the h^2/2mu coefficient of the kinetic energy term is a tunable parameter controlling the density localization in the regions of relevant minima of the potential energy field. Based on this description, we derive a set of collective variables that we use in rare event simulations to identify some of the vacancy diffusion paths in a 2D crystal. Our simulations reveal, in addition to the simple and expected nearest neighbor hopping path, a collective migration mechanism of the vacancy. This mechanism involves several lattice sites and produces a long range migration of the vacancy. Finally, we also observed a vacancy induced crystal reorientation process

Propagation dynamics on networks featuring complex topologies

Analytical description of propagation phenomena on random networks has flourished in recent years, yet more complex systems have mainly been studied through numerical means. In this paper, a mean-field description is used to coherently couple the dynamics of the network elements (nodes, vertices, individuals...) on the one hand and their recurrent topological patterns (subgraphs, groups...) on the other hand. In a SIS model of epidemic spread on social networks with community structure, this approach yields a set of ODEs for the time evolution of the system, as well as analytical solutions for the epidemic threshold and equilibria. The results obtained are in good agreement with numerical simulations and reproduce random networks behavior in the appropriate limits which highlights the influence of topology on the processes. Finally, it is demonstrated that our model predicts higher epidemic thresholds for clustered structures than for equivalent random topologies in the case of networks with zero degree correlation.Comment: 10 pages, 5 figures, 1 Appendix. Published in Phys. Rev. E (mistakes in the PRE version are corrected here

Establishing on-site reference values for 123I-FP-CIT SPECT (DaTSCAN®) using a cohort of individuals with non-degenerative conditions

To overcome the issue of reference values for DaTSCAN® requiring healthy controls, we propose an original approach using scans from individuals with non- degenerative conditions performed at one single center following the same acquisition protocol. Procedures: From a cohort of 970 consecutive patients, we identified 182 patients with a clinical diagnosis of non-degenerative parkinsonism or tremor and a visually normal DATSCAN®. Caudate nucleus (C), putamen (P), and striatum (S) uptake values, C/P ratios, and asymmetry indexes (AI) were calculated using semi-quantitative methods. Outcomes were assessed according to age and gender, and reference limits were established using the percentile approach. Results: A significant negative linear effect of age was found upon striatal nuclei uptake of 0.21–0.22 per decade (6.8 %/decade for striatum), whereas a potential gender influence proved unclear. Inferior reference limits were established at the 5th percentile. C/P ratios and AIs were not influenced by age or gender, and superior reference limits were set at the 95th percentile. Conclusions: We here propose a convenient approach to calculate site-specific reference limits for DaTSCAN® outcomes not requiring scanning healthy controls. The method appears to yield robust values that range within nearly identical limits as those obtained in healthy subjects

Synthesis and electronic properties of polycyclic aromatic hydrocarbons doped with phosphorus and sulfur

International audienc

Intensity-Based Registration of Freehand 3D Ultrasound and CT-scan Images of the Kidney

This paper presents a method to register a pre-operative Computed-Tomography (CT) volume to a sparse set of intra-operative Ultra-Sound (US) slices. In the context of percutaneous renal puncture, the aim is to transfer planning information to an intra-operative coordinate system. The spatial position of the US slices is measured by optically localizing a calibrated probe. Assuming the reproducibility of kidney motion during breathing, and no deformation of the organ, the method consists in optimizing a rigid 6 Degree Of Freedom (DOF) transform by evaluating at each step the similarity between the set of US images and the CT volume. The correlation between CT and US images being naturally rather poor, the images have been preprocessed in order to increase their similarity. Among the similarity measures formerly studied in the context of medical image registration, Correlation Ratio (CR) turned out to be one of the most accurate and appropriate, particularly with the chosen non-derivative minimization scheme, namely Powell-Brent's. The resulting matching transforms are compared to a standard rigid surface registration involving segmentation, regarding both accuracy and repeatability. The obtained results are presented and discussed