Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices. Here, a periodic-dispersion corrected model of matrix embedding is used for the first time. We use PBE-D3 to determine the equilibrium structures and harmonic vibrational frequencies of carbon monoxide in interaction with small Ar clusters (CO–Arn, n = 1, 2, 3), with an Ar surface and embedded in an Ar matrix. Our results show a converging trend for both the vibrational frequencies and binding energies when going from the gas-phase to a fully periodic approach describing CO embedding in Ar. This trend is explained in terms of solvation effects, as CO is expected to alter the structure of the Ar matrix. Due to a competition between CO–Ar interactions and Ar–Ar interactions, perturbations caused by the presence of CO are found to extend over several Å in the matrix. Accordingly, it is mandatory to fully relax rare gas matrices when studying their interaction with embedded molecules. Moreover, we show that the binding energy per Ar is almost constant (∼−130 cm−1 atom−1) regardless of the environment of the CO molecule. Finally, we show that the concentration of the solute into the cold matrix influences the spectroscopic parameters of molecules embedded into cold matrices. We suggest hence that several cautions should be taken before comparing these parameters to gas phase measurements and to theoretical data of isolated species

Infinite Kinematic Self-Similarity and Perfect Fluid Spacetimes

Perfect fluid spacetimes admitting a kinematic self-similarity of infinite type are investigated. In the case of plane, spherically or hyperbolically symmetric space-times the field equations reduce to a system of autonomous ordinary differential equations. The qualitative properties of solutions of this system of equations, and in particular their asymptotic behavior, are studied. Special cases, including some of the invariant sets and the geodesic case, are examined in detail and the exact solutions are provided. The class of solutions exhibiting physical self-similarity are found to play an important role in describing the asymptotic behavior of the infinite kinematic self-similar models.Comment: 38 pages, 6 figures. Accepted for publication in General Relativity & Gravitatio

Formulas for Continued Fractions. An Automated Guess and Prove Approach

We describe a simple method that produces automatically closed forms for the coefficients of continued fractions expansions of a large number of special functions. The function is specified by a non-linear differential equation and initial conditions. This is used to generate the first few coefficients and from there a conjectured formula. This formula is then proved automatically thanks to a linear recurrence satisfied by some remainder terms. Extensive experiments show that this simple approach and its straightforward generalization to difference and $q$-difference equations capture a large part of the formulas in the literature on continued fractions.Comment: Maple worksheet attache

Localization, Coulomb interactions and electrical heating in single-wall carbon nanotubes/polymer composites

Low field and high field transport properties of carbon nanotubes/polymer composites are investigated for different tube fractions. Above the percolation threshold f_c=0.33%, transport is due to hopping of localized charge carriers with a localization length xi=10-30 nm. Coulomb interactions associated with a soft gap Delta_CG=2.5 meV are present at low temperature close to f_c. We argue that it originates from the Coulomb charging energy effect which is partly screened by adjacent bundles. The high field conductivity is described within an electrical heating scheme. All the results suggest that using composites close to the percolation threshold may be a way to access intrinsic properties of the nanotubes by experiments at a macroscopic scale.Comment: 4 pages, 5 figures, Submitted to Phys. Rev.

Persistence of pesticides in water from farm plots recently converted to organic farming

In Europe, the pervasive use of pesticides in agricultural areas has led to the deterioration of the quality of groundwater and surface water, resources earmarked for human consumption. The aim of the European Water Framework Directive 91/474 is to restore the “good ecological status” of surface water and to protect water that might be used for drinking water production by 2015. Interactions within the soil determine the fate of environmental pesticides. Water resource contamination may persist for a long time after the last use of pesticides (i.e., atrazine). Pesticide persistence is highly variable. The fate and persistence of pesticides in the environment depend on agricultural pesticide practices and on soil interactions, which are interrelated physical, chemical and biological processes that are often sitespecific. This study, which is taking place at INRA’s Mirecourt Experimental Station in the Lorraine region of France, will make it possible to evaluate the persistence and environmental resilience of pesticides in water from plots recently converted to organic farming, within the framework of the WFD. A database includes all pesticide practices from 1969 to 2004, the year of the last treatment. It is hoped that the Mirecourt study, five years after the end of pesticide use, will shed light on the long-term persistence of pesticides in water resources

Test beam measurement of the first prototype of the fast silicon pixel monolithic detector for the TT-PET project

The TT-PET collaboration is developing a PET scanner for small animals with 30 ps time-of-flight resolution and sub-millimetre 3D detection granularity. The sensitive element of the scanner is a monolithic silicon pixel detector based on state-of-the-art SiGe BiCMOS technology. The first ASIC prototype for the TT-PET was produced and tested in the laboratory and with minimum ionizing particles. The electronics exhibit an equivalent noise charge below 600 e- RMS and a pulse rise time of less than 2 ns, in accordance with the simulations. The pixels with a capacitance of 0.8 pF were measured to have a detection efficiency greater than 99% and, although in the absence of the post-processing, a time resolution of approximately 200 ps

Geometrical Frustration and Static Correlations in Hard-Sphere Glass Formers

We analytically and numerically characterize the structure of hard-sphere fluids in order to review various geometrical frustration scenarios of the glass transition. We find generalized polytetrahedral order to be correlated with increasing fluid packing fraction, but to become increasingly irrelevant with increasing dimension. We also find the growth in structural correlations to be modest in the dynamical regime accessible to computer simulations.Comment: 21 pages; part of the "Special Topic Issue on the Glass Transition

Universal Fluctuation of the Hall Conductance in the Random Magnetic Field

We show that the RMS fluctuation of the antisymmetric part of the Hall conductance of a planar mesoscopic metal in a random magnetic field with zero average is universal, of the order of $e^2/h$, independent of the amplitude of the random magnetic field and the diffusion coefficient even in the weak field limit. This quantity is exactly zero in the case of ordinary scalar disorder. We propose an experiment to measure this surprising effect, and also discuss its implications on the localization physics of this system. Our result applies to some other systems with broken time-reversal ({\bf T}) symmetry.Comment: 4 pages, Revtex 3.0; added the paragraph regarding applicability to other systems with broken T-invariance, misc. minor change