Force Constant Calculations Using the “Simplex” Method Application to Imidazolidinetrione (Parabanic Acid)

With the object to improve the results, of least squares refinement of force constants the authors propose an iterative procedure using the “simplex” system and the invariants of similarity. These invariants are calculated by a special way without determination of roots. This method has been applied with satisfaction to parabanic acid.     

Observation of a new χ(b) state in radiative transitions to Υ(1S) and Υ(2S) at ATLAS

The χ(b)(nP) quarkonium states are produced in proton-proton collisions at the Large Hadron Collider at sqrt[s] = 7 TeV and recorded by the ATLAS detector. Using a data sample corresponding to an integrated luminosity of 4.4 fb(-1), these states are reconstructed through their radiative decays to Υ(1S,2S) with Υ → μ+ μ-. In addition to the mass peaks corresponding to the decay modes χ(b)(1P,2P) → Υ(1S)γ, a new structure centered at a mass of 10.530 ± 0.005(stat) ± 0.009(syst) GeV is also observed, in both the Υ(1S)γ and Υ(2S)γ decay modes. This structure is interpreted as the χ(b)(3P) system.     

The “Peierls stress” for pure metals (evidence that it is negligible)

It is argued that the “Peierls stress” for dislocations in pure metal crystals is negligible. The resistance to dislocation motion is not quasistatic but viscous. Direct observations of the viscous behaviour are cited and internal friction measurements are mentioned. The measured viscosity coefficients are very small (less than?mPa?s). It is pointed out that the yield points of pure metals are not associated with Peierls stresses but with the interaction of the stress dependences of dislocation velocities and the kinetics of dislocation multiplication. The negligible values of the stresses needed to move dislocations are rationalized in terms of the small dependence of the cohesive energies of simple metals on their atomic patterns.     

“Wetting” Phase Transitions by the Second Solid Phase for Linear Defects (Grain Boundary Triple Junctions)

JETP Letters - In this work, the wetting phase transition of grain boundaries (GBs) and their triple junctions (GB TJs) by the second solid phase in the magnesium-based alloy EZ33A is studied. The...     

The Locally Conservative Galerkin (LCG) Method — a Discontinuous Methodology Applied to a Continuous Framework

This paper presents a comprehensive overview of the element-wise locally conservative Galerkin (LCG) method. The LCG method was developed to find a method that had the advantages of the discontinuous Galerkin methods, without the large computational and memory requirements. The initial application of the method is discussed, to the simple scalar transient convection-diffusion equation, along with its extension to the Navier-Stokes equations utilising the Characteristic Based Split (CBS) scheme. The element-by-element solution approach removes the standard finite element assembly necessity, with an face flux providing continuity between these elemental subdomains. This face flux provides explicit local conservation and can be determined via a simple small post-processing calculation. The LCG method obtains a unique solution from the elemental contributions through the use of simple averaging. It is shown within this paper that the LCG method provides equivalent solutions to the continuous (global) Galerkin method for both steady state and transient solutions. Several numerical examples are provided to demonstrate the abilities of the LCG method.     

Multiscale simulation from atomistic to continuum – coupling molecular dynamics (MD) with the material point method (MPM)

A new multiscale simulation approach is introduced that couples atomistic-scale simulations using molecular dynamics (MD) with continuum-scale simulations using the recently developed material point method (MPM). In MPM, material continuum is represented by a finite collection of material points carrying all relevant physical characteristics, such as mass, acceleration, velocity, strain and stress. The use of material points at the continuum level provides a natural connection with the atoms in the lattice at the atomistic scale. A hierarchical mesh refinement technique in MPM is presented to scale down the continuum level to the atomistic level, so that material points at the fine level in MPM are allowed to directly couple with the atoms in MD. A one-to-one correspondence of MD atoms and MPM points is used in the transition region and non-local elastic theory is used to assure compatibility between MD and MPM regions, so that seamless coupling between MD and MPM can be accomplished. A silicon single crystal under uniaxial tension is used in demonstrating the viability of the technique. A Tersoff-type, three-body potential was used in the MD simulations. The coupled MD/MPM simulations show that silicon under nanometric tension experiences, with increasing elongation in elasticity, dislocation generation and plasticity by slip, void formation and propagation, formation of amorphous structure, necking, and final rupture. Results are presented in terms of stress–strain relationships at several strain rates, as well as the rate dependence of uniaxial material properties. This new multiscale computational method has potential for use in cases where a detailed atomistic-level analysis is necessary in localized spatially separated regions whereas continuum mechanics is adequate in the rest of the material.     

Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Zn-like sequence from Z=48 to 54

The 4s4p excitation energies and the 4s2-4s4p E1 transitions for zinc-like ions from Z=48 to 54 are calculated by the multi-configuration Dirac-Hartree-Fock (MCDHF) method in this paper. The results for fine-structure energy levels, wavelengths and lifetimes between Z = 48 (Cd) and Z = 54 (Xe) are presented and compared with other theoretical and experimental results. The calculated values including core-valence correlation are found to be very similar to other theoretical and experimental values. We believe that our calculated values can guide experimentalists in identifying the fine-structure levels in their future work.     

Emanations and “induced” radioactivity: From mystery to (mis)use

Radon, Rn; atomic number Z=85; is a (gaseous) chemical element of which no stable but only radioactive isotopes exist. Three of them, namely actinon (²¹⁹Rn), thoron (²²⁰Rn) and radon (²²²Rn) are the decay products of naturally occurring radioisotopes of radium:²²³Ra,²²⁴Ra and²²⁶Ra, respectively. The natural Rn isotopes were discovered within the period 1899–1902 and at that time referred to as emanations because they came out (emanated) of sources/materials containing actinium, thorium and radium, respectively. The (somewhat mysterious) emanations appeared to disintegrate into radioactive decay products which by depositing at solid surfaces gave rise to “induced” radioactivity i.e. radioactive substances with various half-lives. Following the discovery of the emanations the volume of the research involving them and their disintegration products grew steeply. The identity of a number of these radioactive products was soon established. Radium- emanation was soon used as a source of RaD (²¹⁰Pb) to be applied as an “indicator” (radiotracer) for lead in a study on the solubility of lead sulphide and lead chromate. Moreover, radium and its emanation were introduced into the medical practice. Inhaling radon and drinking radon-containing water became an accepted medicinal use (or misuse?) of that gas. Shortly after the turn of the century, the healing (?) action of natural springs (spas) was attributed to their radium emanation i.e. radon. Bathing in radioactive spring water and drinking it became very popular. Even today, bathing in radon-containing water is still a common medical treatment in Jáchymov, Czech Republic.     

Abilities of Antioxidants to Eliminate the Peroxyl Radical Derived from 2,2′-Azobis(2-Amidinopropane) Dihydrochloride (AAPH)

Electron spin resonance (ESR) of 5-(2,2-dimethyl-1,3-propoxy cyclophosphoryl)-5-methyl-1-pyrroline N-oxide (CYPMPO) spin adducts of free radicals derived from the UV irradiation of 2,2′-azobis(2-amidinopropane) dihydrochloride (AAPH) under rapid scanning condition was examined. The ESR signal obtained was the superposition of two spectra, the spin adduct of the alkoxyl radical [CYPMPO-ORa, Ra = C(CH₃)₂-C(⁺NH₂Cl^?)NH₂] and the peroxyl radical (CYPMPO-OORa). The decay rate of CYPMPO-OORa was 8,400 times that of CYPMPO-ORa. The order of the k _SB/k _ST values (the slope of the Stern–Volmer’s plot) for the peroxyl radical (RaOO·) was l-ascorbic acid > caffeic acid > rutin ~ Trolox ~ (+)-catechin ~ glutathione (reduced), which was almost the same order as that for the alkoxyl radical (RaO·). Though the k _SB/k _ST value of each antioxidant for the peroxyl radical was about half of that for the alkoxyl radical, the ratios of the values of antioxidants to that of trolox (the relative ORAC values) were almost the same between the peroxyl and alkoxyl radicals. The relative oxygen radical absorbance capacity (ORAC) values of polyphenols estimated by the ORAC-ESR assay using both peroxyl and alkoxyl radicals were smaller than those by the ORAC-FL assay.     

From the stress response function (back) to the sand pile “dip”

We relate the pressure dip observed at the bottom of a sand pile prepared by successive avalanches to the stress profile obtained on sheared granular layers in response to a localized vertical overload. We show that, within a simple anisotropic elastic analysis, the skewness and the tilt of the response profile caused by shearing provide a qualitative agreement with the sand pile dip effect. We conclude that the texture anisotropy produced by the avalanches is in essence similar to that induced by a simple shearing --albeit tilted by the angle of repose of the pile. This work also shows that this response function technique could be very well adapted to probe the texture of static granular packing.     

A System for Determination of Precise Isotopic Vapor Pressure Differences from —20 to 110 °C,including Temperature Control to 0·001 over that Range)

An experimental system for the precise measurement of small vapor pressure differences over the range —20 to 110°C is described.     

“Naked” Cronin effect in A + A collisions from SPS to RHIC

Baseline computations of the Cronin effect in nuclear collisions at energies spanning the SPS and the RHIC accelerators are performed in the Glauber-Eikonal model, which ascribes the effect to initial-state incoherent multiple parton scatterings. The model accounts very well for the mid-rapidity Cronin effect in hadron-nucleus collisions in the -200 GeV center of mass energy range, and will be extended to nucleus-nucleus collisions. The computations are performed under the assumption that the partons do not interact with the medium produced in the collision. Therefore, medium effects such as energy loss in a quark-gluon plasma may be detected and measured as deviations from the presented baseline computation of the “naked” Cronin effect.Received: 11 February 2005, Published online: 31 May 2005PACS: 12.38.Mh, 24.85. + p, 25.75.-q     

Erratum to: “Photonics of Zinc Complexes of 3,3′-Bis(dipyrrolylmethenes)”

Optics and Spectroscopy -