Low energy elastic and electronically inelastic electron scattering from biomolecules.

Reactions initiated by collisions with low-energy secondary electrons has been found to be the prominent mechanism toward the radiation damage on living tissues through DNA strand breaks. Now it is widely accepted that during the interaction with these secondary species the selective breaking of chemical bonds is triggered by dissociative electron attachment (DEA), that is, the capture of the incident electron and the formation of temporary negative ion states [1,2,3]. One of the approaches largely used toward a deeper understanding of the radiation damage to DNA is through modeling of DEA with its basic constituents (nucleotide bases, sugar and other subunits). We have tried to simplify this approach and attempt to make it comprehensible at a more fundamental level by looking at even simple molecules. Studies involving organic systems such as carboxylic acids, alcohols and simple ¯ve-membered heterocyclic compounds are taken as starting points for these understanding. In the present study we investigate the role played by elastic scattering and electronic excitation of molecules on electron-driven chemical processes. Special attention is focused on the analysis of the in°uence of polarization and multichannel coupling e®ects on the magnitude of elastic and electronically inelastic cross-sections. Our aim is also to investigate the existence of resonances in the elastic and electronically inelastic channels as well as to characterize them with respect to its type (shape, core-excited or Feshbach), symmetry and position. The relevance of these issues is evaluated within the context of possible applications for the modeling of discharge environments and implications in the understanding of mutagenic rupture of DNA chains. The scattering calculations were carried out with the Schwinger multichannel method (SMC) [4] and its implementation with pseudopotentials (SMCPP) [5] at di®erent levels of approximation for impact energies ranging from 0.5 eV to 30 eV. References [1] B. Boudai®a, P. Cloutier, D. Hunting, M. A. Huels and L. Sanche, Science 287, 1658 (2000). [2] X. Pan, P. Cloutier, D. Hunting and L. Sanche, Phys. Rev. Lett. 90, 208102 (2003). [3] F. Martin, P. D. Burrow, Z. Cai, P. Cloutier, D. Hunting and L. Sanche, Phys. Rev. Lett. 93, 068101 (2004). [4] K. Takatsuka and V. McKoy, Phys. Rev. A 24, 2437 (1981); ibid. Phys. Rev. A 30, 1734 (1984). [5] M. H. F. Bettega, L. G. Ferreira and M. A. P. Lima, Phys. Rev. A 47, 1111 (1993).

Relationship between elastic and mechanical properties of dental ceramics and their index of brittleness

The purpose of the study was to verify the effects of a number of materials' parameters (crystalline content; Young's modulus, E; biaxial flexure strength, sigma(i); Vickers hardness, VH; fracture toughness, K-Ic; fracture surface energy, gamma(f); and index of brittleness, B) on the brittleness of dental ceramics. Five commercial dental ceramics with different contents of glass phase and crystalline particles were studied: a vitreous porcelain (VM7/V), a porcelain with 16 vol% leucite particles (d.Sign/D), a glass-ceramic with 29 vol% leucite particles (Empress/E1), a glass-ceramic with 58 vol% lithium-disilicate needle-like particles (Empress 2/E2), and a glass-infiltrated alumina composite with 65 vol% crystals (In-Ceram Alumina/IC). Discs were constructed according to manufacturers' instructions, ground and polished to final dimensions (12 mm x 1.1 mm). Elastic constants were determined by ultrasonic pulse-echo method. sigma(i) was determined by piston-on-3-balls method in inert condition. VH was determined using 19.6 N load and K-Ic was determined by indentation strength method. gamma(f) was calculated from the Griffith-Irwin relation and B by the ratio of HV to K-Ic. IC and E2 showed higher values of sigma(i), E, K-Ic and gamma(f), and lower values of B compared to leucite-based glass-ceramic and porcelains. Positive correlations were observed for sigma(i) versus K-Ic, and K-Ic versus E-1/2, however, E did not show relationship with HV and B. The increase of crystalline phase content is beneficial to decrease the brittleness of dental ceramics by means of both an increase in fracture surface energy and a lowering in index of brittleness. (C) 2012 Elsevier Ltd and Techna Group Sri. All rights reserved.

Low-energy electron collisions with glycine

We report cross sections for elastic electron scattering by gas phase glycine (neutral form), obtained with the Schwinger multichannel method. The present results are the first obtained with a new implementation that combines parallelization with OpenMP directives and pseudopotentials. The position of the well known pi* shape resonance ranged from 2.3 eV to 2.8 eV depending on the polarization model and conformer. For the most stable isomer, the present result (2.4 eV) is in fair agreement with electron transmission spectroscopy assignments (1.93 +/- 0.05 eV) and available calculations. Our results also point out a shape resonance around 9.5 eV in the A' symmetry that would be weakly coupled to vibrations of the hydroxyl group. Since electron attachment to a broad and lower lying sigma* orbital located on the OH bond has been suggested the underlying mechanism leading to dissociative electron attachment at low energies, we sought for a shape resonance around similar to 4 eV. Though we obtained cross sections with the target molecule at the equilibrium geometry and with stretched OH bond lengths, least-squares fits to the calculated eigenphase sums did not point out signatures of this anion state (though, in principle, it could be hidden in the large background). The low energy (similar to 1 eV) integral cross section strongly scales as the bond length is stretched, and this could indicate a virtual state pole, since dipole supported bound states are not expected at the geometries addressed here. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3687345]

Effect of hydrogen bond formation on the elastic molecular scattering: a case study with methanol

Rayleigh optical activities of small hydrogen-bonded methanol clusters containing two to five molecules are reported. For the methanol trimer, tetramer, and pentamer both cyclic and linear structures are considered. After the geometry optimizations, the dipole moments and the dipole polarizabilities (mean, interaction, and anisotropic components) are calculated using HF, MP2 and DFT (B3LYP, B3P86 and BH&HLYP) with aug-cc-pVDZ extended basis set. The polarizabilities are used to analyse the depolarization ratios and the Rayleigh scattering activities. The variations in the activity and in the depolarization for Rayleigh scattered radiation with the increase in the cluster size for both cyclic and linear structures are analysed.

Analysis of elastic functionally graded materials under large displacements via high-order tetrahedral elements

The purpose of this study is to present a position based tetrahedral finite element method of any order to accurately predict the mechanical behavior of solids constituted by functionally graded elastic materials and subjected to large displacements. The application of high-order elements makes it possible to overcome the volumetric and shear locking that appears in usual homogeneous isotropic situations or even in non-homogeneous cases developing small or large displacements. The use of parallel processing to improve the computational efficiency, allows employing high-order elements instead of low-order ones with reduced integration techniques or strain enhancements. The Green-Lagrange strain is adopted and the constitutive relation is the functionally graded Saint Venant-Kirchhoff law. The equilibrium is achieved by the minimum total potential energy principle. Examples of large displacement problems are presented and results confirm the locking free behavior of high-order elements for non-homogeneous materials. (C) 2011 Elsevier B.V. All rights reserved.

Decoherence of quantum kinematical correlations: Elastic scattering of identical particles

We include the dynamics of the angular straggling process in the angular distributions of Mott scattering of heavy ions. We model the passage of an incoming nucleus through a target as a diffusion process. It is then possible to derive a simple and physically transparent expression for the angular dispersion due to the straggling. The angular dispersion should be folded with the theoretical Mott cross section to see its effect on the amplitude of the Mott oscillations. Our results agree very well with data of Pb-208 + Pb-208 scattering. We define the "classical" limit as the limit when the angular dispersion due to straggling becomes comparable with the Mott oscillation period and get the disappearance of quantum interference occurring at the limit 0.050 root xi Z(4)/E-3/2 >= 1, where xi stands for the target thickness, Z is the system's charge, and E is the center-of-mass energy. The experiments on lead are very close to this limit. We show that the kinematical correlations due to the identity of the particles is maintained, as it should be, and the action of the environment is to reduce the fringe visibility.

Heat conduction in a chain of harmonic and anharmonic oscillators under the presence of an energy conserving noise

Reproducing Fourier's law of heat conduction from a microscopic stochastic model is a long standing challenge in statistical physics. As was shown by Rieder, Lebowitz and Lieb many years ago, a chain of harmonically coupled oscillators connected to two heat baths at different temperatures does not reproduce the diffusive behaviour of Fourier's law, but instead a ballistic one with an infinite thermal conductivity. Since then, there has been a substantial effort from the scientific community in identifying the key mechanism necessary to reproduce such diffusivity, which usually revolved around anharmonicity and the effect of impurities. Recently, it was shown by Dhar, Venkateshan and Lebowitz that Fourier's law can be recovered by introducing an energy conserving noise, whose role is to simulate the elastic collisions between the atoms and other microscopic degrees of freedom, which one would expect to be present in a real solid. For a one-dimensional chain this is accomplished numerically by randomly flipping - under the framework of a Poisson process with a variable “rate of collisions" - the sign of the velocity of an oscillator. In this poster we present Langevin simulations of a one-dimensional chain of oscillators coupled to two heat baths at different temperatures. We consider both harmonic and anharmonic (quartic) interactions, which are studied with and without the energy conserving noise. With these results we are able to map in detail how the heat conductivity k is influenced by both anharmonicity and the energy conserving noise. We also present a detailed analysis of the behaviour of k as a function of the size of the system and the rate of collisions, which includes a finite-size scaling method that enables us to extract the relevant critical exponents. Finally, we show that for harmonic chains, k is independent of temperature, both with and without the noise. Conversely, for anharmonic chains we find that k increases roughly linearly with the temperature of a given reservoir, while keeping the temperature difference fixed.