Laser light-scattering study of novel thermoplastics .1. Phenolphthalein poly(aryl ether ketone)

Five different molecular weight phenolphthalein poly(aryl ether ketone) (PEK-C) fractions in CHCl3 were studied by static and dynamic laser light scattering(LLS). The dynamic LLS revealed that the PEK-C samples contain some large polymer clusters. These large clusters can be removed by filtering the solution with a 0.1-mu m filter. We found that the persistence length of PEK-C in CHCl3 at 25 degrees C is similar to 2 nm and the Flory characteristic ratio, C-infinity is similar to 25. Our results showed that [R(g)(2)](1/2)(z) = (3.50+/-0.20) x 10(-2)M(w)(0.54+/-0.01) and [D] = (2.37+/-0.05) x 10(-4)M(w)(-0.55+/-0.01), with [R(g)(2)](1/2)(z), M(w), and [D] being the z-average radius of gyration, the weight-average molecular weight, and the z-average translational diffusion coefficient, respectively. A combination of static and dynamic LLS results enabled us to determine D = (2.20+/-0.10) x 10(-4)M(-0.555+/-0.015), where D and M correspond to monodisperse species. Using this calibration between D and M,we have determined molecular weight distributions of five PEK-C fractions from their corresponding translational diffusion coefficient distribution.

Review of inspection techniques based on the elastic and inelastic scattering of X-rays and their potential in the food and agricultural industry

C.R. Bull, R. Zwiggelaar and R.D. Speller, 'Review of inspection techniques based on the elastic and inelastic scattering of X-rays and their potential in the food and agricultural industry', Journal of Food Engineering 33 (1-2), 167-179 (1997)

Liquid alumina: detailed atomic coordination determined from neutron diffraction data using empirical potential structure refinement

Greaves, George; Jenkins, T.E.; Landron, C.; Hennet, L., (2001) 'Liquid alumina: detailed atomic coordination determined from neutron diffraction data using empirical potential structure refinement', Physical Review Letters 86 pp.4839-4842 RAE2008

Investigation of numerical atomic orbitals for first-principles calculations of the electronic and transport properties of silicon nanowire structures

This thesis is focused on the application of numerical atomic basis sets in studies of the structural, electronic and transport properties of silicon nanowire structures from first-principles within the framework of Density Functional Theory. First we critically examine the applied methodology and then offer predictions regarding the transport properties and realisation of silicon nanowire devices. The performance of numerical atomic orbitals is benchmarked against calculations performed with plane waves basis sets. After establishing the convergence of total energy and electronic structure calculations with increasing basis size we have shown that their quality greatly improves with the optimisation of the contraction for a fixed basis size. The double zeta polarised basis offers a reasonable approximation to study structural and electronic properties and transferability exists between various nanowire structures. This is most important to reduce the computational cost. The impact of basis sets on transport properties in silicon nanowires with oxygen and dopant impurities have also been studied. It is found that whilst transmission features quantitatively converge with increasing contraction there is a weaker dependence on basis set for the mean free path; the double zeta polarised basis offers a good compromise whereas the single zeta basis set yields qualitatively reasonable results. Studying the transport properties of nanowire-based transistor setups with p+-n-p+ and p+-i-p+ doping profiles it is shown that charge self-consistency affects the I-V characteristics more significantly than the basis set choice. It is predicted that such ultrascaled (3 nm length) transistors would show degraded performance due to relatively high source-drain tunnelling currents. Finally, it is shown the hole mobility of Si nanowires nominally doped with boron decreases monotonically with decreasing width at fixed doping density and increasing dopant concentration. Significant mobility variations are identified which can explain experimental observations.

Computational modeling of defects in nanoscale device materials

This PhD thesis concerns the computational modeling of the electronic and atomic structure of point defects in technologically relevant materials. Identifying the atomistic origin of defects observed in the electrical characteristics of electronic devices has been a long-term goal of first-principles methods. First principles simulations are performed in this thesis, consisting of density functional theory (DFT) supplemented with many body perturbation theory (MBPT) methods, of native defects in bulk and slab models of In0.53Ga0.47As. The latter consist of (100) - oriented surfaces passivated with A12O3. Our results indicate that the experimentally extracted midgap interface state density (Dit) peaks are not the result of defects directly at the semiconductor/oxide interface, but originate from defects in a more bulk-like chemical environment. This conclusion is reached by considering the energy of charge transition levels for defects at the interface as a function of distance from the oxide. Our work provides insight into the types of defects responsible for the observed departure from ideal electrical behaviour in III-V metal-oxidesemiconductor (MOS) capacitors. In addition, the formation energetics and electron scattering properties of point defects in carbon nanotubes (CNTs) are studied using DFT in conjunction with Green’s function based techniques. The latter are applied to evaluate the low-temperature, low-bias Landauer conductance spectrum from which mesoscopic transport properties such as the elastic mean free path and localization length of technologically relevant CNT sizes can be estimated from computationally tractable CNT models. Our calculations show that at CNT diameters pertinent to interconnect applications, the 555777 divacancy defect results in increased scattering and hence higher electrical resistance for electron transport near the Fermi level.

Waveguide QED: Many-body bound-state effects in coherent and Fock-state scattering from a two-level system

Strong coupling between a two-level system (TLS) and bosonic modes produces dramatic quantum optics effects. We consider a one-dimensional continuum of bosons coupled to a single localized TLS, a system which may be realized in a variety of plasmonic, photonic, or electronic contexts. We present the exact many-body scattering eigenstate obtained by imposing open boundary conditions. Multiphoton bound states appear in the scattering of two or more photons due to the coupling between the photons and the TLS. Such bound states are shown to have a large effect on scattering of both Fock- and coherent-state wave packets, especially in the intermediate coupling-strength regime. We compare the statistics of the transmitted light with a coherent state having the same mean photon number: as the interaction strength increases, the one-photon probability is suppressed rapidly, and the two- and three-photon probabilities are greatly enhanced due to the many-body bound states. This results in non-Poissonian light. © 2010 The American Physical Society.

Neutron quasi-elastic scattering in disordered solids: a Monte Carlo study of metal-hydrogen systems

The dynamic structure factor of neutron quasi-elastic scattering has been calculated by Monte Carlo methods for atoms diffusing on a disordered lattice. The disorder includes not only variation in the distances between neighbouring atomic sites but also variation in the hopping rate associated with each site. The presence of the disorder, particularly the hopping rate disorder, causes changes in the time-dependent intermediate scattering function which translate into a significant increase in the intensity in the wings of the quasi-elastic spectrum as compared with the Lorentzian form. The effect is particularly marked at high values of the momentum transfer and at site occupancies of the order of unity. The MC calculations demonstrate how the degree of disorder may be derived from experimental measurements of the quasi-elastic scattering. The model structure factors are compared with the experimental quasi-elastic spectrum of an amorphous metal-hydrogen alloy.

Positronium scattering by Ne, Ar, Kr and Xe in the frozen target approximation

A full-electron coupled-state treatment of positronium (Ps)- inert gas scattering is developed within the context of the frozen target approximation. Calculations are performed for Ps(Is) scattering by Ne and Ar in the impact energy range 0-40 eV using coupled pseudostate expansions consisting of nine and 22 Ps states. The purpose of the pseudostates is primarily to represent ionization of the Ps which is found to be a major process at the higher energies. First Born estimates of target excitation are used to complement the frozen target results. The available experimental data are discussed in detail. It is pointed out that the very low energy measurements (less than or equal to2 eV) correspond to the momentum transfer cross section sigma(mom) and not to the elastic cross section sigma(el). Calculation shows that sigma(mom), and sigma(el) diverge very rapidly with increasing energy and consequently comparisons of the low-energy data with ITel can be very misleading. Agreement between the calculations and the low-energy measurements of anion as well;as higher energy (greater than or equal to15 eV) beam measurements of the total cross section, is less than satisfactory. Results for Ps(1s) scattering by Kr and Xe in the static-exchange approximation are also presented.

Importance of the H- channel in Ps-H scattering

It is shown that virtual H- formation has a profound effect upon low-energy Ps(1s)-H(1s) scattering, yet H- formation only accounts for about 10% of the total cross section just above threshold. Infinite series of Rydberg resonances converging on to the H- formation threshold are seen.

Positron scattering by the negative hydrogen ion

Results are presented for e(+) scattering by H- in the impact energy range 0less than or equal toE(0)less than or equal to10 eV. These include integrated cross sections for Ps formation in the 1s, 2s, and 2p states, as well as in an aggregate of states with ngreater than or equal to3, and for direct ionization. Differential cross sections for Ps formation in the 1s, 2s, and 2p states are also exhibited. The calculations are based on a coupled pseudostate approach employing 19 Ps pseudostates centered on the e(+). It is found that Ps formation in the 2p state dominates that in the 1s or 2s states below 8 eV, that formation in states with ngreater than or equal to3 exceeds the sum of the n=1 and n=2 cross sections above 2.5 eV, and that direct ionization outstrips total Ps formation above 6.3 eV. The threshold law (E-0-->0) for exothermic Ps formation, which includes the cases Ps(1s), Ps(2s), and Ps(2p), is shown to be 1/E-0.

Atomic collisions involving positrons

In this short review we look at bound states, positron-atom scattering. positronium-atom scattering. positronium-positronium scattering, cold antihydrogen and annihilation. (c) 2005 Published by Elsevier B.V.

Virtual state scattering with cold electrons: para-xylene and para-difluorobenzene

The scattering of electrons with kinetic energies down to a few meV by para-xylene and para-difluorobenzene has been observed experimentally with an electron beam energy resolution of 0.95 to 1.5 meV (full width half maximum). At low electron energies the collisions can be considered as cold scattering events because the de Broglie wavelength of the electron is considerably larger than the target dimensions. The scattering cross sections measured rise rapidly at low energy due to virtual state scattering. The nature of this scattering process is discussed using s- and p-wave phase shifts derived from the experimental data. Scattering lengths are derived of, respectively, -9.5+/-0.5 and -8.0+/-0.5 a.u. for para-xylene and para-difluorobenzene. The virtual state effect is interpreted in terms of nuclear diabatic and partially adiabatic models, involving the electronic and vibronic symmetries of the unoccupied orbitals in the target species. The concept of direct and indirect virtual state scattering is introduced, through which the present species, in common with carbon dioxide and benzene, scatter through an indirect virtual state process, whereas other species, such as perfluorobenzene, scatter through a direct process. (C) 2005 American Institute of Physics.

Quantum manifestations of scattering orbits in the scaled spectrum of a non-hydrogenic atom in crossed fields

Evidence for scattering closed orbits for the Rydberg electron of the singly excited helium atom in crossed electric and magnetic fields at constant scaled energy and constant scaled electric field strength has been found through a quantum calculation of the photo-excitation spectrum. A particular 3D scattering orbit in a mixed regular and chaotic region has been investigated and the hydrogenic 3D closed orbits composing it identified. To the best of our knowledge, this letter reports the first quantum calculation of the scaled spectrum of a non- hydrogenic atom in crossed fields.

Computational challenges in atomic, molecular and optical physics

Six challenges are discussed. These are the laser-driven helium atom; the laser-driven hydrogen molecule and hydrogen molecular ion: electron scattering (with ionization) from one-electron atoms; the vibrational and rotational structure of molecules such as H-3(+) and water at their dissociation limits; laser- heated clusters; and quantum degeneracy and Bose-Einstein condensation. The first four concern fundamental few-body systems where use of high-performance computing (HPC) is currently making possible accurate modelling from first principles. This leads to reliable predictions and support for laboratory experiment as well as true understanding of the dynamics. Important aspects of these challenges addressable only via a terascale facility are set out. Such a facility makes the last two challenges in the above list meaningfully accessible for the first time, and the scientific interest together with the prospective role for HPC in these is emphasized.

Correlated electron-ion dynamics: the excitation of atomic motion by energetic electrons

Correlated electron-ion dynamics (CEID) is an extension of molecular dynamics that allows us to introduce in a correct manner the exchange of energy between electrons and ions. The formalism is based on a systematic approximation: small amplitude moment expansion. This formalism is extended here to include the explicit quantum spread of the ions and a generalization of the Hartree-Fock approximation for incoherent sums of Slater determinants. We demonstrate that the resultant dynamical equations reproduce analytically the selection rules for inelastic electron-phonon scattering from perturbation theory, which control the mutually driven excitations of the two interacting subsystems. We then use CEID to make direct numerical simulations of inelastic current-voltage spectroscopy in atomic wires, and to exhibit the crossover from ionic cooling to heating as a function of the relative degree of excitation of the electronic and ionic subsystems.