Application of the Schwinger multichannel method to multichannel studies of electronically inelastic electron-molecule collisions

We have applied the Schwinger Multichannel Method(SMC) to the study of electronically inelastic, low energy electron-molecule collisions. The focus of these studies has been the assessment of the importance of multichannel coupling to the dynamics of these excitation processes. It has transpired that the promising quality of results realized in early SMC work on such inelastic scattering processes has been far more difficult to obtain in these more sophisticated studies.

We have attempted to understand the sources of instability of the SMC method which are evident in these multichannel studies. Particular instances of such instability have been considered in detail, which indicate that linear dependence, failure of the separable potential approximation, and difficulties in converging matrix elements involving recorrelation or Q-space terms all conspire to complicate application of the SMC method to these studies. A method involving singular value decomposition(SVD) has been developed to, if not resolve these problems, at least mitigate their deleterious effects on the computation of electronically inelastic cross sections.

In conjunction with this SVD procedure, the SMC method has been applied to the study of the H_2 , H_2O, and N_2 molecules. Rydberg excitations of the first two molecules were found to be most sensitive to multichannel coupling near threshold. The (3σ_g → 1π_g ) and (1π_u → 1π_g) valence excitations of the N_2 molecule were found to be strongly influenced by the choice of channel coupling scheme at all collision energies considered in these studies.

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).

The electron-furfural scattering dynamics for 63 energetically open electronic states

We report on integral-, momentum transfer-and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N-open) at either the static-exchange (N-open ch-SE) or the static-exchange-plus-polarisation (N-open ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections. (C) 2016 AIP Publishing LLC.

Inelastic bending capacity of LiteSteel Beams

Australian manufacturers recently developed a new mono-symmetric cold-formed steel hollow flange channel section known as LiteSteel Beam. The innovative LSB sections with rectangular flanges are currently being used as floor joists and bearers in buildings. In order to assess their behaviour and section moment capacity including the presence of any inelastic reserve bending capacity, 20 section moment capacity tests were conducted in this study. Test results were compared with the section moment capacities predicted by the steel design codes. Although the current cold-formed steel design rules generally limit the section moment capacities to their first yield moments, test results showed that inelastic reserve bending capacity was present in the compact and non-compact LSB sections. The results have shown that suitable modifications to the current design rules are needed to allow the inclusion of available inelastic bending capacities of LSBs in design.

Sensitivity of peak positions to flight-path parameters in a deep-inelastic scattering neutron TOF spectrometer

The effects of small changes in flight-path parameters (primary and secondary flight paths, detector angles), and of displacement of the sample along the beam axis away from its ideal position, are examined for an inelastic time-of-flight (TOF) neutron spectrometer, emphasising the deep-inelastic regime. The aim was to develop a rational basis for deciding what measured shifts in the positions of spectral peaks could be regarded as reliable in the light of the uncertainties in the calibrated flight-path parameters. Uncertainty in the length of the primary or secondary flight path has the least effect on the positions of the peaks of H, D and He, which are dominated by the accuracy of the calibration of the detector angles. This aspect of the calibration of a TOF spectrometer therefore demands close attention to achieve reliable outcomes where the position of the peaks is of significant scientific interest and is discussed in detail. The corresponding sensitivities of the position of peak of the Compton profile, J(y), to flight-path parameters and sample position are also examined, focusing on the comparability across experiments of results for H, D and He. We show that positioning the sample to within a few mm of the ideal position is required to ensure good comparability between experiments if data from detectors at high forward angles are to be reliably interpreted.

Multiple scattering in deep inelastic neutron scattering : Monte Carlo simulations and experiments at the ISIS eVS inverse geometry spectrometer

A procedure for the evaluation of multiple scattering contributions is described, for deep inelastic neutron scattering (DINS) studies using an inverse geometry time-of-flight spectrometer. The accuracy of a Monte Carlo code DINSMS, used to calculate the multiple scattering, is tested by comparison with analytic expressions and with experimental data collected from polythene, polycrystalline graphite and tin samples. It is shown that the Monte Carlo code gives an accurate representation of the measured data and can therefore be used to reliably correct DINS data.

Calibration of the electron volt spectrometer, a deep inelastic neutron scattering spectrometer at the ISIS pulsed neutron spallation source

The electron Volt Spectrometer (eVS) is an inverse geometry filter difference spectrometer that has been optimised to measure the single atom properties of condensed matter systems using a technique known as Neutron Compton Scattering (NCS) or Deep Inelastic Neutron Scattering (DINS). The spectrometer utilises the high flux of epithermal neutrons that are produced by the ISIS neutron spallation source enabling the direct measurement of atomic momentum distributions and ground state kinetic energies. In this paper the procedure that is used to calibrate the spectrometer is described. This includes details of the method used to determine detector positions and neutron flight path lengths as well as the determination of the instrument resolution. Examples of measurements on 3 different samples are shown, ZrH2, 4He and Sn which show the self-consistency of the calibration procedure.

Calibration of the electron volt spectrometer, a deep inelastic neutron scattering spectrometer at the ISIS pulsed neutron spallation source

The electron Volt Spectrometer (eVS) is an inverse geometry filter difference spectrometer that has been optimised to measure the single atom properties of condensed matter systems using a technique known as Neutron Compton Scattering (NCS) or Deep Inelastic Neutron Scattering (DINS). The spectrometer utilises the high flux of epithermal neutrons that are produced by the ISIS neutron spallation source enabling the direct measurement of atomic momentum distributions and ground state kinetic energies. In this paper the procedure that is used to calibrate the spectrometer is described. This includes details of the method used to determine detector positions and neutron flight path lengths as well as the determination of the instrument resolution. Examples of measurements on 3 different samples are shown, ZrH2, 4He and Sn which show the self-consistency of the calibration procedure.

Universal active and reactive power control of electronically interfaced distributed generation sources in virtual power plants operating in gridconnected and islanding modes

The control paradigms of the distributed generation (DG) sources in the smart grid are realised by either utilising virtual power plant (VPP) or by employing MicroGrid structures. Both VPP and MicroGrid are presented with the problem of control of power flow between their comprising DG sources. This study depicts this issue for VPP and proposes a novel and improved universal active and reactive power flow controllers for three-phase pulse width modulated voltage source inverters (PWM-VSI) operating in the VPP environment. The proposed controller takes into account all cases of R-X relationship, thus allowing it to function in systems operating at high, medium (MV) and low-voltage (LV) levels. Also proposed control scheme for the first time in an inverter control takes into account the capacitance of the transmission line which is an important factor to accurately represent medium length transmission lines. This allows the proposed control scheme to be applied in VPP structures, where DG sources can operate at MV LV levels over a short/medium length transmission line. The authors also conducted small signal stability analysis of the proposed controller and compared it against the small signal study of the existing controllers.

Second-order inelastic analysis of composite framed structures based on the refined plastic hinge method

Composite steel-concrete structures experience non-linear effects which arise from both instability-related geometric non-linearity and from material non-linearity in all of their component members. Because of this, conventional design procedures cannot capture the true behaviour of a composite frame throughout its full loading range, and so a procedure to account for those non-linearities is much needed. This paper therefore presents a numerical procedure capable of addressing geometric and material non-linearities at the strength limit state based on the refined plastic hinge method. Different material non-linearity for different composite structural components such as T-beams, concrete-filled tubular (CFT) and steel-encased reinforced concrete (SRC) sections can be treated using a routine numerical procedure for their section properties in this plastic hinge approach. Simple and conservative initial and full yield surfaces for general composite sections are proposed in this paper. The refined plastic hinge approach models springs at the ends of the element which are activated when the surface defining the interaction of bending and axial force at first yield is reached; a transition from the first yield interaction surface to the fully plastic interaction surface is postulated based on a proposed refined spring stiffness, which formulates the load-displacement relation for material non-linearity under the interaction of bending and axial actions. This produces a benign method for a beam-column composite element under general loading cases. Another main feature of this paper is that, for members containing a point of contraflexure, its location is determined with a simple application of the method herein and a node is then located at this position to reproduce the real flexural behaviour and associated material non-linearity of the member. Recourse is made to an updated Lagrangian formulation to consider geometric non-linear behaviour and to develop a non-linear solution strategy. The formulation with the refined plastic hinge approach is efficacious and robust, and so a full frame analysis incorporating geometric and material non-linearity is tractable. By way of contrast, the plastic zone approach possesses the drawback of strain-based procedures which rely on determining plastic zones within a cross-section and which require lengthwise integration. Following development of the theory, its application is illustrated with a number of varied examples.

A simulation-based large deflection and inelastic analysis of steel frames under fire

This paper presents an accurate and robust geometric and material nonlinear formulation to predict structural behaviour of unprotected steel members at elevated temperatures. A fire analysis including large displacement effects for frame structures is presented. This finite element formulation of beam-column elements is based on the plastic hinge approach to model the elasto-plastic strain-hardening material behaviour. The Newton-Raphson method allowing for the thermal-time dependent effect was employed for the solution of the non-linear governing equations for large deflection in thermal history. A combined incremental and total formulation for determining member resistance is employed in this nonlinear solution procedure for the efficient modeling of nonlinear effects. Degradation of material strength with increasing temperature is simulated by a set of temperature-stress-strain curves according to both ECCS and BS5950 Part 8, which implicitly allows for creep deformation. The effects of uniform or non-uniform temperature distribution over the section of the structural steel member are also considered. Several numerical and experimental verifications are presented.

Inelastic finite element analysis of composite beams on the basis of the plastic hinge approach

This paper emphasizes material nonlinear effects on composite beams with recourse to the plastic hinge method. Numerous combinations of steel and concrete sections form arbitrary composite sections. Secondly, the material properties of composite beams vary remarkably across its section from ductile steel to brittle concrete. Thirdly, concrete is weak in tension, so composite section changes are dependent on load distribution. To this end, the plastic zone approach is convenient for inelastic analysis of composite sections that can evaluate member resistance, including material nonlinearities, by routine numerical integration with respect to every fiber across the composite section. As a result, many researchers usually adopt the plastic zone approach for numerical inelastic analyses of composite structures. On the other hand, the plastic hinge method describes nonlinear material behaviour of an overall composite section integrally. Consequently, proper section properties for use in plastic hinge spring stiffness are required to represent the material behaviour across the arbitrary whole composite section. In view of numerical efficiency and convergence, the plastic hinge method is superior to the plastic zone method. Therefore, based on the plastic hinge approach, how to incorporate the material nonlinearities of the arbitrary composite section into the plastic hinge stiffness formulation becomes a prime objective of the present paper. The partial shear connection in this paper is by virtue of the effective flexural rigidity as AISC 1993 [American Institute of Steel Construction (AISC). Load and resistance factor design specifications. 2nd ed., Chicago; 1993]. Nonlinear behaviour of different kinds of composite beam is investigated in this paper, including two simply supported composite beams, a cantilever and a two span continuous composite beam.