Total cross sections for transfer ionization in fast ion-helium collisions

The effects of electron correlation and second-order terms on theoretical total cross sections of transfer ionization in collisions of the helium atom with fast H+, He2+ and Li3+ ions are studied and reported. The total cross sections are calculated using highly correlated wavefunctions with expansion of the transition amplitude in the Born series through the second order. The results of these calculations are in sensible agreement with experimental data.

Observation of fast hydrogen atoms formed by ion bombarding of surfaces

We report on the observation of fast hydrogen atoms in a capacitively coupled RF reactor by optical emission spectroscopy. For the analysis we use the prominent H-alpha emission line of atomic hydrogen in combination with other lines from molecular hydrogen and argon. Several chaxacteristic emission structures can be identified. One of these structures is related to fast hydrogen atoms traveling from the surface of the powered electrode to the plasma bulk. From the appearance time within the RF period we conclude that this feature originates from ion bombardment of the electrode surface. Measured pressure dependencies and a simple model for the ion dynamics support this assumption.

CLUSTER LEED - A VERY FAST METHOD FOR SURFACE-STRUCTURE DETERMINATION

A very fast method, cluster low-energy electron diffraction (LEED) is proposed for LEED I-V spectral analysis, in which three appproximations are introduced: the small-atom approximation, omission of the structure factors, and truncation of higher order ( > 2) scattering events. The method has been tested using a total of four sets of I-V spectra calculated by fully dynamic LEED for (i) the simple overlayer system, O on Ni{100}, and (ii) the reconstructed system, Cu on W{100}, and also one set of experimental data from W{100}-c(2 X 2)-Cu. In each case the correct structural parameters are recovered. It is suggested that for complex systems cluster LEED provides an efficient fast route to trial structures, which could be refined by automated tenser LEED.

A Simple Model to Quantify Radiolytic Production following Electron Emission from Heavy-Atom Nanoparticles Irradiated in Liquid Suspensions

We present a simple model for a component of the radiolytic production of any chemical species due to electron emission from irradiated nanoparticles (NPs) in a liquid environment, provided the expression for the G value for product formation is known and is reasonably well characterized by a linear dependence on beam energy. This model takes nanoparticle size, composition, density and a number of other readily available parameters (such as X-ray and electron attenuation data) as inputs and therefore allows for the ready determination of this contribution. Several approximations are used, thus this model provides an upper limit to the yield of chemical species due to electron emission, rather than a distinct value, and this upper limit is compared with experimental results. After the general model is developed we provide details of its application to the generation of HO(•) through irradiation of gold nanoparticles (AuNPs), a potentially important process in nanoparticle-based enhancement of radiotherapy. This model has been constructed with the intention of making it accessible to other researchers who wish to estimate chemical yields through this process, and is shown to be applicable to NPs of single elements and mixtures. The model can be applied without the need to develop additional skills (such as using a Monte Carlo toolkit), providing a fast and straightforward method of estimating chemical yields. A simple framework for determining the HO(•) yield for different NP sizes at constant NP concentration and initial photon energy is also presented.

Solid acid-catalyzed dehydration/Beckmann rearrangement of aldoximes: towards high atom efficiency green processes

Rare earth metal ion exchanged (La3+, Ce3+, RE3+) KFAU-Y zeolites were prepared by simple ion-exchange methods and have been characterized using different physico-chemical techniques. In this paper a novel application of solid acid catalysts in the dehydration/ Beckmann rearrangement of aldoximes; benzaldoxime and 4-methoxybenzaldoxime is reported. Dehydration/Beckmann rearrangement reactions of benzaldoxime and 4-methoxybenzaldoxime is carried out in a continuous down flow reactor at 473K. 4-Methoxybenzaldoxime gave both Beckmann rearrangement product (4-methoxyphenylformamide) and dehydration product (4-methoxybenzonitrile) in high overall yields. The difference in behavior of the aldoximes is explained in terms of electronic effects. The production of benzonitrile was near quantitative under heterogeneous reaction conditions. The optimal protocol allows nitriles to be synthesized in good yields through the dehydration of aldoximes. Time on stream studies show a fast decline in the activity of the catalyst due to neutralization of acid sites by the basic reactant and product molecules.

A possible stellar metallic enhancement in post-T Tauri stars by a planetesimal bombardment

The photospheres of stars hosting planets have larger metallicity than stars lacking planets. This could be the result of a metallic star contamination produced by the bombarding of hydrogen-deficient solid bodies. In the present work we study the possibility of an earlier metal enrichment of the photospheres by means of impacting planetesimals during the first 20-30 Myr. Here we explore this contamination process by simulating the interactions of an inward migrating planet with a disc of planetesimal interior to its orbit. The results show the percentage of planetesimals that fall on the star. We identified the dependence of the planet's eccentricity (e(p)) and time-scale of migration (tau) on the rate of infalling planetesimals. For very fast migrations (tau= 10(2) and 10(3) yr) there is no capture in mean motion resonances, independently of the value of e(p). Then, due to the planet's migration the planetesimals suffer close approaches with the planet and more than 80 per cent of them are ejected from the system. For slow migrations (tau= 10(5)and 10(6) yr) the percentage of collisions with the planet decreases with the increase of the planet's eccentricity. For e(p) = 0 and 0.1 most of the planetesimals were captured in the 2:1 resonance and more than 65 per cent of them collided with the star. Whereas migration of a Jupiter mass planet to very short pericentric distances requires unrealistic high disc masses, these requirements are much smaller for smaller migrating planets. Our simulations for a slowly migrating 0.1 M-Jupiter planet, even demanding a possible primitive disc three times more massive than a primitive solar nebula, produces maximum [Fe/H] enrichments of the order of 0.18 dex. These calculations open possibilities to explain hot Jupiter exoplanet metallicities.

Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints

Background Tools to explore large compound databases in search for analogs of query molecules provide a strategically important support in drug discovery to help identify available analogs of any given reference or hit compound by ligand based virtual screening (LBVS). We recently showed that large databases can be formatted for very fast searching with various 2D-fingerprints using the city-block distance as similarity measure, in particular a 2D-atom pair fingerprint (APfp) and the related category extended atom pair fingerprint (Xfp) which efficiently encode molecular shape and pharmacophores, but do not perceive stereochemistry. Here we investigated related 3D-atom pair fingerprints to enable rapid stereoselective searches in the ZINC database (23.2 million 3D structures). Results Molecular fingerprints counting atom pairs at increasing through-space distance intervals were designed using either all atoms (16-bit 3DAPfp) or different atom categories (80-bit 3DXfp). These 3D-fingerprints retrieved molecular shape and pharmacophore analogs (defined by OpenEye ROCS scoring functions) of 110,000 compounds from the Cambridge Structural Database with equal or better accuracy than the 2D-fingerprints APfp and Xfp, and showed comparable performance in recovering actives from decoys in the DUD database. LBVS by 3DXfp or 3DAPfp similarity was stereoselective and gave very different analogs when starting from different diastereomers of the same chiral drug. Results were also different from LBVS with the parent 2D-fingerprints Xfp or APfp. 3D- and 2D-fingerprints also gave very different results in LBVS of folded molecules where through-space distances between atom pairs are much shorter than topological distances. Conclusions 3DAPfp and 3DXfp are suitable for stereoselective searches for shape and pharmacophore analogs of query molecules in large databases. Web-browsers for searching ZINC by 3DAPfp and 3DXfp similarity are accessible at www.gdb.unibe.ch webcite and should provide useful assistance to drug discovery projects.

Particle tracking at cryogenic temperatures: the Fast Annihilation Cryogenic Tracking (FACT) detector for the AEgIS antimatter gravity experiment

The AEgIS experiment is an interdisciplinary collaboration between atomic, plasma and particle physicists, with the scientific goal of performing the first precision measurement of the Earth's gravitational acceleration on antimatter. The principle of the experiment is as follows: cold antihydrogen atoms are synthesized in a Penning-Malmberg trap and are Stark accelerated towards a moiré deflectometer, the classical counterpart of an atom interferometer, and annihilate on a position sensitive detector. Crucial to the success of the experiment is an antihydrogen detector that will be used to demonstrate the production of antihydrogen and also to measure the temperature of the anti-atoms and the creation of a beam. The operating requirements for the detector are very challenging: it must operate at close to 4 K inside a 1 T solenoid magnetic field and identify the annihilation of the antihydrogen atoms that are produced during the 1 μs period of antihydrogen production. Our solution—called the FACT detector—is based on a novel multi-layer scintillating fiber tracker with SiPM readout and off the shelf FPGA based readout system. This talk will present the design of the FACT detector and detail the operation of the detector in the context of the AEgIS experiment.

The interaction of fast neutrons with shielding and fusion blanket materials

In the present work the neutron emission spectra from a graphite cube, and from natural uranium, lithium fluoride, graphite, lead and steel slabs bombarded with 14.1 MeV neutrons were measured to test nuclear data and calculational methods for D - T fusion reactor neutronics. The neutron spectra measured were performed by an organic scintillator using a pulse shape discrimination technique based on a charge comparison method to reject the gamma rays counts. A computer programme was used to analyse the experimental data by the differentiation unfolding method. The 14.1 MeV neutron source was obtained from T(d,n)4He reaction by the bombardment of T - Ti target with a deuteron beam of energy 130 KeV. The total neutron yield was monitored by the associated particle method using a silicon surface barrier detector. The numerical calculations were performed using the one-dimensional discrete-ordinate neutron transport code ANISN with the ZZ-FEWG 1/ 31-1F cross section library. A computer programme based on Gaussian smoothing function was used to smooth the calculated data and to match the experimental data. There was general agreement between measured and calculated spectra for the range of materials studied. The ANISN calculations carried out with P3 - S8 calculations together with representation of the slab assemblies by a hollow sphere with no reflection at the internal boundary were adequate to model the experimental data and hence it appears that the cross section set is satisfactory and for the materials tested needs no modification in the range 14.1 MeV to 2 MeV. Also it would be possible to carry out a study on fusion reactor blankets, using cylindrical geometry and including a series of concentric cylindrical shells to represent the torus wall, possible neutron converter and breeder regions, and reflector and shielding regions.

Promoting sustainable urban development in fast growing city-regions : practices from Kuala Lumpur and Hong Kong

The Asia‐Pacific region is characterised by rapid population growth and urbanisation. These trends often result in an increasing consumption of land, which in turn lead to spatially expansive and discontinuous urban development. As a consequence, local communities and the environment face strong pressures. Many cities in the region have developed policies to tackle the issue of rapid growth and its associated consequences, for example climate change. The broad aim of this paper is to identify the nature, trends and strategies of growth management in major Asia‐Pacific city‐regions, and their implications for natural resource management and infrastructure provision. More specifically, this research seeks to provide insights on sustainable urban development practice, particularly on the promotion of compact urbanisation within the Asia‐Pacific’s fastest growing regions. The methodology of the paper includes a detailed literature review and a comparative analysis of existing strategies and policies. The literature review focuses on the key concepts related to sustainable urban growth management. It also includes existing applications of urban growth management approaches and planning information system in managing growth. Following the literature review, the paper undertakes a comparative analysis of the strategies of major Asia‐Pacific city‐regions of Kuala Lumpur and Hong Kong in terms of their approaches to sustainable urban development. The findings of the paper provide a clear understanding of the necessity of sustainable urban development practices. It contributes to the development of a substantial base for further research. Ultimately, this research aims to shed light on sustainable urban development by providing insights on the management of growth, natural resources and urban infrastructures.

Topological SLAM Using Fast Vision Techniques

In this paper we propose a method for vision only topological simultaneous localisation and mapping (SLAM). Our approach does not use motion or odometric information but a sequence of colour histograms from visited places. In particular, we address the perceptual aliasing problem which occurs using external observations only in topological navigation. We propose a Bayesian inference method to incrementally build a topological map by inferring spatial relations from the sequence of observations while simultaneously estimating the robot's location. The algorithm aims to build a small map which is consistent with local adjacency information extracted from the sequence measurements. Local adjacency information is incorporated to disambiguate places which otherwise would appear to be the same. Experiments in an indoor environment show that the proposed technique is capable of dealing with perceptual aliasing using visual observations only and successfully performs topological SLAM.

Foldback current control for a DG to achieve Fast Arc Extinction in a distribution network

The distribution network reliability can be increased if distributed generators (DGs) are allowed to operate in both grid-connected and islanded operations when the network has a high DG penetration level. However, the current utility regulations do not allow for the islanded operation. The arc faults are the one of the major issues preventing the islanded operation, since the arc will not extinguish if the DGs are not disconnected. In this paper, the effect of a converter interfaced DG on an arc fault is investigated by considering different control strategies for the converter. The foldback current control characteristic is proposed to a converter interfaced DG to achieve quick arc extinction and self-restoration without disconnecting the DG in the event of an arc fault. The results are validated through PSCAD/EMTDC simulations.