Computer-Aided Chemistry at Surrey — the way ahead

This article describes the objectives and rationale of the degree course in Computer-Aided Chemistry at the University of Surrey. The course, which is the first of its kind, represents a sharp break with the past in that industry was intimately involved in the early stages of the planning as well as providing subsequent support; furthermore, much of the teaching is done via a workshop approach. The course aims to produce high-calibre chemists, particularly of the analytical kind, with a firm foundation in computing and having benefited from the close collaboration and cooperation of industry

The application of ultrasonic NDT techniques in tribology

The use of ultrasonic reflection is emerging as a technique for studying tribological contacts. Ultrasonic waves can be transmitted non-destructively through machine components and their behaviour at an interface describes the characteristics of that contact. This paper is a review of the current state of understanding of the mechanisms of ultrasonic reflection at interfaces, and how this has been used to investigate the processes of dry rough surface contact and lubricated contact. The review extends to cover how ultrasound has been used to study the tribological function of certain engineering machine elements

Microwave cavity hidden sector photon threshold crossing

Hidden sector photons are a weakly interacting slim particle arising from an additional U(1) gauge symmetry predicted by many standard model extensions. We present and demonstrate a new experimental method using a single microwave cavity to search for hidden sector photons. Only photons with a great enough energy are able to oscillate into hidden sector photons of a particular mass. If our cavity is driven on resonance and tuned over the corresponding threshold frequency, there is an observable drop in the circulating power signifying the creation of hidden sector photons. This approach avoids the problems of microwave leakage and frequency matching inherent in photon regeneration techniques

Statistical-mechanical theory of ultrasonic absorption in molecular liquids

We present results of theoretical description of ultrasonic phenomena in molecular liquids. In particular, we are interested in the development of microscopical, i.e., statistical-mechanical framework capable to explain the long living puzzle of the excess ultrasonic absorption in liquids. Typically, ultrasonic wave in a liquid can be generated by applying the periodically alternating external pressure with the angular frequency that corresponds to the ultrasound. If the perturbation introduced by such process is weak - its statistical-mechanical treatment can be done with the use of the linear response theory. We treat the liquid as a system of interacting sites, so that all the response/aftereffect functions as well as the energy dissipation and generalized (wave-vector and frequency dependent) ultrasonic absorption coefficient are obtained in terms of familiar site-site static and time correlation functions such as static structure factors or intermediate scattering functions. To express the site-site intermediate scattering functions we refer to the site-site memory equations in the mode-coupling approximation for the first-order memory kernels, while equilibrium properties such as site-site static structure factors, direct and total correlation functions are deduced from the integral equation theory of molecular liquids known as RISM or one of its generalizations. All the formalism is phrased in a general manner, hence the obtained results are expected to work for arbitrary type of molecular liquid including simple, ionic, polar, and non-polar liquids.Comment: 14 pages, 1 eps-figure, RevTeX4-forma

The Influence of Sequence Variability and Dimerization on Mannose Binding in Monocot Mannose Binding Lectins

Abstract Motivation. A model of the lectin from Aloe arborescens was built by homology modeling. Docking studies with mannose were performed on this model and the known crystal structures of monocot mannose binding lectins from snowdrop and garlic. On the basis of these results association of monomers to form dimers is found to be necessary for successful binding of mannose by site III of these lectins, by providing the fourth strand of the -sheet that is a supporting edge for the site. From an analysis of the carbohydrate binding sites (I, II and III) of the above lectins and the docking studies, the mannose binding site I of aloe lectin is predicted to retain the ability to bind mannose with all of the key residues involved in binding unchanged. Site II and III lose residues specific for hydrogen bonding and are predicted to be unable to bind mannose. Aloe lectin monomers are shown to be able to associate as dimers but docking is still unsuccessful in site III. Method. Protein homology modeling and AutoDock docking studies were used in this study. Results. A homology model of aloe lectin was created by both manual and automatic methods and its ability to bind the natural substrate mannose was assessed by docking studies using the genetic algorithm approach in the AutoDock program. The results of the docking studies were correlated with those on lectins for which X-ray crystal data is known and rationalized in terms of specific mutations in the aloe lectin binding sites. Conclusions. Aloe lectin is predicted to be able to bind mannose in its site I binding site, unable to bind in site II because of key residue mutations and also unable to bind in site III

In situ H(2)S passivation of In(0.53)Ga(0.47)As/InP metal-oxide-semiconductor capacitors with atomic-layer deposited HfO(2) gate dielectric

We have studied an in situ passivation of In(0.53)Ga(0.47)As, based on H(2)S exposure (50-350 degrees C) following metal organic vapor phase epitaxy growth, prior to atomic layer deposition of HfO(2) using Hf[N(CH(3))(2)](4) and H(2)O precursors. X-ray photoelectron spectroscopy revealed the suppression of As oxide formation in air exposed InGaAs surfaces for all H(2)S exposure temperatures. Transmission electron microscopy analysis demonstrates a reduction of the interface oxide between the In(0.53)Ga(0.47)As epitaxial layer and the amorphous HfO(2) resulting from the in situ H(2)S passivation. The capacitance-voltage and current-voltage behavior of Pd/HfO(2)/In(0.53)Ga(0.47)As/InP structures demonstrates that the electrical characteristics of samples exposed to 50 degrees C H(2)S at the end of the metal-organic vapor-phase epitaxy In(0.53)Ga(0.47)As growth are comparable to those obtained using an ex situ aqueous (NH(4))(2)S passivation. (c) 2008 American Institute of Physics. (DOI: 10.1063/1.2829586

Diffusion of In0.53Ga0.47As elements through hafnium oxide during post deposition annealing

Diffusion of indium through HfO2 after post deposition annealing in N-2 or forming gas environments is observed in HfO2/In0.53Ga0.47As stacks by low energy ion scattering and X-ray photo electron spectroscopy and found to be consistent with changes in interface layer thickness observed by transmission electron microscopy. Prior to post processing, arsenic oxide is detected at the surface of atomic layer deposition-grown HfO2 and is desorbed upon annealing at 350 degrees C. Reduction of the interfacial layer thickness and potential densification of HfO2, resulting from indium diffusion upon annealing, is confirmed by an increase in capacitance. (C) 2014 AIP Publishing LLC

Mathematical stories: Why do more boys than girls choose to study mathematics at AS-level in England?

Copyright @ 2005 Taylor & FrancisIn this paper I address the question: How is it that people come to choose mathematics and in what ways is this process gendered? I draw on the findings of a qualitative research study involving interviews with 43 young people all studying mathematics in post-compulsory education in England. Working within a post-structuralist framework, I argue that gender is a project and one that is achieved in interaction with others. Through a detailed reading of Toni and Claudia’s stories I explore the tensions for young women who are engaging in mathematics, something that is discursively inscribed as masculine, while (understandably) being invested in producing themselves as female. I conclude by arguing that seeing ‘doing mathematics’ as ‘doing masculinity’ is a productive way of understanding why mathematics is so male dominated and by looking at the implications of this understanding for gender and mathematics reform work.This work is funded by the ESR

Energy barriers at interfaces between (100) InxGa1-xAs (0 <= x <= 0.53) and atomic-layer deposited Al2O3 and HfO2

The electron energy band alignment at interfaces of InxGa1-xAs (0 <= x <= 0.53) with atomic-layer deposited insulators Al2O3 and HfO2 is characterized using internal photoemission and photoconductivity experiments. The energy of the InxGa1-xAs valence band top is found to be only marginally influenced by the semiconductor composition. This result suggests that the known bandgap narrowing from 1.42 to 0.75 eV when the In content increases from 0 to 0.53 occurs mostly through downshift of the semiconductor conduction band bottom. It finds support from both electron and hole photoemission data. Similarly to the GaAs case, electron states originating from the interfacial oxidation of InxGa1-xAs lead to reduction in the electron barrier at the semiconductor/oxide interface. (C) 2009 American Institute of Physics. (DOI: 10.1063/1.3137187