Controlling and predicting alkyl-onium electronic structure.

X-ray photoelectron spectroscopy (XPS) and calculations show that fully alkylated onium cation electronic structure can be tuned using both the alkyl chains and the central onium atom. The key for tuning the central onium atom is methyl longer alkyl chains, allowing selection of the optimum cation for a wide range of applications, including catalysis and biocides.

Anion-Dependent Strength Scale of Interactions in Ionic Liquids from X-ray Photoelectron Spectroscopy, Ab Initio Molecular Dynamics, and Density Functional Theory.

Using a combination of experiments and calculations, we have gained new insights into the nature of anion-cation interactions in ionic liquids (ILs). An X-ray photoelectron spectroscopy (XPS)-derived anion-dependent electrostatic interaction strength scale, determined using XPS core-level binding energies for IL cations, is presented here for 39 different anions, with at least 18 new anions included. Linear correlations of experimental XPS core-level binding energies for IL cations with (a) calculated core binding energies (ab initio molecular dynamics (AIMD) simulations were used to generate high-quality model IL structures followed by single-point density functional theory (DFT) to obtain calculated core binding energies), (b) experimental XPS core-level binding energies for IL anions, and (c) other anion-dependent interaction strength scales led to three main conclusions.

Adoption of new transportation assistive technologies by people with mild intellectual disabilities.

Purpose: Although numerous technology-based assistive devices are available for use by people with intellectual disabilities, device adoption rates of are often low. The current research examined reasons for non-adoption among two samples of people with mild intellectual disabilities focusing on transportation: an area of great concern for individuals with intellectual disabilities. The influences on adoption or non-adoption of the perceived benefits of assistive devices were assessed together with the effects of device complexity, transportation self-efficacy, desire for self-determination regarding transport, technophobia, and the desire to be seen to "fit in" with wider society when wearing a device.

surface analysis of palladium-platinum alloys in methane oxidation conditions.

Palladium and palladium-platinum foils were analysed using temperature-programmed near-ambient pressure X-ray photoelectron spectroscopy (TP-NAP-XPS) under methane oxidation conditions. Oxidation of palladium is inhibited by the presence of water, and in oxygen-poor environments. Pt addition further inhibits oxidation of palladium across all reaction conditions, preserving metallic palladium to higher temperatures.

Experimental measurement and prediction of ionic liquid ionisation energies.

Ionic liquid (IL) valence electronic structure provides key descriptors for understanding and predicting IL properties. The ionisation energies of 60 ILs are measured and the most readily ionised valence state of each IL (the highest occupied molecular orbital, HOMO) is identified using a combination of X-ray photoelectron spectroscopy (XPS) and synchrotron resonant XPS. A structurally diverse range of cations and anions were studied.

Adsorption of Aspartic Acid on Ni{100}: A Combined Experimental and Theoretical Study.

Understanding the interaction of amino acids with metal surfaces is essential for the rational design of chiral modifiers able to confer enantioselectivity to metal catalysts. Here, we present an investigation of the adsorption of aspartic acid (Asp) on the Ni{100} surface, using a combination of synchrotron X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure, and density functional theory simulations. Based on the combined analysis of the experimental and simulated data, we can identify the dominant mode of adsorption as a pentadentate configuration with three O atoms at the bridge sites of the surfaces, and the remaining oxygen atom and the amino nitrogen are located on atop sites.

Magnetic Iron Oxide Nanowires Formed by Reactive Dewetting.

The growth and reactive dewetting of ultrathin films of iron oxides supported on Re(0001) surfaces have been imaged in situ in real time. Initial growth forms a nonmagnetic stable FeO (wüstite like) layer in a commensurate network upon which high aspect ratio nanowires of several microns in length but less than 40 nm in width can be fabricated. The nanowires are closely aligned with the substrate crystallography and imaging by X-ray magnetic circular dichroism shows that each contain a single magnetic domain.

Pyrene-modified quartz crystal microbalance for the detection of polynitroaromatic compounds.

The synthesis of a dithiol-functionalized pyrene derivative is reported, together with studies of interactions between this receptor (and other related pyrenes) and nitroaromatic compounds (NACs), in both solution and in the solid state. Spectroscopic analysis in solution and X-ray crystallographic analysis of cocrystals of pyrene and NACs in the solid state indicate that supramolecular interactions lead to the formation of defined π-π stacked complexes. The dithiol-functionalized pyrene derivative can be used to modify the surface of a gold quartz crystal microbalance (QCM) to create a unique π-electron rich surface, which is able to interact with electron poor aromatic compounds.

The role of Ti(3+) interstitials in TiO(2)(110) reduction and oxidation.

Here we describe results which teach us much about the mechanism of the reduction and oxidation of TiO(2)(110) by the application of scanning tunnelling microscopy imaging at high temperatures. Titania reduces at high temperature by thermal oxygen loss to leave localized (i.e.

Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface.

The rutile TiO2(110) surface has been doped with sub-monolayer metallic Cr, which oxidises and donates charge to specific surface Ti ions. X-Ray and ultra violet photoemission spectroscopy and first principles density functional theory with Hubbard U are used to assign the oxidation states of Cr and surface Ti and we find that Cr2+ forms on bridging oxygen ions and a 5-fold coordinated surface Ti atom is reduced to Ti3+ and the Cr ions readily react with oxygen (to Cr3+), which leads to depletion of surface Ti3+ 3d electrons.

Factors influencing the willingness to donate body parts for transplantation.

Three hundred and thirty-six people representing three ethnic groups (White, Asian, and Afro-Caribbean) were asked to rank their preferences concerning various incentives that might induce them to agree to the posthumous donation of their body parts. A conjoint analysis of the responses suggested that 'self centred' options (notably upfront cash payments and priority on waiting lists) were generally more popular than 'altruistic' alternatives. Members of the sample already possessing donor cards were more knowledgeable about the issue of organ transplantation than others, were less squeamish, and had relatives who favoured organ donation.