Geometrical frustration in the spin liquid beta'-Me3EtSb[Pd(dmit)2]2 and the valence bond solid Me3EtP[Pd(dmit)2]2

We show that the electronic structures of the title compounds predicted by density functional theory (DFT) are well described by tight binding models. We determine the frustration ratio, J'/J, of the Heisenberg model on the anisotropic triangular lattice, which describes the spin degrees of freedom in the Mott insulating phase for a range of Pd(dmit)2 salts. All of the antiferromagnetic materials studied have J'/J 0.9, consistent with predictions for the Heisenberg model. All salts with 0.5 < J'/J < 0.9, where many-body theories find a number of competing ground states, are known, experimentally, to be charge ordered, valence bond solids or spin liquids.Comment: Accepted for publication in Phys. Rev. Lett. 4+11 pages, 3+15 figures, major rewrite, added calculations of Hubbard

Towards the parameterisation of the Hubbard model for salts of BEDT-TTF: A density functional study of isolated molecules

We calculate the effective Coulomb repulsion between electrons/holes, U, and site energy for an isolated BEDT-TTF [bis(ethylenedithio)tetrathiafulvalene] molecule in vacuo. U=4.2 \pm 0.1 eV for 44 experimental geometries taken from a broad range of conformations, polymorphs, anions, temperatures, and pressures (the quoted `error' is one standard deviation). Hence we conclude that U is essentially the same for all of the compounds studied. This shows that the strong (hydrostatic and chemical) pressure dependence observed in the phase diagrams of the BEDT-TTF salts is not due to U. Therefore, if the Hubbard model is sufficient to describe the phase diagram of the BEDT-TTF salts there must be significant pressure dependence on the intramolecular terms in the Hamiltonian and/or the reduction of the Hubbard U due to the interaction of the molecule with the polarisable crystal environment. The renormalised value of U is significantly smaller than the bare value of the Coulomb integral: F_0=5.2\pm0.1 eV across the same set of geometries, emphasising the importance of using the renormalised value of U. The site energy (for holes), xi=5.0\pm0.2 eV, varies only a little more than U across the same set of geometries. However, we argue that this plays a key role in understanding the role of disorder in ET salts in general and in explaining the difference between the beta_L and beta_H phases of beta-(BEDT-TTF)_2I_3 in particular.Comment: 13 pages, 6 figures, also see animations at http://www.youtube.com/watch?v=3K2kP8hWpZI, http://www.youtube.com/watch?v=wIz1cRsSdEs and http://www.youtube.com/watch?v=bNzUBAS6AFM, Expanded discussion of renormalisation effects. To appear in J. Chem. Phy

Spillway Rock Scour Analysis - Composite of Physical & Numerical Modelling, Paradise Dam, Australia

A number of problems and solutions of rock scour downstream of spillways have been evaluated using a composite approach, based on the gathering of detailed data from a physical model and utilising those data in a sequence of calibration and application of numerical modelling of the scour. Our paper will describe the application of the Computational Scour Model (CSM - Bollaert, 2002 and subsequent) as the numerical procedure that makes the composite approach a proven methodology for such problems. The paper will focus on a case study application of the procedure based on the experiences of flooding and scour at the Paradise Dam, Queensland, Australia. Flooding in 2013 caused substantial scour downstream of the primary spillway. The occurrence led to a series of studies for the evaluation of the geology, and the evident hydraulics behaviour using a well-instrumented physical model to capture pressure and velocity transients, all as part of a process to determine the scour mechanism, and to determine the response of the spillway and areas downstream to future floods of larger magnitude. Utilising the transient data from approximately 60 pressure transducers, ADV measurements for transient velocities, together with the detailed geologic assessment, the comprehensive scour modelling procedures developed by Bollaert were applied for calibration of the numerical model and its application for possible discharge scenarios. The paper will discuss the design and construction of the physical model and instrumentation as a key part of securing adequate data for the composite procedure, and go on to illustrate the outcomes of the CSM procedures

Models of organometallic complexes for optoelectronic applications

Organometallic complexes have potential applications as the optically active components of organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). Development of more effective complexes may be aided by understanding their excited state properties. Here we discuss two key theoretical approaches to investigate these complexes: first principles atomistic models and effective Hamiltonian models. We review applications of these methods, such as, determining the nature of the emitting state, predicting the fraction of injected charges that form triplet excitations, and explaining the sensitivity of device performance to small changes in the molecular structure of the organometallic complexes.Comment: To appear in themed issue of J. Mat. Chem. on the modelling of material

Self-gravitating fluid shells and their non-spherical oscillations in Newtonian theory

We summarize the general formalism describing surface flows in three-dimensional space in a form which is suitable for various astrophysical applications. We then apply the formalism to the analysis of non-radial perturbations of self-gravitating spherical fluid shells. Spherically symmetric gravitating shells (or bubbles) have been used in numerous model problems especially in general relativity and cosmology. A radially oscillating shell was recently suggested as a model for a variable cosmic object. Within Newtonian gravity we show that self-gravitating static fluid shells are unstable with respect to linear non-radial perturbations. Only shells (bubbles) with a negative mass (or with a charge the repulsion of which is compensated by a tension) are stable.Comment: 20 pages, to be published in the Astrophysical Journal, typos correcte

N-Methylimidazole Promotes The Reaction Of Homophthalic Anhydride With Imines

The addition of N-methylimidazole (NMI) to the reaction of homophthalic anhydride with imines such as pyridine-3-carboxaldehyde-N-trifluoroethylimine (9) reduces the amount of elimination byproduct and improves the yield of the formal cycloadduct, tetrahydroisoquinolonic carboxylate 10. Carboxanilides of such compounds are of interest as potential antimalarial agents. A mechanism that rationalizes the role of NMI is proposed, and a gram-scale procedure for the synthesis and resolution of 10 is also described

Long-Wavelength Instability in Surface-Tension-Driven Benard Convection

Laboratory studies reveal a deformational instability that leads to a drained region (dry spot) in an initially flat liquid layer (with a free upper surface) heated uniformly from below. This long-wavelength instability supplants hexagonal convection cells as the primary instability in viscous liquid layers that are sufficiently thin or are in microgravity. The instability occurs at a temperature gradient 34% smaller than predicted by linear stability theory. Numerical simulations show a drained region qualitatively similar to that seen in the experiment.Comment: 4 pages. The RevTeX file has a macro allowing various styles. The appropriate style is "mypprint" which is the defaul

The purpose of mess in action research: building rigour though a messy turn

Mess and rigour might appear to be strange bedfellows. This paper argues that the purpose of mess is to facilitate a turn towards new constructions of knowing that lead to transformation in practice (an action turn). Engaging in action research - research that can disturb both individual and communally held notions of knowledge for practice - will be messy. Investigations into the 'messy area', the interface between the known and the nearly known, between knowledge in use and tacit knowledge as yet to be useful, reveal the 'messy area' as a vital element for seeing, disrupting, analysing, learning, knowing and changing. It is the place where long-held views shaped by professional knowledge, practical judgement, experience and intuition are seen through other lenses. It is here that reframing takes place and new knowing, which has both theoretical and practical significance, arises: a 'messy turn' takes place

Planform selection in two-layer Benard-Marangoni convection

Benard-Marangoni convection in a system of two superimposed liquids is investigated theoretically. Extending previous studies the complete hydrodynamics of both layers is treated and buoyancy is consistently taken into account. The planform selection problem between rolls, squares and hexagons is investigated by explicitly calculating the coefficients of an appropriate amplitude equation from the parameters of the fluids. The results are compared with recent experiments on two-layer systems in which squares at onset have been reported.Comment: 17 pages, 7 figures, oscillatory instability included, typos corrected, references adde

A framework for evaluating qualitative changes in learners’ experience and engagement: Developing communicative English teaching and learning in Bangladesh

This article presents the context and framework for evaluation studies of educational transformations associated with the English in Action Project, Bangladesh (EIA) as it progresses over a 9-year period. EIA was launched in May 2008 with the intention of developing communicative English language learning and teaching in Bangladesh. Through a range of interventions involving school students, teachers and young adults, EIA aims to achieve measurable changes in the way that English in taught and learned in Bangladesh, such that useful communicative competence results. Before the interventions were launched, baseline research was undertaken to examine the environment and contexts within which the project would operate. The baseline studies not only provide information and data that will enable subsequent comparisons to be made to assess the impact and effects of the project, they also make evidence available to inform the development of project activities. Innovative approaches to language and teacher development are being employed in order to address the challenges and legacy issues identified. Evaluation of the anticipated qualitative changes over the life of EIA requires a broad programme of studies focusing on the various target beneficiaries