Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts

We discuss the role of QM/MM (embedded cluster) computational techniques in catalytic science, in particular their application to microporous catalysis. We describe the methodologies employed and illustrate their utility by briefly summarising work on metal centres in zeolites. We then report a detailed investigation into the behaviour of methanol at acidic sites in zeolites H-ZSM-5 and H-Y in the context of the methanol-to-hydrocarbons/olefins process. Studying key initial steps of the reaction (the adsorption and subsequent methoxylation), we probe the effect of framework topology and Brønsted acid site location on the energetics of these initial processes. We find that although methoxylation is endothermic with respect to the adsorbed system (by 17–56 kJ mol−1 depending on the location), there are intriguing correlations between the adsorption/reaction energies and the geometries of the adsorbed species, of particular significance being the coordination of methyl hydrogens. These observations emphasise the importance of adsorbate coordination with the framework in zeolite catalysed conversions, and how this may vary with framework topology and site location, particularly suited to investigation by QM/MM technique

Optimal interconnection and renewable targets in North-West Europe. ESRI WP416, December 2011

We present a mixed-integer, linear programming model for determining optimal interconnection locations using a cost minimisation approach. Optimal interconnection and capacity investment decisions are determined under various targets for renewable penetration. The model is applied to a test system for eight countries in Northern Europe. It is found that considerations on the supply side dominate demand side considerations when determining optimal interconnection investment. Interconnection is found to be most valuable when targets for renewable electricity are set for the whole system, rather than for different regions within the system

Designing and Piloting a Tool for the Measurement of the Use of Pronunciation Learning Strategies

What appears to be indispensable to drive the field forward and ensure that research findings will be comparable across studies and provide a sound basis for feasible pedagogic proposals is to draw up a classification of PLS and design on that basis a valid and reliable data collection tool which could be employed to measure the use of these strategies in different groups of learners, correlate it with individual and contextual variables, and appraise the effects of training programs. In accordance with this rationale, the present paper represents an attempt to propose a tentative categorization of pronunciation learning strategies, adopting as a point of reference the existing taxonomies of strategic devices (i.e. O'Malley and Chamot 1990; Oxford 1990) and the instructional options teachers have at their disposal when dealing with elements of this language subsystem (e.g. Kelly 2000; Goodwin 2001). It also introduces a research instrument designed on the basis of the classification that shares a number of characteristics with Oxford's (1990) Strategy Inventory for Language Learning but, in contrast to it, includes both Likert-scale and open-ended items. The findings of a pilot study which involved 80 English Department students demonstrate that although the tool requires considerable refinement, it provides a useful point of departure for future research into PLS

Planar Superconducting Resonators with Internal Quality Factors above One Million

We describe the fabrication and measurement of microwave coplanar waveguide resonators with internal quality factors above 10 million at high microwave powers and over 1 million at low powers, with the best low power results approaching 2 million, corresponding to ~1 photon in the resonator. These quality factors are achieved by controllably producing very smooth and clean interfaces between the resonators' aluminum metallization and the underlying single crystal sapphire substrate. Additionally, we describe a method for analyzing the resonator microwave response, with which we can directly determine the internal quality factor and frequency of a resonator embedded in an imperfect measurement circuit.Comment: 4 pages, 3 figures, 1 tabl