Vibrational properties of nanometric AB(2) ionic clusters

A broad survey of harmonic dynamics in AB(2) clusters with up to N = 3000 atoms is performed using a simple rigid ion model, with ionic radii selected to give rutile as the ground state structure for the corresponding extended crystal. The vibrational density of states is already close to its bulk counterpart for N similar to 500, with characteristic differences due to surfaces, edges and vertices. Two methods are proposed and tested to map the cluster vibrational states onto the rutile crystal phonons. The net distinction between infrared (IR) active and Raman active modes that exists for bulk rutile becomes more and more blurred as the cluster size is reduced. It is found that, in general, the higher the IR activity of the mode, the more this is affected by the system size. IR active modes are found to spread over a wide frequency range for the finite clusters. Simple models based on either a crude confinement constraint or surface pressure arguments fail to reproduce the results of the calculations. The effects of the stoichiometry and dielectric properties of the surrounding medium on the vibrational properties of the clusters are also investigated.

Correlation Effects in the Compton Profile of Silicon

Ab initio nonlocal pseudopotential variational quantum Monte Carlo techniques are used to compute the correlation effects on the valence momentum density and Compton profile of silicon. Our results for this case are in excellent agreement with the Lam-Platzman correction computed within the local density approximation. Within the approximations used, we rule out valence electron correlations as the dominant source of discrepancies between calculated and measured Compton profiles of silicon.

Chemical ablation of gastric inhibitory polypeptide receptor action by daily (Prop>3p>) GIP administration improves glucose tolerance and ameliorates insulin resistance and abnormalities of islet structure in obesity-diabetes.

Glucose-dependent insulinotropic polypeptide (gastric inhibitory polypeptide [GIP]) is an important incretin hormone secreted by endocrine K-cells in response to nutrient ingestion. In this study, we investigated the effects of chemical ablation of GIP receptor (GIP-R) action on aspects of obesity-related diabetes using a stable and specific GIP-R antagonist, (Pro3)GIP. Young adult ob/ob mice received once-daily intraperitoneal injections of saline vehicle or (Pro3)GIP over an 11-day period. Nonfasting plasma glucose levels and the overall glycemic excursion (area under the curve) to a glucose load were significantly reduced (1.6-fold; P <0.05) in (Pro3)GIP-treated mice compared with controls. GIP-R ablation also significantly lowered overall plasma glucose (1.4-fold; P <0.05) and insulin (1.5-fold; P <0.05) responses to feeding. These changes were associated with significantly enhanced (1.6-fold; P <0.05) insulin sensitivity in the (Pro3)GIP-treated group. Daily injection of (Pro3)GIP reduced pancreatic insulin content (1.3-fold; P <0.05) and partially corrected the obesity-related islet hypertrophy and ß-cell hyperplasia of ob/ob mice. These comprehensive beneficial effects of (Pro3)GIP were reversed 9 days after cessation of treatment and were independent of food intake and body weight, which were unchanged. These studies highlight a role for GIP in obesity-related glucose intolerance and emphasize the potential of specific GIP-R antagonists as a new class of drugs for the alleviation of insulin resistance and treatment of type 2 diabetes.

An investigation of the thermal stability and sulphur tolerance of Ag/Y-Al2O3 catalysts for the SCR of NOx with hydrocarbons and hydrogen

<p>The sulphur tolerance and thermal stability of a 2 wt% Ag/gamma-Al2O3 catalyst was investigated for the H-2-promoted SCR of NO, with octane and toluene. The aged catalyst was characterised by XRD and EXAFS analysis. It was found that the effect of ageing was a function of the gas mix and temperature of ageing. At high temperatures (800 degrees C) the catalyst deactivated regardless of the reaction mix. EXAFS analysis showed that this was associated with the Ag particles on the surface of the catalyst becoming more ordered. At 600 and 700 degrees C, the deactivating effect of ageing was much less pronounced for the catalyst in the H-2-promoted octane-SCR reaction and ageing at 600 degrees C resulted in an enhancement in activity for the reaction in the absence of H-2. For the toluene + H-2-SCR reaction the catalyst deactivated at each ageing temperature. The effect of addition of low levels of sulphur (1 ppm SO2) to the feed was very much dependent on the reaction temperature. There was little deactivation of the catalyst at low temperatures ( 500 degrees C). The results can be explained by the activity of the catalyst for the oxidation Of SO2 to SO3 and the relative stability of silver and aluminium sulphates. The catalyst could be almost fully regenerated by a combination of heating and the presence of hydrogen in the regeneration mix. The catalyst could not be regenerated in the absence of hydrogen. (c) 2006 Published by Elsevier B.V.p>

Towards Improving the Utilisation of University Teaching Space

There is a perception that teaching space in universities is a rather scarce resource. However, some studies have revealed that in many institutions it is actually chronically under-used. Often, rooms are occupied only half the time, and even when in use they are often only half full. This is usually measured by the ‘utilization’ which is defined as the percentage of available ‘seat-hours’ that are employed. Within real institutions, studies have shown that this utilization can often take values as low as 20–40%. One consequence of such a low level of utilization is that space managers are under pressure to make more efficient use of the available teaching space. However, better management is hampered because there does not appear to be a good understanding within space management (near-term planning) of why this happens. This is accompanied, within space planning (long-term planning) by a lack of experise on how best to accommodate the expected low utilizations. This motivates our two main goals: (i) To understand the factors that drive down utilizations, (ii) To set up methods to provide better space planning. Here, we provide quantitative evidence that constraints arising from timetabling and location requirements easily have the potential to explain the low utilizations seen in reality. Furthermore, on considering the decision question ‘Can this given set of courses all be allocated in the available teaching space?’ we find that the answer depends on the associated utilization in a way that exhibits threshold behaviour: There is a sharp division between regions in which the answer is ‘almost always yes’ and those of ‘almost always no’. Through analysis and understanding of the space of potential solutions, our work suggests that better use of space within universities will come about through an understanding of the effects of timetabling constraints and when it is statistically likely that it will be possible for a set of courses to be allocated to a particular space. The results presented here provide a firm foundation for university managers to take decisions on how space should be managed and planned for more effectively. Our multi-criteria approach and new methodology together provide new insight into the interaction between the course timetabling problem and the crucial issue of space planning.

The Teaching Space Allocation Problem with splitting

A standard problem within universities is that of teaching space allocation which can be thought of as the assignment of rooms and times to various teaching activities. The focus is usually on courses that are expected to fit into one room. However, it can also happen that the course will need to be broken up, or ‘split’, into multiple sections. A lecture might be too large to fit into any one room. Another common example is that of seminars or tutorials. Although hundreds of students may be enrolled on a course, it is often subdivided into particular types and sizes of events dependent on the pedagogic requirements of that particular course. Typically, decisions as to how to split courses need to be made within the context of limited space requirements. Institutions do not have an unlimited number of teaching rooms, and need to effectively use those that they do have. The efficiency of space usage is usually measured by the overall ‘utilisation’ which is basically the fraction of the available seat-hours that are actually used. A multi-objective optimisation problem naturally arises; with a trade-off between satisfying preferences on splitting, a desire to increase utilisation, and also to satisfy other constraints such as those based on event location and timetabling conflicts. In this paper, we explore such trade-offs. The explorations themselves are based on a local search method that attempts to optimise the space utilisation by means of a ‘dynamic splitting’ strategy. The local moves are designed to improve utilisation and satisfy the other constraints, but are also allowed to split, and un-split, courses so as to simultaneously meet the splitting objectives.