Developing web services in a computational grid environment

Grid and Web services are both hot topics today. In this paper, we will present some ongoing work and planned future work at the Cambridge eScience Centre. After an introduction to these technologies in the context of Grid applications development, we describe two use-cases: a database of results in computational fluid dynamics (CFD) and a small computational Grid for aircraft engineering design. As Grid services are moving towards Web services, we continue to make use of the Globus Toolkit v2.4 (GT2.4), without adopting the Open Grid Services Architecture (OGSA) wholesale. In our scenario, GT2.4 integrates distributed computing resources including HPC and clusters while Web services wrap the scientific code as a service.Proceedings of the IEEE International Conference on Services Computing, Shanghai, September 200

Magnetic Insulator-Induced Proximity Effects in Graphene: Spin Filtering and Exchange Splitting Gaps

We report on first-principles calculations of spin-dependent properties in graphene induced by its interaction with a nearby magnetic insulator (Europium oxide, EuO). The magnetic proximity effect results in spin polarization of graphene $\pi$ orbitals by up to 24 %, together with large exchange splitting bandgap of about 36 meV. The position of the Dirac cone is further shown to depend strongly on the graphene-EuO interlayer. These findings point towards the possible engineering of spin gating by proximity effect at relatively high temperature, which stands as a hallmark for future all-spin information processing technologies.Comment: 5 pages, 4 figure

Anatomy of perpendicular magnetic anisotropy in Fe/MgO magnetic tunnel junctions: First principles insight

Using first-principles calculations, we elucidate microscopic mechanisms of perpendicular magnetic anisotropy (PMA)in Fe/MgO magnetic tunnel junctions through evaluation of orbital and layer resolved contributions into the total anisotropy value. It is demonstrated that the origin of the large PMA values is far beyond simply considering the hybridization between Fe-3d$and O-2p orbitals at the interface between the metal and the insulator. On-site projected analysis show that the anisotropy energy is not localized at the interface but it rather propagates into the bulk showing an attenuating oscillatory behavior which depends on orbital character of contributing states and interfacial conditions. Furthermore, it is found in most situations that states with$d_{yz(xz)}$and$d_{z^2}$character tend always to maintain the PMA while those with$d_{xy}$and$d_{x^2-y^2}$character tend to favor the in-plane anisotropy. It is also found that while MgO thickness has no influence on PMA, the calculated perpendicular magnetic anisotropy oscillates as a function of Fe thickness with a period of 2ML and reaches a maximum value of 3.6 mJ/m$^2$.Comment: 5 pages, 5 figure

Effects of nano-void density, size, and spatial population on thermal conductivity: a case study of GaN crystal

The thermal conductivity of a crystal is sensitive to the presence of surfaces and nanoscale defects. While this opens tremendous opportunities to tailor thermal conductivity, a true "phonon engineering" of nanocrystals for a specific electronic or thermoelectric application can only be achieved when the dependence of thermal conductivity on the defect density, size, and spatial population is understood and quantified. Unfortunately, experimental studies of effects of nanoscale defects are quite challenging. While molecular dynamics simulations are effective in calculating thermal conductivity, the defect density range that can be explored with feasible computing resources is unrealistically high. As a result, previous work has not generated a fully detailed understanding of the dependence of thermal conductivity on nanoscale defects. Using GaN as an example, we have combined physically-motivated analytical model and highly-converged large scale molecular dynamics simulations to study effects of defects on thermal conductivity. An analytical expression for thermal conductivity as a function of void density, size, and population has been derived and corroborated with the model, simulations, and experiments

Solving the Top-percentile traffic routing problem by Approximate Dynamic Programming

Internet Service Providers (ISPs) have the ability to route their traffic over different network providers. This study investigates the optimal routing strategy under multihoming in the case where network providers charge ISPs according to top-percentile pricing (i.e. based on the ?th highest volume of traffic shipped). We call this problem the Top-percentile Traffic Routing Problem (TpTRP). The TpTRP is a multistage stochastic optimization problem. Routing decision for every time period should be made before knowing the amount of traffic that is to be sent. The stochastic nature of the problem forms the critical difficulty of this study. Solution approaches based on Stochastic Integer Programming or Stochastic Dynamic Programming (SDP) suffer from the curse of dimensionality, which restricts their applicability. To overcome this, we suggest to use Approximate Dynamic Programming, which exploits the structure of the problem to construct continuous approximations of the value functions in SDP. Thus, the curse of dimensionality is largely avoided

Escherichia coli of sequence type 3835 carrying blaNDM-1, blaCTX-M-15, blaCMY-42 and blaSHV-12

New Delhi metallo-β-lactamase (NDM) represents a serious challenge for treatment and public health. A carbapenem-resistant Escherichia coli clinical strain WCHEC13-8 was subjected to antimicrobial susceptibility tests, whole genome sequencing and conjugation experiments. It was resistant to imipenem (MIC, >256 μg/ml) and meropenem (MIC, 128 μg/ml) and belonged to ST3835. blaNDM-1 was the only carbapenemase gene detected. Strain WCHEC13-8 also had a plasmid-borne AmpC gene (blaCMY-42) and two extended-spectrum β-lactamase genes (blaCTX-M-15 and blaSHV-12). blaNDM-1 and blaSHV-12 were carried by a 54-kb IncX3 self-transmissible plasmid, which is identical to plasmid pNDM-HF727 from Enterobacter cloacae. blaCMY-42 was carried by a 64-kb IncI1 plasmid and blaCTX-M-15 was located on a 141-kb plasmid with multiple F replicons (replicon type: F36:A4:B1). blaCMY-42 was in a complicated context and the mobilisation of blaCMY-42 was due to the transposition of IS Ecp1 by misidentifying its right-end boundary. Genetic context of blaNDM-1 in strain WCHEC13-8 was closely related to those on IncX3 plasmids in various Enterobacteriaceae species in China. In conclusion, a multidrug-resistant ST3835 E. coli clinical strain carrying blaNDM-1, blaCTX-M-15, blaCMY-42 and blaSHV-12 was identified. IncX3 plasmids may be making a significant contribution to the dissemination of blaNDM among Enterobacteriaceae in China