New Science Gateways for Advanced Computing Simulations and Visualization Using Vine Toolkit in PL-Grid

A Science Gateway is a connection between scientists and their computational tools in the form of web portal. It creates a space for communities, collaboration and data sharing and visualization in a comprehensive and efficient manner. The main purpose of such a solution is to allow users to access the computational resources, process and analyze their data and get the results in a uniform and user friendly way. In this paper we propose a complex solution based on the Rich Internet Application (RIA) approach consisting of a web portal powered by Vine Toolkit with Adobe Flex/BlazeDs technologies. There are two Science Gateways described in detail one for engineers to manage computationally intensive workflows used in advanced airplane construction simulations, and one for nanotechnology scientists to manage experiments in nano-science field calculated with Density Functional Theory (DFT). In both cases the results show how modern web solution can help scientists in their work. &nbsp

Capacity optimization of battery-generator hybrid power system: Toward minimizing maintenance cost in expeditionary basecamp/operational energy applications

Low and transient load condition are known to have deleterious impact on the efficiency and health of diesel generators (DGs). Extensive operation under such loads reduces fuel consumption and energy conversion efficiency, and contribute to diesel engine degradation, damage, or catastrophic failure. Non-ideal loads are prevalent in expeditionary base camps that support contingency operations in austere environments or remote locations where grid electricity is either non-existent or inaccessible. The impact of such loads on DGs exacerbates already overburdened basecamp energy logistics requirements. There is a need, therefore, to eliminate or prevent the occurrence of non-ideal loads. Although advances in diesel engine technologies have improved their performance, DGs remain vulnerable to the consequences of non-ideal loads and inherent inefficiencies of combustion. The mechanisms through which DGs respond to and mitigate non-ideal loads are also mechanically stressful and energy-intensive. Thus, this research investigated the idea of using batteries to prevent DGs from encountering non-ideal loads, as a way to reduce basecamp energy logistics requirements. Using a simple semi-empirical approach, the study modeled and simulated a battery-DG hybrid system under various load conditions. The simulation allowed for synthesis of design space in which specified battery and generator capacity can achieve optimal savings in fuel consumption and maintenance cost. Results show that a right-sized battery-diesel generator system allows for more than 50% cost savings relative to a standalone generator

A machine learning route between band mapping and band structure

The electronic band structure (BS) of solid state materials imprints the multidimensional and multi-valued functional relations between energy and momenta of periodically confined electrons. Photoemission spectroscopy is a powerful tool for its comprehensive characterization. A common task in photoemission band mapping is to recover the underlying quasiparticle dispersion, which we call band structure reconstruction. Traditional methods often focus on specific regions of interests yet require extensive human oversight. To cope with the growing size and scale of photoemission data, we develop a generic machine-learning approach leveraging the information within electronic structure calculations for this task. We demonstrate its capability by reconstructing all fourteen valence bands of tungsten diselenide and validate the accuracy on various synthetic data. The reconstruction uncovers previously inaccessible momentum-space structural information on both global and local scales in conjunction with theory, while realizing a path towards integrating band mapping data into materials science databases

Hybrid ant colony system and genetic algorithm approach for scheduling of jobs in computational grid

Metaheuristic algorithms have been used to solve scheduling problems in grid computing.However, stand-alone metaheuristic algorithms do not always show good performance in every problem instance. This study proposes a high level hybrid approach between ant colony system and genetic algorithm for job scheduling in grid computing.The proposed approach is based on a high level hybridization.The proposed hybrid approach is evaluated using the static benchmark problems known as ETC matrix.Experimental results show that the proposed hybridization between the two algorithms outperforms the stand-alone algorithms in terms of best and average makespan values

New Statistical Algorithms for the Analysis of Mass Spectrometry Time-Of-Flight Mass Data with Applications in Clinical Diagnostics

Mass spectrometry (MS) based techniques have emerged as a standard forlarge-scale protein analysis. The ongoing progress in terms of more sensitive machines and improved data analysis algorithms led to a constant expansion of its fields of applications. Recently, MS was introduced into clinical proteomics with the prospect of early disease detection using proteomic pattern matching. Analyzing biological samples (e.g. blood) by mass spectrometry generates mass spectra that represent the components (molecules) contained in a sample as masses and their respective relative concentrations. In this work, we are interested in those components that are constant within a group of individuals but differ much between individuals of two distinct groups. These distinguishing components that dependent on a particular medical condition are generally called biomarkers. Since not all biomarkers found by the algorithms are of equal (discriminating) quality we are only interested in a small biomarker subset that - as a combination - can be used as a fingerprint for a disease. Once a fingerprint for a particular disease (or medical condition) is identified, it can be used in clinical diagnostics to classify unknown spectra. In this thesis we have developed new algorithms for automatic extraction of disease specific fingerprints from mass spectrometry data. Special emphasis has been put on designing highly sensitive methods with respect to signal detection. Thanks to our statistically based approach our methods are able to detect signals even below the noise level inherent in data acquired by common MS machines, such as hormones. To provide access to these new classes of algorithms to collaborating groups we have created a web-based analysis platform that provides all necessary interfaces for data transfer, data analysis and result inspection. To prove the platform's practical relevance it has been utilized in several clinical studies two of which are presented in this thesis. In these studies it could be shown that our platform is superior to commercial systems with respect to fingerprint identification. As an outcome of these studies several fingerprints for different cancer types (bladder, kidney, testicle, pancreas, colon and thyroid) have been detected and validated. The clinical partners in fact emphasize that these results would be impossible with a less sensitive analysis tool (such as the currently available systems). In addition to the issue of reliably finding and handling signals in noise we faced the problem to handle very large amounts of data, since an average dataset of an individual is about 2.5 Gigabytes in size and we have data of hundreds to thousands of persons. To cope with these large datasets, we developed a new framework for a heterogeneous (quasi) ad-hoc Grid - an infrastructure that allows to integrate thousands of computing resources (e.g. Desktop Computers, Computing Clusters or specialized hardware, such as IBM's Cell Processor in a Playstation 3)

CFD Vision 2030 and its Implementation

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Design and Operation of Stationary Distributed Battery Micro-storage Systems

Due to some technical and environmental constraints, expanding the current electric power generation and transmission system is being challenged by even increasing the deployment of distributed renewable generation and storage systems. Energy storage can be used to store energy from utility during low-demand (off-peak) hours and deliver this energy back to the utility during high-demand (on-peak) hours. Furthermore, energy storage can be used with renewable sources to overcome some of their limitations such as their strong dependence on the weather conditions, which cannot be perfectly predicted, and their unmatched or out-of-synchronization generation peaks with the demand peaks. Generally, energy storage enhances the performance of distributed renewable sources and increases the efficiency of the entire power system. Moreover, energy storage allows for leveling the load, shaving peak demands, and furthermore, transacting power with the utility grid. This research proposes an energy management system (EMS) to manage the operation of distributed grid-tied battery micro-storage systems for stationary applications when operated with and without renewable sources. The term micro refers to the capacity of the energy storage compared to the grid capacity. The proposed management system employs four dynamic models; economic model, battery model, and load and weather forecasting models. These models, which are the main contribution of this research, are used in order to optimally control the operation of the micro-storage system (MSS) to maximize the economic return for the end-user when operated in an electricity spot market system. Chapter 1 presents an introduction to the drawbacks of the current power system, the role of energy storage in deregulated electricity markets, limitations of renewable sources, ways for participating in spot electricity markets, and an outline of the main contributions in this dissertation. In Chapter 2, some hardware design considerations for distributed micro-storage systems as well as some economic analyses are presented. Chapters 3 and 4 propose a battery management system (BMS) that handles three main functions: battery charging, state-of-charge (SOC) estimation and state-of-health (SOH) estimation. Chapter 5 proposes load and weather forecasting models using artificial neural networks (ANNs) to develop an energy management strategy to control the operation of the MSS in a spot market system when incorporated with other renewable energy sources. Finally, conclusions and future work are presented in Chapter 6

The changing face of innovation policy: implications for the Northern Ireland economy

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