Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

The safety case and the lessons learned for the reliability and maintainability case

This paper examine the safety case and the lessons learned for the reliability and maintainability case

State of the Art in the Optimisation of Wind Turbine Performance Using CFD

Wind energy has received increasing attention in recent years due to its sustainability and geographically wide availability. The efficiency of wind energy utilisation highly depends on the performance of wind turbines, which convert the kinetic energy in wind into electrical energy. In order to optimise wind turbine performance and reduce the cost of next-generation wind turbines, it is crucial to have a view of the state of the art in the key aspects on the performance optimisation of wind turbines using Computational Fluid Dynamics (CFD), which has attracted enormous interest in the development of next-generation wind turbines in recent years. This paper presents a comprehensive review of the state-of-the-art progress on optimisation of wind turbine performance using CFD, reviewing the objective functions to judge the performance of wind turbine, CFD approaches applied in the simulation of wind turbines and optimisation algorithms for wind turbine performance. This paper has been written for both researchers new to this research area by summarising underlying theory whilst presenting a comprehensive review on the up-to-date studies, and experts in the field of study by collecting a comprehensive list of related references where the details of computational methods that have been employed lately can be obtained

Engineering failure analysis and design optimisation with HiP-HOPS

The scale and complexity of computer-based safety critical systems, like those used in the transport and manufacturing industries, pose significant challenges for failure analysis. Over the last decade, research has focused on automating this task. In one approach, predictive models of system failure are constructed from the topology of the system and local component failure models using a process of composition. An alternative approach employs model-checking of state automata to study the effects of failure and verify system safety properties. In this paper, we discuss these two approaches to failure analysis. We then focus on Hierarchically Performed Hazard Origin & Propagation Studies (HiP-HOPS) - one of the more advanced compositional approaches - and discuss its capabilities for automatic synthesis of fault trees, combinatorial Failure Modes and Effects Analyses, and reliability versus cost optimisation of systems via application of automatic model transformations. We summarise these contributions and demonstrate the application of HiP-HOPS on a simplified fuel oil system for a ship engine. In light of this example, we discuss strengths and limitations of the method in relation to other state-of-the-art techniques. In particular, because HiP-HOPS is deductive in nature, relating system failures back to their causes, it is less prone to combinatorial explosion and can more readily be iterated. For this reason, it enables exhaustive assessment of combinations of failures and design optimisation using computationally expensive meta-heuristics. (C) 2010 Elsevier Ltd. All rights reserved

Exact solutions for the two- and all-terminal reliabilities of the Brecht-Colbourn ladder and the generalized fan

The two- and all-terminal reliabilities of the Brecht-Colbourn ladder and the generalized fan have been calculated exactly for arbitrary size as well as arbitrary individual edge and node reliabilities, using transfer matrices of dimension four at most. While the all-terminal reliabilities of these graphs are identical, the special case of identical edge ($p$) and node ($\rho$) reliabilities shows that their two-terminal reliabilities are quite distinct, as demonstrated by their generating functions and the locations of the zeros of the reliability polynomials, which undergo structural transitions at $\rho = \displaystyle {1/2}$

Evaluation of IoT-Based Computational Intelligence Tools for DNA Sequence Analysis in Bioinformatics

In contemporary age, Computational Intelligence (CI) performs an essential role in the interpretation of big biological data considering that it could provide all of the molecular biology and DNA sequencing computations. For this purpose, many researchers have attempted to implement different tools in this field and have competed aggressively. Hence, determining the best of them among the enormous number of available tools is not an easy task, selecting the one which accomplishes big data in the concise time and with no error can significantly improve the scientist's contribution in the bioinformatics field. This study uses different analysis and methods such as Fuzzy, Dempster-Shafer, Murphy and Entropy Shannon to provide the most significant and reliable evaluation of IoT-based computational intelligence tools for DNA sequence analysis. The outcomes of this study can be advantageous to the bioinformatics community, researchers and experts in big biological data

21st Century Simulation: Exploiting High Performance Computing and Data Analysis

This paper identifies, defines, and analyzes the limitations imposed on Modeling and Simulation by outmoded paradigms in computer utilization and data analysis. The authors then discuss two emerging capabilities to overcome these limitations: High Performance Parallel Computing and Advanced Data Analysis. First, parallel computing, in supercomputers and Linux clusters, has proven effective by providing users an advantage in computing power. This has been characterized as a ten-year lead over the use of single-processor computers. Second, advanced data analysis techniques are both necessitated and enabled by this leap in computing power. JFCOM's JESPP project is one of the few simulation initiatives to effectively embrace these concepts. The challenges facing the defense analyst today have grown to include the need to consider operations among non-combatant populations, to focus on impacts to civilian infrastructure, to differentiate combatants from non-combatants, and to understand non-linear, asymmetric warfare. These requirements stretch both current computational techniques and data analysis methodologies. In this paper, documented examples and potential solutions will be advanced. The authors discuss the paths to successful implementation based on their experience. Reviewed technologies include parallel computing, cluster computing, grid computing, data logging, OpsResearch, database advances, data mining, evolutionary computing, genetic algorithms, and Monte Carlo sensitivity analyses. The modeling and simulation community has significant potential to provide more opportunities for training and analysis. Simulations must include increasingly sophisticated environments, better emulations of foes, and more realistic civilian populations. Overcoming the implementation challenges will produce dramatically better insights, for trainees and analysts. High Performance Parallel Computing and Advanced Data Analysis promise increased understanding of future vulnerabilities to help avoid unneeded mission failures and unacceptable personnel losses. The authors set forth road maps for rapid prototyping and adoption of advanced capabilities. They discuss the beneficial impact of embracing these technologies, as well as risk mitigation required to ensure success