COEL: A Web-based Chemistry Simulation Framework

The chemical reaction network (CRN) is a widely used formalism to describe macroscopic behavior of chemical systems. Available tools for CRN modelling and simulation require local access, installation, and often involve local file storage, which is susceptible to loss, lacks searchable structure, and does not support concurrency. Furthermore, simulations are often single-threaded, and user interfaces are non-trivial to use. Therefore there are significant hurdles to conducting efficient and collaborative chemical research. In this paper, we introduce a new enterprise chemistry simulation framework, COEL, which addresses these issues. COEL is the first web-based framework of its kind. A visually pleasing and intuitive user interface, simulations that run on a large computational grid, reliable database storage, and transactional services make COEL ideal for collaborative research and education. COEL's most prominent features include ODE-based simulations of chemical reaction networks and multicompartment reaction networks, with rich options for user interactions with those networks. COEL provides DNA-strand displacement transformations and visualization (and is to our knowledge the first CRN framework to do so), GA optimization of rate constants, expression validation, an application-wide plotting engine, and SBML/Octave/Matlab export. We also present an overview of the underlying software and technologies employed and describe the main architectural decisions driving our development. COEL is available at http://coel-sim.org for selected research teams only. We plan to provide a part of COEL's functionality to the general public in the near future.Comment: 23 pages, 12 figures, 1 tabl

The role of the RM-ODP computational viewpoint concepts in the MDA approach

An MDA design approach should be able to accommodate designs at different levels of platform-independence. We have proposed a design approach previously (in [2]), which allows these levels to be identified. An important feature of this approach is the notion of abstract platform. An abstract platform is determined by the platform characteristics that are relevant for applications at a certain level of platform-independence, and must be established by considering various design goals. In this paper, we define a framework that makes it possible to use RM-ODP concepts in our MDA design approach. This framework allows a recursive application of the computational viewpoint at different levels of platform-independence. This is obtained by equating the RM-ODP notion of infrastructure to our notion of abstract platform

A collaborative platform for integrating and optimising Computational Fluid Dynamics analysis requests

A Virtual Integration Platform (VIP) is described which provides support for the integration of Computer-Aided Design (CAD) and Computational Fluid Dynamics (CFD) analysis tools into an environment that supports the use of these tools in a distributed collaborative manner. The VIP has evolved through previous EU research conducted within the VRShips-ROPAX 2000 (VRShips) project and the current version discussed here was developed predominantly within the VIRTUE project but also within the SAFEDOR project. The VIP is described with respect to the support it provides to designers and analysts in coordinating and optimising CFD analysis requests. Two case studies are provided that illustrate the application of the VIP within HSVA: the use of a panel code for the evaluation of geometry variations in order to improve propeller efficiency; and, the use of a dedicated maritime RANS code (FreSCo) to improve the wake distribution for the VIRTUE tanker. A discussion is included detailing the background, application and results from the use of the VIP within these two case studies as well as how the platform was of benefit during the development and a consideration of how it can benefit HSVA in the future

A service oriented architecture for engineering design

Decision making in engineering design can be effectively addressed by using genetic algorithms to solve multi-objective problems. These multi-objective genetic algorithms (MOGAs) are well suited to implementation in a Service Oriented Architecture. Often the evaluation process of the MOGA is compute-intensive due to the use of a complex computer model to represent the real-world system. The emerging paradigm of Grid Computing offers a potential solution to the compute-intensive nature of this objective function evaluation, by allowing access to large amounts of compute resources in a distributed manner. This paper presents a grid-enabled framework for multi-objective optimisation using genetic algorithms (MOGA-G) to aid decision making in engineering design

Principles and Concepts of Agent-Based Modelling for Developing Geospatial Simulations

The aim of this paper is to outline fundamental concepts and principles of the Agent-Based Modelling (ABM) paradigm, with particular reference to the development of geospatial simulations. The paper begins with a brief definition of modelling, followed by a classification of model types, and a comment regarding a shift (in certain circumstances) towards modelling systems at the individual-level. In particular, automata approaches (e.g. Cellular Automata, CA, and ABM) have been particularly popular, with ABM moving to the fore. A definition of agents and agent-based models is given; identifying their advantages and disadvantages, especially in relation to geospatial modelling. The potential use of agent-based models is discussed, and how-to instructions for developing an agent-based model are provided. Types of simulation / modelling systems available for ABM are defined, supplemented with criteria to consider before choosing a particular system for a modelling endeavour. Information pertaining to a selection of simulation / modelling systems (Swarm, MASON, Repast, StarLogo, NetLogo, OBEUS, AgentSheets and AnyLogic) is provided, categorised by their licensing policy (open source, shareware / freeware and proprietary systems). The evaluation (i.e. verification, calibration, validation and analysis) of agent-based models and their output is examined, and noteworthy applications are discussed.Geographical Information Systems (GIS) are a particularly useful medium for representing model input and output of a geospatial nature. However, GIS are not well suited to dynamic modelling (e.g. ABM). In particular, problems of representing time and change within GIS are highlighted. Consequently, this paper explores the opportunity of linking (through coupling or integration / embedding) a GIS with a simulation / modelling system purposely built, and therefore better suited to supporting the requirements of ABM. This paper concludes with a synthesis of the discussion that has proceeded. The aim of this paper is to outline fundamental concepts and principles of the Agent-Based Modelling (ABM) paradigm, with particular reference to the development of geospatial simulations. The paper begins with a brief definition of modelling, followed by a classification of model types, and a comment regarding a shift (in certain circumstances) towards modelling systems at the individual-level. In particular, automata approaches (e.g. Cellular Automata, CA, and ABM) have been particularly popular, with ABM moving to the fore. A definition of agents and agent-based models is given; identifying their advantages and disadvantages, especially in relation to geospatial modelling. The potential use of agent-based models is discussed, and how-to instructions for developing an agent-based model are provided. Types of simulation / modelling systems available for ABM are defined, supplemented with criteria to consider before choosing a particular system for a modelling endeavour. Information pertaining to a selection of simulation / modelling systems (Swarm, MASON, Repast, StarLogo, NetLogo, OBEUS, AgentSheets and AnyLogic) is provided, categorised by their licensing policy (open source, shareware / freeware and proprietary systems). The evaluation (i.e. verification, calibration, validation and analysis) of agent-based models and their output is examined, and noteworthy applications are discussed.Geographical Information Systems (GIS) are a particularly useful medium for representing model input and output of a geospatial nature. However, GIS are not well suited to dynamic modelling (e.g. ABM). In particular, problems of representing time and change within GIS are highlighted. Consequently, this paper explores the opportunity of linking (through coupling or integration / embedding) a GIS with a simulation / modelling system purposely built, and therefore better suited to supporting the requirements of ABM. This paper concludes with a synthesis of the discussion that has proceeded

A Framework for Evaluating Model-Driven Self-adaptive Software Systems

In the last few years, Model Driven Development (MDD), Component-based Software Development (CBSD), and context-oriented software have become interesting alternatives for the design and construction of self-adaptive software systems. In general, the ultimate goal of these technologies is to be able to reduce development costs and effort, while improving the modularity, flexibility, adaptability, and reliability of software systems. An analysis of these technologies shows them all to include the principle of the separation of concerns, and their further integration is a key factor to obtaining high-quality and self-adaptable software systems. Each technology identifies different concerns and deals with them separately in order to specify the design of the self-adaptive applications, and, at the same time, support software with adaptability and context-awareness. This research studies the development methodologies that employ the principles of model-driven development in building self-adaptive software systems. To this aim, this article proposes an evaluation framework for analysing and evaluating the features of model-driven approaches and their ability to support software with self-adaptability and dependability in highly dynamic contextual environment. Such evaluation framework can facilitate the software developers on selecting a development methodology that suits their software requirements and reduces the development effort of building self-adaptive software systems. This study highlights the major drawbacks of the propped model-driven approaches in the related works, and emphasise on considering the volatile aspects of self-adaptive software in the analysis, design and implementation phases of the development methodologies. In addition, we argue that the development methodologies should leave the selection of modelling languages and modelling tools to the software developers.Comment: model-driven architecture, COP, AOP, component composition, self-adaptive application, context oriented software developmen

Analysis domain model for shared virtual environments

The field of shared virtual environments, which also encompasses online games and social 3D environments, has a system landscape consisting of multiple solutions that share great functional overlap. However, there is little system interoperability between the different solutions. A shared virtual environment has an associated problem domain that is highly complex raising difficult challenges to the development process, starting with the architectural design of the underlying system. This paper has two main contributions. The first contribution is a broad domain analysis of shared virtual environments, which enables developers to have a better understanding of the whole rather than the part(s). The second contribution is a reference domain model for discussing and describing solutions - the Analysis Domain Model