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

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Recent Achievements in Numerical Simulation in Sheet Metal Forming Processes

Purpose of this paper: During the recent 10-15 years, Computer Aided Process Planning and Die Design evolved as one of the most important engineering tools in sheet metal forming, particularly in the automotive industry. This emerging role is strongly emphasized by the rapid development of Finite Element Modelling, as well. The purpose of this paper is to give a general overview about the recent achievements in this very important field of sheet metal forming and to introduce some special results in this development activity. Design/methodology/approach: Concerning the CAE activities in sheet metal forming, there are two main approaches: one of them may be regarded as knowledge based process planning, whilst the other as simulation based process planning. The author attempts to integrate these two separate developments in knowledge and simulation based approach by linking commercial CAD and FEM systems. Findings: Applying the above approach a more powerful and efficient process planning and die design solution can be achieved radically reducing the time and cost of product development cycle and improving product quality. Research limitations: Due to the different modelling approaches in CAD and FEM systems, the biggest challenge is to enhance the robustness of data exchange capabilities between various systems to provide an even more streamlined information flow. Practical implications: The proposed integrated solutions have great practical importance to improve the global competitiveness of sheet metal forming in the very important segment of industry. Originality/value: The concept described in this paper may have specific value both for process planning and die design engineers

Integrated Process Simulation and Die Design in Sheet Metal Forming

During the recent 10-15 years, Computer Aided Process Planning and Die Design evolved as one of the most important engineering tools in sheet metal forming, particularly in the automotive industry. This emerging role is strongly emphasized by the rapid development of Finite Element Modelling, as well. The purpose of this paper is to give a general overview about the recent achievements in this very important field of sheet metal forming and to introduce some special results in this development activity. Therefore, in this paper, an integrated process simulation and die design system developed at the University of Miskolc, Department of Mechanical Engineering will be analysed. The proposed integrated solutions have great practical importance to improve the global competitiveness of sheet metal forming in the very important segment of industry. The concept described in this paper may have specific value both for process planning and die design engineers

A framework of web-based conceptual design

A web-based conceptual design prototype system is presented. The system consists of four parts which interpret on-line sketches as 2D and 3D geometry, extract 3D hierarchical configurations, allow editing of component behaviours, and produce VRML-based behavioural simulations for design verification and web-based application. In the first part, on-line freehand sketched input is interpreted as 2D and 3D geometry, which geometrically represents conceptual design. The system then infers 3D configuration by analysing 3D modelling history. The configuration is described by a parent–child hierarchical relationship and relative positions between two geometric components. The positioning information is computed with respect to the VRML97 specification. In order to verify the conceptual design of a product, the behaviours can be specified interactively on different components. Finally, the system creates VRML97 formatted files for behavioural simulation and collaborative design application over the Internet. The paper gives examples of web-based applications. This work forms a part of a research project into the design and establishing of modular machines for automation manufacture. A consortium of leading automotive companies is collaborating on the research project

Shape interpretation with design computing

How information is interpreted has significant impact on how it can be used. This is particularly important in design where information from a wide variety of sources is used in a wide variety of contexts and in a wide variety of ways. This paper is concerned with the information that is created, modified and analysed during design processes, specifically with the information that is represented in shapes. It investigates how design computing seeks to support these processes, and the difficulties that arise when it is necessary to consider alternative interpretations of shape. The aim is to establish the problem of shape interpretation as a general challenge for research in design computing, rather than a difficulty that is to be overcome within specific processes. Shape interpretations are common characteristics of several areas of enquiry in design computing. This paper reviews these, brings an integrated perspective and draws conclusions about how this underlying process can be supported

Case Based Reasoning and TRIZ : a coupling for Innovative conception in Chemical Engineering

With the evolutions of the surrounding world market, researchers and engineers have to propose technical innovations. Nevertheless, Chemical Engineering community demonstrates a small interest for innovation compared to other engineering fields. In this paper, an approach to accelerate inventive preliminary design for Chemical Engineering is presented. This approach uses Case Based Reasoning (CBR) method to model, to capture, to store and to make available the knowledge deployed during design. CBR is a very interesting method coming from Artificial Intelligence, for routine design. Indeed, in CBR the main assumption is that a new problem of design can be solved with the help of past successful ones. Consequently, the problem solving process is based on past successful solutions therefore the design is accelerated but creativity is limited and not stimulated. Our approach is an extension of the CBR method from routine design to inventive design. One of the main drawbacks of this method is that it is restricted in one particular domain of application. To propose inventive solution, the level of abstraction for problem resolution must be increased. For this reason CBR is coupled with the TRIZ theory (Russian acronym for Theory of solving inventive problem). TRIZ is a problem solving method that increases the ability to solve creative problems thanks to its capacity to give access to the best practices in all the technical domains. The proposed synergy between CBR and TRIZ combines the main advantages of CBR (ability to store and to reuse rapidly knowledge) and those of TRIZ (no trade off during resolution, inventive solutions). Based on this synergy, a tool is developed and a mere example is treated