Automated transition state theory calculations for high-throughput kinetics

A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and improve the accuracy of predictive kinetic models, we have developed a high-throughput, fully automated, reaction rate calculation method, AutoTST. The algorithm integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator. The automatically calculated reaction rates compare favorably to existing estimated rates. Comparison against high level theoretical calculations show the new automated method performs better than rate estimates when the estimate is made by a poor analogy. The method will improve by accounting for internal rotor contributions and by improving methods to determine molecular symmetry.Comment: 29 pages, 8 figure

Information technology as boundary object for transformational learning

Collaborative work is considered as a way to improve productivity and value generation in construction. However, recent research demonstrates that socio-cognitive factors related to fragmentation of specialized knowledge may hinder team performance. New methods based on theories of practice are emerging in Computer Supported Collaborative Work and organisational learning to break these knowledge boundaries, facilitating knowledge sharing and the generation of new knowledge through transformational learning. According to these theories, objects used in professional practice play a key role in mediating interactions. Rules and methods related to these practices are also embedded in these objects. Therefore changing collaborative patterns demand reconfiguring objects that are at the boundary between specialized practices, namely boundary objects. This research is unique in presenting an IT strategy in which technology is used as a boundary object to facilitate transformational learning in collaborative design work

Reusability in software engineering

This paper surveys recent work concerning reusability in software engineering. The current directions in software reusability are discussed, and the two major approaches of reusable building blocks and reusable patterns studied. An extensive bibliography, parts of which are annotated, is included

Process capability assessments in small development firms

[Abstract}: Assessment-based Software Process Improvement (SPI) programs such as the Capability Maturity Model (CMM), Bootstrap, and SPICE (ISO/IEC 15504) are based on formal frameworks and promote the use of systematic processes and management practices for software development. These approaches identify best practices for the management of software development and when applied, enable organizations to understand, control and improve development processes. The purpose of a SPI assessment is to compare the current processes used in an organization with a list of recommended or ‘best’ practices. This research investigates the adoption of SPI initiatives by four small software development firms. These four firms participated in a process improvement program which was sponsored by Software Engineering Australia (SEA) (Queensland). The assessment method was based on SPICE (ISO/IEC 15504) and included an initial assessment, recommendations, and a follow-up meeting. For each firm, before and after snapshots are provided of the capability as assessed on eight processes. The discussion which follows summarizes the improvements realized and considers the critical success factors relating to SPI adoption for small firms

OntoEng: A design method for ontology engineering in information systems

This paper addresses the design problem relating to ontology engineering in the discipline of information systems. Ontology engineering is a realm that covers issues related to ontology development and use throughout its life span. Nowadays, ontology as a new innovation promises to improve the design, semantic integration, and utilization of information systems. Ontologies are the backbone of knowledge-based systems. In addition, they establish sharable and reusable common understanding of specific domains amongst people, information systems, and software agents. Notwithstanding, the ontology engineering literature does not provide adequate guidance on how to build, evaluate, and maintain ontologies. On the basis of the gathered experience during the development of V4 Telecoms Business Model Ontology as well as the conducted integration of the related literature from the design science paradigm, this paper introduces OntoEng and its application as a novel systematic design method for ontology engineering

Mapping customer needs to engineering characteristics: an aerospace perspective for conceptual design

Designing complex engineering systems, such as an aircraft or an aero-engine, is immensely challenging. Formal Systems Engineering (SE) practices are widely used in the aerospace industry throughout the overall design process to minimise the overall design effort, corrective re-work, and ultimately overall development and manufacturing costs. Incorporating the needs and requirements from customers and other stakeholders into the conceptual and early design process is vital for the success and viability of any development programme. This paper presents a formal methodology, the Value-Driven Design (VDD) methodology that has been developed for collaborative and iterative use in the Extended Enterprise (EE) within the aerospace industry, and that has been applied using the Concept Design Analysis (CODA) method to map captured Customer Needs (CNs) into Engineering Characteristics (ECs) and to model an overall ‘design merit’ metric to be used in design assessments, sensitivity analyses, and engineering design optimisation studies. Two different case studies with increasing complexity are presented to elucidate the application areas of the CODA method in the context of the VDD methodology for the EE within the aerospace secto

Designing as Construction of Representations: A Dynamic Viewpoint in Cognitive Design Research

This article presents a cognitively oriented viewpoint on design. It focuses on cognitive, dynamic aspects of real design, i.e., the actual cognitive activity implemented by designers during their work on professional design projects. Rather than conceiving de-signing as problem solving - Simon's symbolic information processing (SIP) approach - or as a reflective practice or some other form of situated activity - the situativity (SIT) approach - we consider that, from a cognitive viewpoint, designing is most appropriately characterised as a construction of representations. After a critical discussion of the SIP and SIT approaches to design, we present our view-point. This presentation concerns the evolving nature of representations regarding levels of abstraction and degrees of precision, the function of external representations, and specific qualities of representation in collective design. Designing is described at three levels: the organisation of the activity, its strategies, and its design-representation construction activities (different ways to generate, trans-form, and evaluate representations). Even if we adopt a "generic design" stance, we claim that design can take different forms depending on the nature of the artefact, and we propose some candidates for dimensions that allow a distinction to be made between these forms of design. We discuss the potential specificity of HCI design, and the lack of cognitive design research occupied with the quality of design. We close our discussion of representational structures and activities by an outline of some directions regarding their functional linkages