Computer-aided-design of saturated magnetic lenses for electron microscopes

In the last few years, there has been considerable interest in using saturated magnetic objective lenses in high resolution electron microscopes. Such lenses, in present commercial electron microscopes, are energized either by conventional or superconducting coils. Very little work, however, has been reported on the use of conventional coils in saturated magnetic electron lenses. The present investigation has been concerned with the design of high flux density saturated objective lenses of both single and double polepiece types which may be energized by conventional coils and in some cases by superconducting coils. Such coils have the advantage of being small and capable of carrying high current densities. The present work has been carried out with the aid of several computer programs based on the finite element method. The effect of the shape and position of the energizing coil on the electron optical parameter has been investigated. Electron optical properties such as chromatic and spherical aberration have been studies in detail for saturated single and double polepiece lenses. Several high flux density coils of different shapes have been investigated. The choice of the most favourable coil shape and position subject to the operational requirements, has been studied in some detail. The focal properties of such optimised lenses have been computed and compared.

Computer aided design and analysis of cold formed sections

The work reported in this thesis is concerned with the improvement and expansion of the assistance given to the designer by the computer in the design of cold formed sections. The main contributions have been in four areas, which have consequently led to the fifth, the development of a methodology to optimise designs. This methodology can be considered an `Expert Design System' for cold formed sections. A different method of determining section properties of profiles was introduced, using the properties of line and circular elements. Graphics were introduced to show the outline of the profile on screen. The analysis of beam loading has been expanded to beam loading conditions where the number of supports, point loads, and uniform distributive loads can be specified by the designer. The profile can then be checked for suitability for the specified type of loading. Artificial Intelligence concepts have been introduced to give the designer decision support from the computer, in combination with the computer aided design facilities. The more complex decision support was adopted through the use of production rules. All the support was based on the British standards. A method has been introduced, by which the appropriate use of stiffeners can be determined and consequently designed by the designer. Finally, the methodology by which the designer is given assistance from the computer, without constraining the designer, was developed. This methodology gives advice to the designer on possible methods of improving the design, but allows the designer to reject that option, and analyse the profile accordingly. The methodology enables optimisation to be achieved by the designer, designing variety of profiles for a particular loading, and determining which one is best suited.

Computer aided design and manufacture of form-rolls

Cold roll forming of thin-walled sections is a very useful process in the sheet metal industry. However, the conventional method for the design and manufacture of form-rolls, the special tooling used in the cold roll forming process, is a very time consuming and skill demanding exercise. This thesis describes the establishment of a stand-alone minicomputer based CAD/CAM system for assisting the design and manufacture of form-rolls. The work was undertaken in collaboration with a leading manufacturer of thin-walled sections. A package of computer programs have been developed to provide computer aids for every aspect of work in form-roll design and manufacture. The programs have been successfully implemented, as an integrated CAD/CAM software system, on the ICL PERQ minicomputer with graphics facilities. Thus, the developed CAD/CAM system is a single-user workstation, with software facilities to help the user to perform the conventional roll design activities including the design of the finished section, the flower pattern, and the form-rolls. A roll editor program can then be used to modify, if required, the computer generated roll profiles. As far as manufacturing is concerned, a special-purpose roll machining program and postprocessor can be used in conjunction to generate the NC control part-programs for the production of form-rolls by NC turning. Graphics facilities have been incorporated into the CAD/CAM software programs to display drawings interactively on the computer screen throughout all stages of execution of the CAD/CAM software. It has been found that computerisation can shorten the lead time in all activities dealing with the design and manufacture of form-rolls, and small or medium size manufacturing companies can gain benefits from the CAD/CM! technology by developing, according to its own specification, a tailor-made CAD/CAM software system on a low cost minicomputer.

Computer-aided design, synthesis and screening of potential anti-microbial compounds

The work presented in this thesis falls into three main categories: The design and synthesis of potential anti-tuberculosis drugs targeting a mycobacterial esterase and the enzyme dUTPase; synthesis and anti-microbial SAR studies on a set of carboxamidrazones; synthesis and anti-microbial SAR studies on a set of thiosem icarbazones.

The Use of Situation Representation when Searching for Solutions in Computer Aided Design Systems

Projects solutions reuse methodology is offered for software development. The main idea consists in connection of the system objective with the situation using the entities which describe the condition of the system in the process of the objective statement. Every situation is associated with one or several design solutions, which can be used at the development. Based on this connection the situation representing language has been created, it lets to express a problem situation using a natural language describe. The similarity measure has been built to compare situations, it is based on the similarity coefficients with adding the absent part weight.

Computer Aided Design Algorithmic Technique for Very Large Scale Integrated Circuit Design and Smart Home Embedded System Design

To tackle the challenges at circuit level and system level VLSI and embedded system design, this dissertation proposes various novel algorithms to explore the efficient solutions. At the circuit level, a new reliability-driven minimum cost Steiner routing and layer assignment scheme is proposed, and the first transceiver insertion algorithmic framework for the optical interconnect is proposed. At the system level, a reliability-driven task scheduling scheme for multiprocessor real-time embedded systems, which optimizes system energy consumption under stochastic fault occurrences, is proposed. The embedded system design is also widely used in the smart home area for improving health, wellbeing and quality of life. The proposed scheduling scheme for multiprocessor embedded systems is hence extended to handle the energy consumption scheduling issues for smart homes. The extended scheme can arrange the household appliances for operation to minimize monetary expense of a customer based on the time-varying pricing model.

Computer-Aided Business Model Design

There is a lack of dedicated tools for business model design at a strategic level. However, in today's economic world the need to be able to quickly reinvent a company's business model is essential to stay competitive. This research focused on identifying the functionalities that are necessary in a computer-aided design (CAD) tool for the design of business models in a strategic context. Using design science research methodology a series of techniques and prototypes have been designed and evaluated to offer solutions to the problem. The work is a collection of articles which can be grouped into three parts: First establishing the context of how the Business Model Canvas (BMC) is used to design business models and explore the way in which CAD can contribute to the design activity. The second part extends on this by proposing new technics and tools which support elicitation, evaluation (assessment) and evolution of business models design with CAD. This includes features such as multi-color tagging to easily connect elements, rules to validate coherence of business models and features that are adapted to the correct business model proficiency level of its users. A new way to describe and visualize multiple versions of a business model and thereby help in addressing the business model as a dynamic object was also researched. The third part explores extensions to the business model canvas such as an intermediary model which helps IT alignment by connecting business model and enterprise architecture. And a business model pattern for privacy in a mobile environment, using privacy as a key value proposition. The prototyped techniques and proposition for using CAD tools in business model modeling will allow commercial CAD developers to create tools that are better suited to the needs of practitioners.

Computer-aided procedure for optimization of layer thickness uniformity in thermal evaporation physical vapor deposition chambers for lens coating

A computer-aided method to improve the thickness uniformity attainable when coating multiple substrates inside a thermal evaporation physical vapor deposition unit is presented. The study is developed for the classical spherical (dome-shaped) calotte and also for a plane sector reversible holder setup. This second arrangement is very useful for coating both sides of the substrate, such as antireflection multilayers on lenses. The design of static correcting shutters for both kinds of configurations is also discussed. Some results of using the method are presented as an illustration.

Computer aided manufacturing of geometric models

As systems for computer-aided-design and production of mechanical parts have developed, there has arisen a need for techniques for the comprehensive description of the desired part, including its 3-D shape. The creation and manipulation of shapes is generally known as geometric modelling. It is desirable that links be established between geometric modellers and machining programs. Currently, unbounded APT and some bounded geometry systems are being widely used in manufacturing industry for machining operations such as: milling, drilling, boring and turning, applied mainly to engineering parts. APT systems, however, are presently only linked to wire-frame drafting systems. The combination of a geometric modeller and APT will provide a powerful manufacturing system for industry from the initial design right through part manufacture using NC machines. This thesis describes a recently developed interface (ROMAPT) between a bounded geometry modeller (ROMULUS) and an unbounded NC processor (APT). A new set of theoretical functions and practical algorithms for the computer aided manufacturing of 3D solid geometric model has been investigated. This work has led to the development of a sophisticated computer program, ROMAPT, which provides a new link between CAD (in form of a goemetric modeller ROMULUS) and CAM (in form of the APT NC system). ROMAPT has been used to machine some engineering prototypes successfully both in soft foam material and aluminium. It has been demonstrated above that the theory and algorithms developed by the author for the development of computer aided manufacturing of 3D solid modelling are both valid and applicable. ROMAPT allows the full potential of a solid geometric modeller (ROMULUS) to be further exploited for NC applications without requiring major investment in new NC processor. ROMAPT supports output in APT-AC, APT4 and the CAM-I SSRI NC languages.

Linking finite-element analysis and computer-aided drafting processes

The aim of this research was to investigate the integration of computer-aided drafting and finite-element analysis in a linked computer-aided design procedure and to develop the necessary software. The Be'zier surface patch for surface representation was used to bridge the gap between the rather separate fields of drafting and finite-element analysis because the surfaces are defined by analytical functions which allow systematic and controlled variation of the shape and provide continuous derivatives up to any required degree. The objectives of this research were achieved by establishing : (i) A package which interpretes the engineering drawings of plate and shell structures and prepares the Be'zier net necessary for surface representation. (ii) A general purpose stand-alone meshed-surface modelling package for surface representation of plates and shells using the Be'zier surface patch technique. (iii) A translator which adapts the geometric description of plate and shell structures as given by the meshed-surface modeller to the form needed by the finite-element analysis package. The translator was extended to suit fan impellers by taking advantage of their sectorial symmetry. The linking processes were carried out for simple test structures, simplified and actual fan impellers to verify the flexibility and usefulness of the linking technique adopted. Finite-element results for thin plate and shell structures showed excellent agreement with those obtained by other investigators while results for the simplified and actual fan impellers also showed good agreement with those obtained in an earlier investigation where finite-element analysis input data were manually prepared. Some extensions of this work have also been discussed.

High-speed solid-rotor induction machine – calculation program

The aim of this thesis is to utilize the technology developed at LUT and to provide an easy tool for high-speed solid-rotor induction machine preliminary design. Computer aided design tool MathCAD has been chosen as the environment for realizing the calculation program. Four versions of the design program have been made depending on the motor rotor type. The first rotor type is an axially slitted solid-rotor with steel end rings. The next one is an axially slitted solid-rotor with copper end rings. The third machine type is a solid rotor with deep, rectangular copper bars and end rings (squirrel cage). And the last one is a solid-rotor with round copper bars and end rings (squirrel cage). Each type of rotor has its own specialties but a general thread of design is common. This paper follows the structure of the calculating program and explains some features and formulas. The attention is concentrated on the difference between laminated and solid-rotor machine design principles. There is no deep analysis of the calculation ways are presented. References for all solution methods appearing during the design procedure are given for more detailed studying. This thesis pays respect to the latest innovations in solid-rotor machines theory. Rotor ends’ analytical calculation follows the latest knowledge in this field. Correction factor for adjusting the rotor impedance is implemented. The purpose of the created design program is to calculate the preliminary dimensions of the machine according to initial data. Obtained results are not recommended for exact machine development. Further more detailed design should be done in a finite element method application. Hence, this thesis is a practical tool for the prior evaluating of the high-speed machine with different solid-rotor types parameters.

Study of ligand-based virtual screening tools in computer-aided drug design

Virtual screening is a central technique in drug discovery today. Millions of molecules can be tested in silico with the aim to only select the most promising and test them experimentally. The topic of this thesis is ligand-based virtual screening tools which take existing active molecules as starting point for finding new drug candidates. One goal of this thesis was to build a model that gives the probability that two molecules are biologically similar as function of one or more chemical similarity scores. Another important goal was to evaluate how well different ligand-based virtual screening tools are able to distinguish active molecules from inactives. One more criterion set for the virtual screening tools was their applicability in scaffold-hopping, i.e. finding new active chemotypes. In the first part of the work, a link was defined between the abstract chemical similarity score given by a screening tool and the probability that the two molecules are biologically similar. These results help to decide objectively which virtual screening hits to test experimentally. The work also resulted in a new type of data fusion method when using two or more tools. In the second part, five ligand-based virtual screening tools were evaluated and their performance was found to be generally poor. Three reasons for this were proposed: false negatives in the benchmark sets, active molecules that do not share the binding mode, and activity cliffs. In the third part of the study, a novel visualization and quantification method is presented for evaluation of the scaffold-hopping ability of virtual screening tools.