Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system

The computational mechanics approach has been applied to the orientational behavior of water molecules in a molecular dynamics simulated water–Na + system. The distinctively different statistical complexity of water molecules in the bulk and in the first solvation shell of the ion is demonstrated. It is shown that the molecules undergo more complex orientational motion when surrounded by other water molecules compared to those constrained by the electric field of the ion. However the spatial coordinates of the oxygen atom shows the opposite complexity behavior in that complexity is higher for the solvation shell molecules. New information about the dynamics of water molecules in the solvation shell is provided that is additional to that given by traditional methods of analysis.

Risk based decision support system for effective implementation of projects

Conventional project management techniques are not always sufficient to ensure time, cost and quality achievement of large-scale construction projects due to complexity in planning, design and implementation processes. The main reasons for project non-achievement are changes in scope and design, changes in government policies and regulations, unforeseen inflation, underestimation and improper estimation. Projects that are exposed to such an uncertain environment can be effectively managed with the application of risk management throughout the project's life cycle. However, the effectiveness of risk management depends on the technique through which the effects of risk factors are analysed/quantified. This study proposes the Analytic Hierarchy Process (AHP), a multiple attribute decision making technique, as a tool for risk analysis because it can handle subjective as well as objective factors in a decision model that are conflicting in nature. This provides a decision support system (DSS) to project management for making the right decision at the right time for ensuring project success in line with organisation policy, project objectives and a competitive business environment. The whole methodology is explained through a case application of a cross-country petroleum pipeline project in India and its effectiveness in project management is demonstrated.

A three dimensional surface measurement and reconstruction system for respiratory function analysis

Respiration is a complex activity. If the relationship between all neurological and skeletomuscular interactions was perfectly understood, an accurate dynamic model of the respiratory system could be developed and the interaction between different inputs and outputs could be investigated in a straightforward fashion. Unfortunately, this is not the case and does not appear to be viable at this time. In addition, the provision of appropriate sensor signals for such a model would be a considerable invasive task. Useful quantitative information with respect to respiratory performance can be gained from non-invasive monitoring of chest and abdomen motion. Currently available devices are not well suited in application for spirometric measurement for ambulatory monitoring. A sensor matrix measurement technique is investigated to identify suitable sensing elements with which to base an upper body surface measurement device that monitors respiration. This thesis is divided into two main areas of investigation; model based and geometrical based surface plethysmography. In the first instance, chapter 2 deals with an array of tactile sensors that are used as progression of existing and previously investigated volumetric measurement schemes based on models of respiration. Chapter 3 details a non-model based geometrical approach to surface (and hence volumetric) profile measurement. Later sections of the thesis concentrate upon the development of a functioning prototype sensor array. To broaden the application area the study has been conducted as it would be fore a generically configured sensor array. In experimental form the system performance on group estimation compares favourably with existing system on volumetric performance. In addition provides continuous transient measurement of respiratory motion within an acceptable accuracy using approximately 20 sensing elements. Because of the potential size and complexity of the system it is possible to deploy it as a fully mobile ambulatory monitoring device, which may be used outside of the laboratory. It provides a means by which to isolate coupled physiological functions and thus allows individual contributions to be analysed separately. Thus facilitating greater understanding of respiratory physiology and diagnostic capabilities. The outcome of the study is the basis for a three-dimensional surface contour sensing system that is suitable for respiratory function monitoring and has the prospect with future development to be incorporated into a garment based clinical tool.

The development of a multi-function computer-assisted instruction system using a hierarchical database structure as the lesson compendium.

Computer-Based Learning systems of one sort or another have been in existence for almost 20 years, but they have yet to achieve real credibility within Commerce, Industry or Education. A variety of reasons could be postulated for this, typically: - cost - complexity - inefficiency - inflexibility - tedium Obviously different systems deserve different levels and types of criticism, but it still remains true that Computer-Based Learning (CBL) is falling significantly short of its potential. Experience of a small, but highly successful CBL system within a large, geographically distributed industry (the National Coal Board) prompted an investigation into currently available packages, the original intention being to purchase the most suitable software and run it on existing computer hardware, alongside existing software systems. It became apparent that none of the available CBL packages were suitable, and a decision was taken to develop an in-house Computer-Assisted Instruction system according to the following criteria: - cheap to run; - easy to author course material; - easy to use; - requires no computing knowledge to use (as either an author or student) ; - efficient in the use of computer resources; - has a comprehensive range of facilities at all levels. This thesis describes the initial investigation, resultant observations and the design, development and implementation of the SCHOOL system. One of the principal characteristics c£ SCHOOL is that it uses a hierarchical database structure for the storage of course material - thereby providing inherently a great deal of the power, flexibility and efficiency originally required. Trials using the SCHOOL system on IBM 303X series equipment are also detailed, along with proposed and current development work on what is essentially an operational CBL system within a large-scale Industrial environment.

Designing a methodology for an office communication and information system:for executives in the Malaysian public sector : the Prime Minister's office

Modern managers are under tremendous pressure in attempting to fulfil a profoundly complex managerial task, that of handling information resources. Information management, an intricate process requiring a high measure of human cognition and discernment, involves matching a manager's lack of information processing capacity against his information needs, with voluminous information at his disposal. The nature of the task will undoubtedly become more complex in the case of a large organisation. Management of large-scale organisations is therefore an exceedingly challenging prospect for any manager to be faced with. A system that supports executive information needs will help reduce managerial and informational mismatches. In the context of the Malaysian public sector, the task of overall management lies with the Prime Minister and the Cabinet. The Prime Minister's Office is presently supporting the Prime Minister's information and managerial needs, although not without various shortcomings. The rigid formalised structure predominant of the Malaysian public sector, so opposed to dynamic treatment of problematic issues as faced by that sector, further escalates the managerial and organisational problem of coping with a state of complexity. The principal features of the research are twofold: the development of a methodology for diagnosing the problem organisation' and the design of an office system. The methodological development is done in the context of the Malaysian public sector, and aims at understanding the complexity of its communication and control situation. The outcome is a viable model of the public sector. `Design', on the other hand, is developing a syntax or language for office systems which provides an alternative to current views on office systems. The design is done with reference to, rather than for, the Prime Minister's Office. The desirable outcome will be an office model called Office Communication and Information System (OCIS).

Expert system design for cold form sections

The concept of an Expert System (ES) has been acknowledged as a very useful tool, but few studies have been carried out in its application to the design of cold rolled sections. This study involves primarily the use of an ES as a tool to improve the design process and to capture the draughtsman's knowledge. Its main purpose is to reduce substantially the time taken to produce a section drawing, thereby facilitating a speedy feedback to the customer. In order to communicate with a draughtsman, it is necessary to use sketches, symbolic representations and numerical data. This increases the complexity of programming an ES, as it is necessary to use a combination of languages so that decisions, calculations, graphical drawings and control of the system can be effected. A production system approach is used and a further step has been taken by introducing an Activator which is an autoexecute operation set up by the ES to operate an external program automatically. To speed up the absorption of new knowledge into the knowledge base, a new Learning System has been constructed. In addition to developing the ES, other software has been written to assist the design process. The section properties software has been introduced to improve the speed and consistency of calculating the section properties. A method of selecting or comparing the most appropriate section for a given specification is also implemented. Simple loading facilities have been introduced to guide the designer as to the loading capacity of the section. This research has concluded that the application of an ES is beneficial and with the activator approach, automated designing can be achieved. On average a complex drawing can be displayed on the screen in about 100 seconds, where over 95% of the initial section design time for repetitive or similar profile can be saved.

Designing a safety management support system using open architecture databases: the requirements of information representation in the support of managers' risk-related decision-making

This research was conducted at the Space Research and Technology Centre o the European Space Agency at Noordvijk in the Netherlands. ESA is an international organisation that brings together a range of scientists, engineers and managers from 14 European member states. The motivation for the work was to enable decision-makers, in a culturally and technologically diverse organisation, to share information for the purpose of making decisions that are well informed about the risk-related aspects of the situations they seek to address. The research examined the use of decision support system DSS) technology to facilitate decision-making of this type. This involved identifying the technology available and its application to risk management. Decision-making is a complex activity that does not lend itself to exact measurement or precise understanding at a detailed level. In view of this, a prototype DSS was developed through which to understand the practical issues to be accommodated and to evaluate alternative approaches to supporting decision-making of this type. The problem of measuring the effect upon the quality of decisions has been approached through expert evaluation of the software developed. The practical orientation of this work was informed by a review of the relevant literature in decision-making, risk management, decision support and information technology. Communication and information technology unite the major the,es of this work. This allows correlation of the interests of the research with European public policy. The principles of communication were also considered in the topic of information visualisation - this emerging technology exploits flexible modes of human computer interaction (HCI) to improve the cognition of complex data. Risk management is itself an area characterised by complexity and risk visualisation is advocated for application in this field of endeavour. The thesis provides recommendations for future work in the fields of decision=making, DSS technology and risk management.

Analysis of magnetoencephaoographic data as a nonlinear dynamical system

This thesis presents the results from an investigation into the merits of analysing Magnetoencephalographic (MEG) data in the context of dynamical systems theory. MEG is the study of both the methods for the measurement of minute magnetic flux variations at the scalp, resulting from neuro-electric activity in the neocortex, as well as the techniques required to process and extract useful information from these measurements. As a result of its unique mode of action - by directly measuring neuronal activity via the resulting magnetic field fluctuations - MEG possesses a number of useful qualities which could potentially make it a powerful addition to any brain researcher's arsenal. Unfortunately, MEG research has so far failed to fulfil its early promise, being hindered in its progress by a variety of factors. Conventionally, the analysis of MEG has been dominated by the search for activity in certain spectral bands - the so-called alpha, delta, beta, etc that are commonly referred to in both academic and lay publications. Other efforts have centred upon generating optimal fits of "equivalent current dipoles" that best explain the observed field distribution. Many of these approaches carry the implicit assumption that the dynamics which result in the observed time series are linear. This is despite a variety of reasons which suggest that nonlinearity might be present in MEG recordings. By using methods that allow for nonlinear dynamics, the research described in this thesis avoids these restrictive linearity assumptions. A crucial concept underpinning this project is the belief that MEG recordings are mere observations of the evolution of the true underlying state, which is unobservable and is assumed to reflect some abstract brain cognitive state. Further, we maintain that it is unreasonable to expect these processes to be adequately described in the traditional way: as a linear sum of a large number of frequency generators. One of the main objectives of this thesis will be to prove that much more effective and powerful analysis of MEG can be achieved if one were to assume the presence of both linear and nonlinear characteristics from the outset. Our position is that the combined action of a relatively small number of these generators, coupled with external and dynamic noise sources, is more than sufficient to account for the complexity observed in the MEG recordings. Another problem that has plagued MEG researchers is the extremely low signal to noise ratios that are obtained. As the magnetic flux variations resulting from actual cortical processes can be extremely minute, the measuring devices used in MEG are, necessarily, extremely sensitive. The unfortunate side-effect of this is that even commonplace phenomena such as the earth's geomagnetic field can easily swamp signals of interest. This problem is commonly addressed by averaging over a large number of recordings. However, this has a number of notable drawbacks. In particular, it is difficult to synchronise high frequency activity which might be of interest, and often these signals will be cancelled out by the averaging process. Other problems that have been encountered are high costs and low portability of state-of-the- art multichannel machines. The result of this is that the use of MEG has, hitherto, been restricted to large institutions which are able to afford the high costs associated with the procurement and maintenance of these machines. In this project, we seek to address these issues by working almost exclusively with single channel, unaveraged MEG data. We demonstrate the applicability of a variety of methods originating from the fields of signal processing, dynamical systems, information theory and neural networks, to the analysis of MEG data. It is noteworthy that while modern signal processing tools such as independent component analysis, topographic maps and latent variable modelling have enjoyed extensive success in a variety of research areas from financial time series modelling to the analysis of sun spot activity, their use in MEG analysis has thus far been extremely limited. It is hoped that this work will help to remedy this oversight.

Development of a conceptual model of the soil-moisture-plant sub-system of the hydrological cycle

The soil-plant-moisture subsystem is an important component of the hydrological cycle. Over the last 20 or so years a number of computer models of varying complexity have represented this subsystem with differing degrees of success. The aim of this present work has been to improve and extend an existing model. The new model is less site specific thus allowing for the simulation of a wide range of soil types and profiles. Several processes, not included in the original model, are simulated by the inclusion of new algorithms, including: macropore flow; hysteresis and plant growth. Changes have also been made to the infiltration, water uptake and water flow algorithms. Using field data from various sources, regression equations have been derived which relate parameters in the suction-conductivity-moisture content relationships to easily measured soil properties such as particle-size distribution data. Independent tests have been performed on laboratory data produced by Hedges (1989). The parameters found by regression for the suction relationships were then used in equations describing the infiltration and macropore processes. An extensive literature review produced a new model for calculating plant growth from actual transpiration, which was itself partly determined by the root densities and leaf area indices derived by the plant growth model. The new infiltration model uses intensity/duration curves to disaggregate daily rainfall inputs into hourly amounts. The final model has been calibrated and tested against field data, and its performance compared to that of the original model. Simulations have also been carried out to investigate the effects of various parameters on infiltration, macropore flow, actual transpiration and plant growth. Qualitatively comparisons have been made between these results and data given in the literature.

The development of the visual system in pre-term infants as assessed by electrophysiological techniques

In an endeavour to provide further insight into the maturation of the human visual system, the contiguous development of the pattern reversal VEP, flash VEP and flash ERG was studied in a group of neurologically normal pre-term infants, born between 28 and 35 weeks gestation. Maturational changes were observed in all the evoked electrophysiological responses recorded, these were mainly characterised by an increase in the complexity of the waveform and a shortening in the latency of the response. Initially the ERG was seen to consist of a broad b-wave only, with the a-wave emerging at an average age of 40 weeks PMA. The a-wave showed only a slight reduction in latency and a modest increase in amplitude as the infant grows older, whereas the changes seen in the ERG b-wave were much more dramatic. Pattern reversal VEPs were successfully recorded for the first time during the pre-term period. Flash VEPs were also recorded for comparison. The neonatal pattern reversal VEP consistently showed a major positive component (P1) of long latency. As the infant grew older, the latency of the P1 component decreased and was found to be negatively correlated with PMA at recording. The appearance of the N1 and N2 components became more frequent as the infant matured. The majority of infants were found to be myopic at birth and refractive error was correlated with PMA, with emmetropisation occurring at about 45 weeks PMA. The pattern reversal VEP in response to 2o checks was apparently unaffected by refractive error.

A need to consider human factors during manufacturing system design

Manufacturing systems that are heavily dependent upon direct workers have an inherent complexity that the system designer is often ill-equipped to understand. This complexity is due to the interactions that cause variations in performance of the workers. Variation in human performance can be explained by many factors, however one important factor that is not currently considered in any detail during the design stage is the physical working environment. This paper presents the findings of ongoing research investigating human performance within manufacturing systems. It sets out to identify the form of the relationships that exist between changes in physical working environmental variables and operator performance. These relationships can provide managers with a decision basis when designing and managing manufacturing systems and their environments.

Modular system design and control for flexible assembly

Flexible Assembly Systems (FASs) are normally associated with the automatic, or robotic, assembly of products, supported by automated material handling systems. However, manual assembly operations are still prevalent within many industries, where the complexity and variety of products prohibit the development of suitable automated assembly equipment. This article presents a generic model for incorporating flexibility into the design and control of assembly operations concerned with high variety/low volume manufacture, drawing on the principles for Flexible Manufacturing Systems (FMS) and Just-in-Time (JIT) delivery. It is based on work being undertaken in an electronics company where the assembly operations have been overhauled and restructured in response to a need for greater flexibility, shorter cycle times and reduced inventory levels. The principles employed are in themselves not original. However, the way they have been combined and tailored has created a total manufacturing control system which represents a new concept for responding to demands placed on market driven firms operating in an uncertain environment.

Complexity and chirality indices for molecular informatics::differential geometry approach

Novel molecular complexity measures are designed based on the quantum molecular kinematics. The Hamiltonian matrix constructed in a quasi-topological approximation describes the temporal evolution of the modelled electronic system and determined the time derivatives for the dynamic quantities. This allows to define the average quantum kinematic characteristics closely related to the curvatures of the electron paths, particularly, the torsion reflecting the chirality of the dynamic system. A special attention has been given to the computational scheme for this chirality measure. The calculations on realistic molecular systems demonstrate reasonable behaviour of the proposed molecular complexity indices.

Knowledge-based system for casting process selection

Design of casting entails the knowledge of various interacting factors that are unique to casting process, and, quite often, product designers do not have the required foundry-specific knowledge. Casting designers normally have to liaise with casting experts in order to ensure the product designed is castable and the optimum casting method is selected. This two-way communication results in long design lead times, and lack of it can easily lead to incorrect casting design. A computer-based system at the discretion of a design engineer can, however, alleviate this problem and enhance the prospect of casting design for manufacture. This paper proposes a knowledge-based expert system approach to assist casting product designers in selecting the most suitable casting process for specified casting design requirements, during the design phase of product manufacture. A prototype expert system has been developed, based on production rules knowledge representation technique. The proposed system consists of a number of autonomous but interconnected levels, each dealing with a specific group of factors, namely, casting alloy, shape and complexity parameters, accuracy requirements and comparative costs, based on production quantity. The user interface has been so designed to allow the user to have a clear view of how casting design parameters affect the selection of various casting processes at each level; if necessary, the appropriate design changes can be made to facilitate the castability of the product being designed, or to suit the design to a preferred casting method.

Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems

The simulated classical dynamics of a small molecule exhibiting self-organizing behavior via a fast transition between two states is analyzed by calculation of the statistical complexity of the system. It is shown that the complexity of molecular descriptors such as atom coordinates and dihedral angles have different values before and after the transition. This provides a new tool to identify metastable states during molecular self-organization. The highly concerted collective motion of the molecule is revealed. Low-dimensional subspaces dynamics is found sensitive to the processes in the whole, high-dimensional phase space of the system. © 2004 Wiley Periodicals, Inc.