DVMS 1.5: A user manual (the data visualization and modeling system)

The data available during the drug discovery process is vast in amount and diverse in nature. To gain useful information from such data, an effective visualisation tool is required. To provide better visualisation facilities to the domain experts (screening scientist, biologist, chemist, etc.),we developed a software which is based on recently developed principled visualisation algorithms such as Generative Topographic Mapping (GTM) and Hierarchical Generative Topographic Mapping (HGTM). The software also supports conventional visualisation techniques such as Principal Component Analysis, NeuroScale, PhiVis, and Locally Linear Embedding (LLE). The software also provides global and local regression facilities . It supports regression algorithms such as Multilayer Perceptron (MLP), Radial Basis Functions network (RBF), Generalised Linear Models (GLM), Mixture of Experts (MoE), and newly developed Guided Mixture of Experts (GME). This user manual gives an overview of the purpose of the software tool, highlights some of the issues to be taken care while creating a new model, and provides information about how to install & use the tool. The user manual does not require the readers to have familiarity with the algorithms it implements. Basic computing skills are enough to operate the software.

miniDVMS v1.8 : A user manual(The data visualization and modeling system)

Today, the data available to tackle many scientific challenges is vast in quantity and diverse in nature. The exploration of heterogeneous information spaces requires suitable mining algorithms as well as effective visual interfaces. miniDVMS v1.8 provides a flexible visual data mining framework which combines advanced projection algorithms developed in the machine learning domain and visual techniques developed in the information visualisation domain. The advantage of this interface is that the user is directly involved in the data mining process. Principled projection methods, such as generative topographic mapping (GTM) and hierarchical GTM (HGTM), are integrated with powerful visual techniques, such as magnification factors, directional curvatures, parallel coordinates, and user interaction facilities, to provide this integrated visual data mining framework. The software also supports conventional visualisation techniques such as principal component analysis (PCA), Neuroscale, and PhiVis. This user manual gives an overview of the purpose of the software tool, highlights some of the issues to be taken care while creating a new model, and provides information about how to install and use the tool. The user manual does not require the readers to have familiarity with the algorithms it implements. Basic computing skills are enough to operate the software.

Modelling and improving maintenance decisions:Having foresight with simulation and artificial intelligence

Machine breakdowns are one of the main sources of disruption and throughput fluctuation in highly automated production facilities. One element in reducing this disruption is ensuring that the maintenance team responds correctly to machine failures. It is, however, difficult to determine the current practice employed by the maintenance team, let alone suggest improvements to it. 'Knowledge based improvement' is a methodology that aims to address this issue, by (a) eliciting knowledge on current practice, (b) evaluating that practice and (c) looking for improvements. The methodology, based on visual interactive simulation and artificial intelligence methods, and its application to a Ford engine assembly facility are described. Copyright © 2002 Society of Automotive Engineers, Inc.

Knowledge based improvement:simulation and artificial intelligence for identifying and improving human decision-making in an operations systems

The performance of most operations systems is significantly affected by the interaction of human decision-makers. A methodology, based on the use of visual interactive simulation (VIS) and artificial intelligence (AI), is described that aims to identify and improve human decision-making in operations systems. The methodology, known as 'knowledge-based improvement' (KBI), elicits knowledge from a decision-maker via a VIS and then uses AI methods to represent decision-making. By linking the VIS and AI representation, it is possible to predict the performance of the operations system under different decision-making strategies and to search for improved strategies. The KBI methodology is applied to the decision-making surrounding unplanned maintenance operations at a Ford Motor Company engine assembly plant.

Simulation and control of a stepping motor

Open-loop operatlon of the stepping motor exploits the inherent advantages of the machine. For near optimum operation: in this mode, however, an accurate system model is required to facilitate controller design. Such a model must be comprehensive and take account of the non-linearities inherent in the system. The result is a complex formulation which can be made manageable with a computational aid. A digital simulation of a hybrid type stepping motor and its associated drive circuit is proposed. The simulation is based upon a block diagram model which includes reasonable approximations to the major non-linearities. The simulation is shown to yield accurate performance predictions. The determination of the transfer functions is based upon the consideration of the physical processes involved rather than upon direct input-outout measurements. The effects of eddy currents, saturation, hysteresis, drive circuit characteristics and non-linear torque displacement characteristics are considered and methods of determining transfer functions, which take account of these effects, are offered. The static torque displacement characteristic is considered in detail and a model is proposed which predicts static torque for any combination of phase currents and shaft position. Methods of predicting the characteristic directly from machine geometry are investigated. Drive circuit design for high efficiency operation is considered and a model of a bipolar, bilevel circuit is proposed. The transfers between stator voltage and stator current and between stator current and air gap flux are complicated by the effects of eddy currents, saturation and hysteresis. Frequency response methods, combined with average inductance measurements, are shown to yield reasonable transfer functions. The modelling procedure and subsequent digital simulation is concluded to be a powerful method of non-linear analysis.

Spray drier simulation and air flow pattern studies

The literature pertaining to the key stages of spray drying has been reviewed in the context of the mathematical modelling of drier performance. A critical review is also presented of previous spray drying models. A new mathematical model has been developed for prediction of spray drier performance. This is applicable to slurries of rigid, porous crust-forming materials to predict trajectories and drying profiles for droplets with a distribution of sizes sprayed from a centrifugal pressure nozzle. The model has been validated by comparing model predictions to experimental data from a pilot-scale counter-current drier and from a full-scale co-current drier. For the latter, the computed product moisture content was within 2%, and the computed air exit temperature within 10oC of experimental data. Air flow patterns have been investigated in a 1.2m diameter transparent countercurrent spray tower by flow visualisation. Smoke was introduced into various zones within the tower to trace the direction, and gauge the intensity, of the air flow. By means of a set of variable-angle air inlet nozzles, a variety of air entry configurations was investigated. The existence of a core of high rotational and axial velocity channelling up the axis of the tower was confirmed. The stability of flow within the core was found to be strongly dependent upon the air entry arrangement. A probe was developed for the measurement of air temperature and humidity profiles. This was employed for studying evaporation of pure water drops in a 1.2m diameter pilot-scale counter-current drier. A rapid approach to the exit air properties was detected within a 1m distance from the air entry ports. Measured radial profiles were found to be virtually flat but, from the axial profiles, the existence of plug-flow, well-mixed-flow and some degree of air short-circuiting can be inferred. The model and conclusions should assist in the improved design and optimum operation of industrial spray driers.

Acousto-optic effect in microstructured polymer fiber bragg gratings : simulation and experimental overview

A fine control of the microstructured polymer fiber Bragg grating spectrum properties, such as maximum reflected power and 3-dB bandwidth, through acousto-optic modulation is presented. For simulation purposes, the device is modelled as a single structure, comprising a silica horn and a fiber Bragg grating. For similar sized structures a good correlation between the numerical results and the experimental data is obtained, allowing the strain field to be completely characterized along the whole structure. It is also shown that the microstructured polymer fiber Bragg grating requires less effort from the piezoelectric actuator to produce modification in the grating spectrum when compared with a silica fiber Bragg grating. This technique has potential to be applied on tunable optical filters and tunable cavities for photonic applications.

CFD and bubble column reactors:simulation and experiment

The simulation of two-phase flow in bubble columns using commercially available software fromFluent Incorporated is presented here. Data from a bubble column with a ratio of height to thecolumn diameter of 5 : 1 are compared with simulations and experimental results for time-averaged velocity and Reynolds stress proles are used to validate transient, two-dimensional simulations.The models are based on multiphase biological reactors with applications in the food industry. An example case of the mass transfer of oxygen through the liquid phase is also presented.

Simulation and Evaluation of High-Voltage Power Systems for Civil Aircraft

A status report of the modelling and simulation work that is being undertaken as part of the TIMES (Totally Integrated More Electric Systems) project is presented. Dynamic power quality simulations have been used to asses the performance of the electrical system of a EMA based actuation system for an Airbus A330 size aircraft, for both low voltage 115 V, and high voltage 230 V three-phase AC systems. The high voltage system is shown to have benefits in terms of power quality and reduced size and weight of equipment.

Modelling, simulation and validation of a twelve-pulse autotransformer rectifier for aerospace applications

A microcap SPICE circuit-level model of a 12-pulse autotransformer based rectifier for an aircraft fuel-pump motor drive is described. The importance of including the nonlinear magnetising inductance of the interphase transformers is illustrated. Small supply voltage distortions are seen to result in current imbalance in the interphase transformers, degrading the rectifier input current, and may lead to infringement of the power quality specification. The model has been validated for various operating supply voltages, frequencies and output powers, against measurements from a 3.75 kW unit.

Unravelling the photodegradation mechanisms of a low bandgap polymer by combining experimental and modeling approaches

Large-scale introduction of Organic Solar Cells (OSCs) onto the market is currently limited by their poor stability in light and air, factors present in normal working conditions for these devices. Thus, great efforts have to be undertaken to understand the photodegradation mechanisms of their organic materials in order to find solutions that mitigate these effects. This study reports on the elucidation of the photodegradation mechanisms occurring in a low bandgap polymer, namely, Si-PCPDTBT (poly[(4,4′-bis(2-ethylhexyl)dithieno[3,2-b:2′,3′-d]silole)-2,6-diyl-alt-(4,7-bis(2-thienyl)-2,1,3-benzothiadiazole)-5,5′-diyl]). Complementary analytical techniques (AFM, HS-SPME-GC-MS, UV-vis and IR spectroscopy) have been employed to monitor the modification of the chemical structure of the polymer upon photooxidative aging and the subsequent consequences on its architecture and nanomechanical properties. Furthermore, these different characterization techniques have been combined with a theoretical approach based on quantum chemistry to elucidate the evolution of the polymer alkyl side chains and backbone throughout exposure. Si-PCPDTBT is shown to be more stable against photooxidation than the commonly studied p-type polymers P3HT and PCDTBT, while modeling demonstrated the benefits of using silicon as a bridging atom in terms of photostability. (Figure Presented).

Acousto-optic effect in microstructured polymer fiber bragg gratings:simulation and experimental overview

A fine control of the microstructured polymer fiber Bragg grating spectrum properties, such as maximum reflected power and 3-dB bandwidth, through acousto-optic modulation is presented. For simulation purposes, the device is modelled as a single structure, comprising a silica horn and a fiber Bragg grating. For similar sized structures a good correlation between the numerical results and the experimental data is obtained, allowing the strain field to be completely characterized along the whole structure. It is also shown that the microstructured polymer fiber Bragg grating requires less effort from the piezoelectric actuator to produce modification in the grating spectrum when compared with a silica fiber Bragg grating. This technique has potential to be applied on tunable optical filters and tunable cavities for photonic applications.

Implementing an agent-based model with a spatial visual display in discrete-event simulation software

There has been an increasing interest in the use of agent-based simulation and some discussion of the relative merits of this approach as compared to discrete-event simulation. There are differing views on whether an agent-based simulation offers capabilities that discrete-event cannot provide or whether all agent-based applications can at least in theory be undertaken using a discrete-event approach. This paper presents a simple agent-based NetLogo model and corresponding discrete-event versions implemented in the widely used ARENA software. The two versions of the discrete-event model presented use a traditional process flow approach normally adopted in discrete-event simulation software and also an agent-based approach to the model build. In addition a real-time spatial visual display facility is provided using a spreadsheet platform controlled by VBA code embedded within the ARENA model. Initial findings from this investigation are that discrete-event simulation can indeed be used to implement agent-based models and with suitable integration elements such as VBA provide the spatial displays associated with agent-based software.

Simulation and experimental analysis of a brushless electrically excited synchronous machine with a hybrid rotor

Electrically excited synchronous machines with brushes and slip rings are popular but hardly used in inflammable and explosive environments. This paper proposes a new brushless electrically excited synchronous motor with a hybrid rotor. It eliminates the use of brushes and slip rings so as to improve the reliability and cost-effectiveness of the traction drive. The proposed motor is characterized with two sets of stator windings with two different pole numbers to provide excitation and drive torque independently. This paper introduces the structure and operating principle of the machine, followed by the analysis of the air-gap magnetic field using the finite-element method. The influence of the excitation winding's pole number on the coupling capability is studied and the operating characteristics of the machine are simulated. These are further examined by the experimental tests on a 16 kW prototype motor. The machine is proved to have good static and dynamic performance, which meets the stringent requirements for traction applications.