Pharmacokinetic software for the health sciences - Choosing the right package for teaching purposes

Computer assisted learning has an important role in the teaching of pharmacokinetics to health sciences students because it transfers the emphasis from the purely mathematical domain to an 'experiential' domain in which graphical and symbolic representations of actions and their consequences form the major focus for learning. Basic pharmacokinetic concepts can be taught by experimenting with the interplay between dose and dosage interval with drug absorption (e.g. absorption rate, bioavailability), drug distribution (e.g. volume of distribution, protein binding) and drug elimination (e.g. clearance) on drug concentrations using library ('canned') pharmacokinetic models. Such 'what if' approaches are found in calculator-simulators such as PharmaCalc, Practical Pharmacokinetics and PK Solutions. Others such as SAAM II, ModelMaker, and Stella represent the 'systems dynamics' genre, which requires the user to conceptualise a problem and formulate the model on-screen using symbols, icons, and directional arrows. The choice of software should be determined by the aims of the subject/course, the experience and background of the students in pharmacokinetics, and institutional factors including price and networking capabilities of the package(s). Enhanced learning may result if the computer teaching of pharmacokinetics is supported by tutorials, especially where the techniques are applied to solving problems in which the link with healthcare practices is clearly established.

Simulation and dynamics of freeway traffic

This paper presents the new package entitled Simulator of Intelligent Transportation Systems (SITS) and a computational oriented analysis of traffic dynamics. The SITS adopts a microscopic simulation approach to reproduce real traffic conditions considering different types of vehicles, drivers and roads. A set of experiments with the SITS reveal the dynamic phenomena exhibited by this kind of system. For this purpose a modelling formalism is developed that embeds the statistics and the Laplace transform. The results make possible the adoption of classical system theory tools and point out that it is possible to study traffic systems taking advantage of the knowledge gathered with automatic control algorithms. A complementary perspective for the analysis of the traffic flow is also quantified through the entropy measure.

USER'S GUIDE FOR ADVANCED PROCESS SIMULATION SOFTWARE APROS 5

Tässä diplomityössä tehtiin käyttäjän opas kehittyneelle prosessisimulointiohjelmistolle APROS 5. Opas on osa VTT Energialle tehtävää APROS 5 käyttäjän koulutuspakettia, joka julkaistaan myöhemmin CD-ROM -muotoisena. Prosessisimulointiohjelmistoa AAPROS 5 voidaan käyttää termohydraulisten prosessien, automaatiopiirien ja sähköjärjestelmien mallinnuksessa. Ohjelma sisältää myös neutroniikkamallin ydinreaktorin käyttäytymisen mallintamiseksi. APROS:in aikaisemmilla UNIX-ympäristössä toimivilla versioilla on toteutettu useita ydinvoimalaitosten turvallisuustutkimukseen liittyviä analyysejä ja sekä ydinvoimalaitosten että konventionaalisten voimalaitosten koulutussimulaattoreita. APROS 5 toimii Windows NT -ympäristössä ja on oleellisesti erilainen käyttää kuin aikaisemmat versiot. Tämän myötä syntyi tarve uudelle käyttäjän oppaalle. Käyttäjän oppaassa esitetään APROS 5:n tärkeimmät toiminnot, mallinnuksen periaatteet ja termohydraulisten ja neutroniikan ratkaisumallit. Lisäksi oppaassa esitetään esimerkki, jossa mallinnetaan yksinkertaistettu VVER-440 -tyyppisen ydinvoimalaitoksen primääripiiri. Yksityiskohtaisempaa tietoa ohjelmistosta on saatavilla APROS 5 -dokumentaatiosta.

CFD Simulation of Two-phase and Three-phase Flows in Internal-loop Airlift

Airlift reactors are pneumatically agitated reactors that have been widely used in chemical, petrochemical, and bioprocess industries, such as fermentation and wastewater treatment. Computational Fluid Dynamics (CFD) has become more popular approach for design, scale-up and performance evaluation of such reactors. In the present work numerical simulations for internal-loop airlift reactors were performed using the transient Eulerian model with CFD package, ANSYS Fluent 12.1. The turbulence in the liquid phase is described using κ- ε the model. Global hydrodynamic parameters like gas holdup, gas velocity and liquid velocity have been investigated for a range of superficial gas velocities, both with 2D and 3D simulations. Moreover, the study of geometry and scale influence on the reactor have been considered. The results suggest that both, geometry and scale have significant effects on the hydrodynamic parameters, which may have substantial effects on the reactor performance. Grid refinement and time-step size effect have been discussed. Numerical calculations with gas-liquid-solid three-phase flow system have been carried out to investigate the effect of solid loading, solid particle size and solid density on the hydrodynamic characteristics of internal loop airlift reactor with different superficial gas velocities. It was observed that averaged gas holdup is significantly decreased with increasing slurry concentration. Simulations show that the riser gas holdup decreases with increase in solid particle diameter. In addition, it was found that the averaged solid holdup increases in the riser section with the increase of solid density. These produced results reveal that CFD have excellent potential to simulate two-phase and three-phase flow system.

Simulation of Active Control Using Fuzzy Logic Applied to a Pulse Combustor

This work analyzes an active fuzzy logic control system in a Rijke type pulse combustor. During the system development, a study of the existing types of control for pulse combustion was carried out and a simulation model was implemented to be used with the package Matlab and Simulink. Blocks which were not available in the simulator library were developed. A fuzzy controller was developed and its membership functions and inference rules were established. The obtained simulation showed that fuzzy logic is viable in the control of combustion instabilities. The obtained results indicated that the control system responded to pulses in an efficient and desirable way. It was verified that the system needed approximately 0.2 s to increase the tube internal pressure from 30 to 90 mbar, with an assumed total delay of 2 ms. The effects of delay variation were studied. Convergence was always obtained and general performance was not affected by the delay. The controller sends a pressure signal in phase with the Rijke tube internal pressure signal, through the speakers, when an increase the oscillations pressure amplitude is desired. On the other hand, when a decrease of the tube internal pressure amplitude is desired, the controller sends a signal 180º out of phase.

Neutron tomography using projection data obtained by Monte Carlo simulation for nondestructive evaluation

This work present the application of a computer package for generating of projection data for neutron computerized tomography, and in second part, discusses an application of neutron tomography, using the projection data obtained by Monte Carlo technique, for the detection and localization of light materials such as those containing hydrogen, concealed by heavy materials such as iron and lead. For tomographic reconstructions of the samples simulated use was made of only six equal projection angles distributed between 0º and 180º, with reconstruction making use of an algorithm (ARIEM), based on the principle of maximum entropy. With the neutron tomography it was possible to detect and locate polyethylene and water hidden by lead and iron (with 1cm-thick). Thus, it is demonstrated that thermal neutrons tomography is a viable test method which can provide important interior information about test components, so, extremely useful in routine industrial applications.

Numerical Simulation Of Sediment Transport And Bedmorphology Around A Hydraulic Structure On A River

Scour around hydraulic structures is a critical problem in hydraulic engineering. Under prediction of scour depth may lead to costly failures of the structure, while over prediction might result in unnecessary costs. Unfortunately, up-to-date empirical scour prediction formulas are based on laboratory experiments that are not always able to reproduce field conditions due to complicated geometry of rivers and temporal and spatial scales of a physical model. However, computational fluid dynamics (CFD) tools can perform using real field dimensions and operating conditions to predict sediment scour around hydraulic structures. In Korea, after completing the Four Major Rivers Restoration Project, several new weirs have been built across Han, Nakdong, Geum and Yeongsan Rivers. Consequently, sediment deposition and bed erosion around such structures have became a major issue in these four rivers. In this study, an application of an open source CFD software package, the TELEMAC-MASCARET, to simulate sediment transport and bed morphology around Gangjeong weir, which is the largest multipurpose weir built on Nakdong River. A real bathymetry of the river and a geometry of the weir have been implemented into the numerical model. The numerical simulation is carried out with a real hydrograph at the upstream boundary. The bedmorphology obtained from the numerical results has been validated against field observation data, and a maximum of simulated scour depth is compared with the results obtained by empirical formulas of Hoffmans. Agreement between numerical computations, observed data and empirical formulas is judged to be satisfactory on all major comparisons. The outcome of this study does not only point out the locations where deposition and erosion might take place depending on the weir gate operation, but also analyzes the mechanism of formation and evolution of scour holes after the weir gates.

A continuously differentiable upwinding scheme for the simulation of fluid flow problems

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Simulation Tools of DC-DC Converters for Power Electronics Education

This paper presents interactive simulation tools to support the enhancement of power electronics education considering DC to DC converters. These interactive tools make use of the benefits of Java language to provide a dynamic and interactive visualization of simulations in steady-state for idealized non-isolated DC to DC converters. Additionally, this paper discusses the features and the usage of the interactive educational tools to serve as a first design tool for the laboratory experiments in the power electronics courses. In this way, some results were confronted with a well-known simulator package and with experimental results in order to validate the developed interactive simulation tools.

Simulation Tools for Power Electronics Courses Based on Java Technologies

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Simulation of active control using fuzzy logic applied to a pulse combustor

This work analyzes an active fuzzy logic control system in a Rijke type pulse combustor. During the system development, a study of the existing types of control for pulse combustion was carried out and a simulation model was implemented to be used with the package Matlab and Simulink. Blocks which were not available in the simulator library were developed. A fuzzy controller was developed and its membership functions and inference rules were established. The obtained simulation showed that fuzzy logic is viable in the control of combustion instabilities. The obtained results indicated that the control system responded to pulses in an efficient and desirable way. It was verified that the system needed approximately 0.2 s to increase the tube internal pressure from 30 to 90 mbar, with an assumed total delay of 2 ms. The effects of delay variation were studied. Convergence was always obtained and general performance was not affected by the delay. The controller sends a pressure signal in phase with the Rijke tube internal pressure signal, through the speakers, when an increase the oscillations pressure amplitude is desired. On the other hand, when a decrease of the tube internal pressure amplitude is desired, the controller sends a signal 180° out of phase.

A simulation tool for transient stability analysis on vector computers

This paper deals with transient stability analysis based on time domain simulation on vector processing. This approach requires the solution of a set of differential equations in conjunction of another set of algebraic equations. The solution of the algebraic equations has presented a scalar as sequential set of tasks, and the solution of these equations, on vector computers, has required much more investigations to speedup the simulations. Therefore, the main objective of this paper has been to present methods to solve the algebraic equations using vector processing. The results, using a GRAY computer, have shown that on-line transient stability assessment is feasible.

A continuously differentiable upwinding scheme for the simulation of fluid flow problems

This paper deals with the numerical solution of complex fluid dynamics problems using a new bounded high resolution upwind scheme (called SDPUS-C1 henceforth), for convection term discretization. The scheme is based on TVD and CBC stability criteria and is implemented in the context of the finite volume/difference methodologies, either into the CLAWPACK software package for compressible flows or in the Freeflow simulation system for incompressible viscous flows. The performance of the proposed upwind non-oscillatory scheme is demonstrated by solving two-dimensional compressible flow problems, such as shock wave propagation and two-dimensional/axisymmetric incompressible moving free surface flows. The numerical results demonstrate that this new cell-interface reconstruction technique works very well in several practical applications. (C) 2012 Elsevier Inc. All rights reserved.

Mixed-domain simulation and hybrid wafer-level packaging of RF-MEMS devices for wireless applications

In questa tesi verranno trattati sia il problema della creazione di un ambiente di simulazione a domini fisici misti per dispositivi RF-MEMS, che la definizione di un processo di fabbricazione ad-hoc per il packaging e l’integrazione degli stessi. Riguardo al primo argomento, sarà mostrato nel dettaglio lo sviluppo di una libreria di modelli MEMS all’interno dell’ambiente di simulazione per circuiti integrati Cadence c . L’approccio scelto per la definizione del comportamento elettromeccanico dei MEMS è basato sul concetto di modellazione compatta (compact modeling). Questo significa che il comportamento fisico di ogni componente elementare della libreria è descritto per mezzo di un insieme limitato di punti (nodi) di interconnessione verso il mondo esterno. La libreria comprende componenti elementari, come travi flessibili, piatti rigidi sospesi e punti di ancoraggio, la cui opportuna interconnessione porta alla realizzazione di interi dispositivi (come interruttori e capacità variabili) da simulare in Cadence c . Tutti i modelli MEMS sono implementati per mezzo del linguaggio VerilogA c di tipo HDL (Hardware Description Language) che è supportato dal simulatore circuitale Spectre c . Sia il linguaggio VerilogA c che il simulatore Spectre c sono disponibili in ambiente Cadence c . L’ambiente di simulazione multidominio (ovvero elettromeccanico) così ottenuto permette di interfacciare i dispositivi MEMS con le librerie di componenti CMOS standard e di conseguenza la simulazione di blocchi funzionali misti RF-MEMS/CMOS. Come esempio, un VCO (Voltage Controlled Oscillator) in cui l’LC-tank è realizzato in tecnologia MEMS mentre la parte attiva con transistor MOS di libreria sarà simulato in Spectre c . Inoltre, nelle pagine successive verrà mostrata una soluzione tecnologica per la fabbricazione di un substrato protettivo (package) da applicare a dispositivi RF-MEMS basata su vie di interconnessione elettrica attraverso un wafer di Silicio. La soluzione di packaging prescelta rende possibili alcune tecniche per l’integrazione ibrida delle parti RF-MEMS e CMOS (hybrid packaging). Verranno inoltre messe in luce questioni riguardanti gli effetti parassiti (accoppiamenti capacitivi ed induttivi) introdotti dal package che influenzano le prestazioni RF dei dispositivi MEMS incapsulati. Nel dettaglio, tutti i gradi di libertà del processo tecnologico per l’ottenimento del package saranno ottimizzati per mezzo di un simulatore elettromagnetico (Ansoft HFSSTM) al fine di ridurre gli effetti parassiti introdotti dal substrato protettivo. Inoltre, risultati sperimentali raccolti da misure di strutture di test incapsulate verranno mostrati per validare, da un lato, il simulatore Ansoft HFSSTM e per dimostrate, dall’altro, la fattibilit`a della soluzione di packaging proposta. Aldilà dell’apparente debole legame tra i due argomenti sopra menzionati è possibile identificare un unico obiettivo. Da un lato questo è da ricercarsi nello sviluppo di un ambiente di simulazione unificato all’interno del quale il comportamento elettromeccanico dei dispositivi RF-MEMS possa essere studiato ed analizzato. All’interno di tale ambiente, l’influenza del package sul comportamento elettromagnetico degli RF-MEMS può essere tenuta in conto per mezzo di modelli a parametri concentrati (lumped elements) estratti da misure sperimentali e simulazioni agli Elementi Finiti (FEM) della parte di package. Infine, la possibilità offerta dall’ambiente Cadence c relativamente alla simulazione di dipositivi RF-MEMS interfacciati alla parte CMOS rende possibile l’analisi di blocchi funzionali ibridi RF-MEMS/CMOS completi.

Second law analysis and simulation techniques for the energy optimization of buildings

The research activity described in this thesis is focused mainly on the study of finite-element techniques applied to thermo-fluid dynamic problems of plant components and on the study of dynamic simulation techniques applied to integrated building design in order to enhance the energy performance of the building. The first part of this doctorate thesis is a broad dissertation on second law analysis of thermodynamic processes with the purpose of including the issue of the energy efficiency of buildings within a wider cultural context which is usually not considered by professionals in the energy sector. In particular, the first chapter includes, a rigorous scheme for the deduction of the expressions for molar exergy and molar flow exergy of pure chemical fuels. The study shows that molar exergy and molar flow exergy coincide when the temperature and pressure of the fuel are equal to those of the environment in which the combustion reaction takes place. A simple method to determine the Gibbs free energy for non-standard values of the temperature and pressure of the environment is then clarified. For hydrogen, carbon dioxide, and several hydrocarbons, the dependence of the molar exergy on the temperature and relative humidity of the environment is reported, together with an evaluation of molar exergy and molar flow exergy when the temperature and pressure of the fuel are different from those of the environment. As an application of second law analysis, a comparison of the thermodynamic efficiency of a condensing boiler and of a heat pump is also reported. The second chapter presents a study of borehole heat exchangers, that is, a polyethylene piping network buried in the soil which allows a ground-coupled heat pump to exchange heat with the ground. After a brief overview of low-enthalpy geothermal plants, an apparatus designed and assembled by the author to carry out thermal response tests is presented. Data obtained by means of in situ thermal response tests are reported and evaluated by means of a finite-element simulation method, implemented through the software package COMSOL Multyphysics. The simulation method allows the determination of the precise value of the effective thermal properties of the ground and of the grout, which are essential for the design of borehole heat exchangers. In addition to the study of a single plant component, namely the borehole heat exchanger, in the third chapter is presented a thorough process for the plant design of a zero carbon building complex. The plant is composed of: 1) a ground-coupled heat pump system for space heating and cooling, with electricity supplied by photovoltaic solar collectors; 2) air dehumidifiers; 3) thermal solar collectors to match 70% of domestic hot water energy use, and a wood pellet boiler for the remaining domestic hot water energy use and for exceptional winter peaks. This chapter includes the design methodology adopted: 1) dynamic simulation of the building complex with the software package TRNSYS for evaluating the energy requirements of the building complex; 2) ground-coupled heat pumps modelled by means of TRNSYS; and 3) evaluation of the total length of the borehole heat exchanger by an iterative method developed by the author. An economic feasibility and an exergy analysis of the proposed plant, compared with two other plants, are reported. The exergy analysis was performed by considering the embodied energy of the components of each plant and the exergy loss during the functioning of the plants.