No description available.

High order multistep methods, run at constant stepsize, are very effective for integrating the Newtonian solar system for extended periods of time. I have studied the stability and error growth of these methods when applied to harmonic oscillators and two-body systems like the Sun-Jupiter pair. I have also tried to design better multistep integrators than the traditional Stormer and Cowell methods, and I have found a few interesting ones.

Optimum design of multistep gearbox, since many high-performance power transmission applications (e.g., automotive, space industry) require compact volume, has become an important interest area. This design application includes more complicated problems that are not taken into account while designing single stage gear drives. Design applications are generally made by trial and error methods depending on the experience and the intuition of the designer. In this study, using Visual Basic 6.0, an interactive program is developed for designing multistep involute standard and nonstandard spur gearbox according to the American Gear Manufacturers Association (AGMA) Standards 218.01 and 2001- B88. All the equations for calculating the pitting resistance geometry factor I, and the bending strength geometry factor J, are valid for external spur gears that are generated by rack-type tools (rack cutters or hobs). The program is made for twostage to six-stage gear drives, which are commonly used in the industry. Compactness of gear pairs and gearbox, and equality of factor of safety against bending failure is taken as the design objective. By considering the total required gear ratio, the number of reduction stages is input by the user. Gear ratios of every stage is distributed to the stages according to the total gear ratio that satisfies the required precision (from &plusmn / 0.1 to &plusmn / 0.00001 on overall gear ratio) depending on the user selected constraints (unequal gear ratio for every stage, noninteger gear ratio e.g.). Dimensional design is determined by considering bending stress, pitting stress, and involute interference constraints. These steps are carried out iteratively until a desirable solution is acquired. The necessary parameters for configuration design such as number of teeth, module, addendum modification coefficient, are selected from previously determined gear pairs that satisfies the constraints by user interaction considering the performance criterion from the developed program. The positions of gears and shafts are determined automatically in order to keep the volume of gearbox as minimum while satisfying the nonlinear spatial constraints (center distance constraint for proper meshing of gear pairs, face distance constraint for proper assembly of pinion and gear having same shaft, gear interference constraint for preventing interferences between gears, shaft interference constraint for preventing interferences between gears and shafts) by using DLL (Dynamic Link Library) technology of Lingo 8.0 optimization software together with Visual Basic 6.0. If shaft interference constraint is removed then cantilevered mounting of gear pairs would also be possible, otherwise the gears should be mounted between bearings. Visual output of assembly is made by using Autodesk Inventor 7.0, automatically by the program.

京都大学 / 新制・課程博士 / 博士(理学) / 甲第23027号 / 理博第4704号 / 新制||理||1675(附属図書館) / 京都大学大学院理学研究科化学専攻 / (主査)教授 依光 英樹, 教授 時任 宣博, 教授 若宮 淳志 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM

A plethora of physical phenomena are modelled by hyperbolic partial differential equations, for which the exact solution is usually not known. Numerical methods are employed to approximate the solution to hyperbolic problems; however, in many cases it is difficult to satisfy certain physical properties while maintaining high order of accuracy. In this thesis, we develop high-order time-stepping methods that are capable of maintaining stability constraints of the solution, when coupled with suitable spatial discretizations. Such methods are called strong stability preserving (SSP) time integrators, and we mainly focus on perturbed methods that use both upwind- and downwind-biased spatial discretizations. Firstly, we introduce a new family of third-order implicit Runge–Kuttas methods with arbitrarily large SSP coefficient. We investigate the stability and accuracy of these methods and we show that they perform well on hyperbolic problems with large CFL numbers. Moreover, we extend the analysis of SSP linear multistep methods to semi-discretized problems for which different terms on the right-hand side of the initial value problem satisfy different forward Euler (or circle) conditions. Optimal perturbed and additive monotonicity-preserving linear multistep methods are studied in the context of such problems. Optimal perturbed methods attain augmented monotonicity-preserving step sizes when the different forward Euler conditions are taken into account. On the other hand, we show that optimal SSP additive methods achieve a monotonicity-preserving step-size restriction no better than that of the corresponding non-additive SSP linear multistep methods. Furthermore, we develop the first SSP linear multistep methods of order two and three with variable step size, and study their optimality. We describe an optimal step-size strategy and demonstrate the effectiveness of these methods on various one- and multi-dimensional problems. Finally, we establish necessary conditions to preserve the total variation of the solution obtained when perturbed methods are applied to boundary value problems. We implement a stable treatment of nonreflecting boundary conditions for hyperbolic problems that allows high order of accuracy and controls spurious wave reflections. Numerical examples with high-order perturbed Runge–Kutta methods reveal that this technique provides a significant improvement in accuracy compared with zero-order extrapolation.

No description available.

The task of medicinal chemists in a drug discoveryproject is to synthesize/design analogues to the screening hits, simultaneouslyincreasing target potency and optimizing the pharmacological properties.  This requires a wide selection of moleculesto be synthesized, where both synthetic feasibility and price of startingmaterials are of great importance. In this work, a synthetic pathway from cheapand readily available starting materials to highly modifiable 2,4-disubstitutedpyrrolidines is demonstrated. Previously reported procedures to similarpyrrolidines use expensive catalysts, requires harsh conditions and requiresnon-commercially available starting materials. The suggested pathway herein has demonstrated great possibility forvariation in the 4-position, including fluoro, difluoro, nitrile and alcoholfunctional groups. There are several areas in which the synthesis can beimproved and expanded upon. Improvements can be made by optimizing thedescribed reaction conditions and further expansion of possible modificationsin both 2- and 4-position could be explored.

Delay differential equations (DDEs) are a class of differential equations that have received considerable recent attention and been shown to model many real life problems, traditionally formulated as systems of ordinary differential equations (ODEs), more naturally and more accurately. Ideally a DDE modeling package should provide facilities for approximating the solution, performing a sensitivity analysis and estimating unknown parameters. In this thesis we propose new techniques for efficient simulation, accurate sensitivity analysis and reliable parameter estimation of DDEs. We propose a new framework for designing a delay differential equation (DDE) solver which works with any supplied initial value problem (IVP) solver that is based on a general linear method (GLM) and can provide dense output. This is done by treating a general DDE as a special example of a discontinuous IVP. We identify a precise process for the numerical techniques used when solving the implicit equations that arise on a time step, such as when the underlying IVP solver is implicit or the delay vanishes. We introduce an equation governing the dynamics of sensitivities for the most general system of parametric DDEs. Then, having a similar view as the simulation (DDEs as discontinuous ODEs), we introduce a formula for finding the size of jumps that appear at discontinuity points when the sensitivity equations are integrated. This leads to an algorithm which can compute sensitivities for various kind of parameters very accurately. We also develop an algorithm for reliable parameter identification of DDEs. We propose a method for adding extra constraints to the optimization problem, changing a possibly non-smooth optimization to a smooth problem. These constraints are effectively handled using information from the simulator and the sensitivity analyzer. Finally, we discuss the structure of our evolving modeling package DDEM. We present a process that has been used for incorporating existing codes to reduce the implementation time. We discuss the object-oriented paradigm as a way of having a manageable design with reusable and customizable components. The package is programmed in C++ and provides a user-friendly calling sequences. The numerical results are very encouraging and show the effectiveness of the techniques.

Delay differential equations (DDEs) are a class of differential equations that have received considerable recent attention and been shown to model many real life problems, traditionally formulated as systems of ordinary differential equations (ODEs), more naturally and more accurately. Ideally a DDE modeling package should provide facilities for approximating the solution, performing a sensitivity analysis and estimating unknown parameters. In this thesis we propose new techniques for efficient simulation, accurate sensitivity analysis and reliable parameter estimation of DDEs. We propose a new framework for designing a delay differential equation (DDE) solver which works with any supplied initial value problem (IVP) solver that is based on a general linear method (GLM) and can provide dense output. This is done by treating a general DDE as a special example of a discontinuous IVP. We identify a precise process for the numerical techniques used when solving the implicit equations that arise on a time step, such as when the underlying IVP solver is implicit or the delay vanishes. We introduce an equation governing the dynamics of sensitivities for the most general system of parametric DDEs. Then, having a similar view as the simulation (DDEs as discontinuous ODEs), we introduce a formula for finding the size of jumps that appear at discontinuity points when the sensitivity equations are integrated. This leads to an algorithm which can compute sensitivities for various kind of parameters very accurately. We also develop an algorithm for reliable parameter identification of DDEs. We propose a method for adding extra constraints to the optimization problem, changing a possibly non-smooth optimization to a smooth problem. These constraints are effectively handled using information from the simulator and the sensitivity analyzer. Finally, we discuss the structure of our evolving modeling package DDEM. We present a process that has been used for incorporating existing codes to reduce the implementation time. We discuss the object-oriented paradigm as a way of having a manageable design with reusable and customizable components. The package is programmed in C++ and provides a user-friendly calling sequences. The numerical results are very encouraging and show the effectiveness of the techniques.

Les plantes sont de plus en plus confrontées à une diminution de la disponibilité en eau du sol, constituant une contrainte hydrique et osmotique impactant leur survie. La tolérance des plantes face à cette contrainte sera conditionnée par la perception de celle-ci. Un des mécanismes de signalisation de cette contrainte est appelé MultiStep Phosphorelay (MSP) et est composé de 3 partenaires : un récepteur Histidine-aspartate Kinase (HK), des protéines Histidine Phosphotransfert (HPt) et des Régulateurs de Réponse (RR), dont les facteurs de transcription RR-B. Chez Arabidopsis, un MSP constitué d’AHK1, AHP2 et ARR18 a été identifié dans le cadre de la contrainte osmotique. Pour le peuplier, HK1a et b, gènes paralogues et homologues à AHK1, ainsi que 10 et 9 gènes codant respectivement des HPt et des RR-B ont été isolés. La fonction d’osmosenseur d’HK1a a été avancée, et une voie de signalisation de la contrainte osmotique chez le peuplier constituée de ce récepteur, 3 HPt et 6 RR-B a été proposée. L’objectif de la thèse visait à déterminer et caractériser des facteurs de transcription RR-B liés à la contrainte osmotique de façon spécifique. Les résultats phares de cette thèse sont la mise en évidence de la fonction de facteur de transcription de deux RR-B, RR13 et RR19, via l’étude de leur capacité à dimériser et à transactiver ou non des gènes de réponses à la contrainte osmotique. Le RR13 semblerait spécifique de la voie cytokinines et le RR19 de la voie osmosensing. Ce travail étaye fortement l’implication du RR19 dans le MSP dédié à cette contrainte. De nombreuses études ont par ailleurs été initiées durant ce travail de thèse et pourront faciliter la caractérisation du MSP étudié. / Plants are increasingly faced with a decrease in soil’s water availability, leading to a hydric and osmotic stress and impacting on their survival. Plant tolerance to this stress will be dependent on its perception. One of the signaling mechanisms related to this stress is called MultiStep Phosphorelay (MSP) and is composed by 3 partners: a histidine-aspartate receptor kinase (HK), histidine phosphotransfer proteins (HPt) and response regulators (RR), including the B-type RR transcription factors. In Arabidopsis, an MSP with AHK1, AHP2 and ARR18 has been identified for osmotic stress signaling. For poplar, HK1a and b, paralogous genes and homologous with AHK1, 10 HPt and 9 B-type RR genes have been isolated respectively. The osmosensor function of HK1a was proposed, and an osmosensing signaling pathway composed by HK1a, 3 HPt proteins, and 6 B-type RR has been suggested. The purpose of this work was focused on the identification and characterization of B-type RR transcription factors specifically linked to osmotic stress in poplar. The main results of this work are the highlight of the transcription factor function of two B-type RR, RR13 and RR19, through the study of their ability to dimerize and transactivate or not osmotic stress-responsive genes. The RR13 seems to be specific for cytokinins signaling pathway, whereas the RR19 seems to be specific for the osmosensing one. This work strongly supports the involvement of RR19 in the osmosensing MSP. Many studies have also been initiated during this work and will facilitate the characterization of the studied MSP.