Organic conjugated polymers (CPs) are emerging materials for advanced electronic applications such as organic photovoltaics (OPVs), field-effect transistors (OFETs), light-emitting diodes (OLEDs), flexible and wearable electronics, and biomedicals. High-spin donor-acceptor CPs have been investigated for their potential applications in magnetic and spintronic devices. Inter-chain charge transfer among these high-spin polymers mainly depends on the nature of the local structure of the thin film and pi-stacking between the polymer chains. However, the microscopic structural details of high-spin polymeric materials are rarely studied, especially in the liquid phase, and remain largely unexplored. This study examined the effects of oligomer chain length, side chain, and processing temperature on the organization of the high-spin cyclopentadithiophene-benzobisthiadiazole donor-acceptor conjugated polymer in chloroform solvent. We have found that the oligomers exhibit ordered aggregation based on chain length, with an average pi-stacking distance of 3.38±0.03 (angstrom), aligning well with the experiment. During the solution processing of CPs, smart polymers are widely used for controlling the device performance. Polymethyl-methacrylate (PMMA) is a smart polymer exhibiting solvation behavior in aqueous alcohol mixtures that is different from individual solvents. However, a thorough understanding of the microscopic details underlying PMMA cosolvency remains elusive, which is essential for tailoring smart polymers for advanced applications. Using molecular dynamics simulation, this study elucidates the PMMA's cosolvency behavior in a binary mixture of aqueous tert-butanol and successfully captures the re-collapsing behavior observed experimentally. We have observed that the excess hydrogen bonding between PMMA and water mimics the re-collapsing pattern, suggesting a key role in PMMA's cosolvency. Efforts to discover new organic molecules are hindered by the vast chemical space. Machine learning (ML) approaches offer a promising solution to accelerate the development of new materials. However, predicting properties accurately with ML models typically involves high computational costs and complexity. This study employs a first-generation ML model, ridge regression, to predict the electronic properties — electronic gap, HOMO, LUMO, and singlet-triplet gap of pi-conjugated organic molecules. This research provides molecular-level insights to control device performance by managing aggregation in thin films and reduces the effort required to screen for desirable organic CPs. These findings will facilitate the development of new organic molecules tailored for advanced electronic devices.

Thesis (PhD)--Stellenbosch University, 2012. / ENGLISH ABSTRACT: In this dissertation a new type of electrical machine, a Radial Flux Air-Cored Permanent Magnet machine with a Double-sided Rotor and utilising concentrated, non-overlapping windings, is proposed. The concept of the Double-sided Rotor Radial Flux Air-Cored Permanent Magnet machine, or RFAPM machine for short, was derived from the Double-sided Rotor Axial Flux Air-Cored Permanent Magnet (AFAPM) machine. One of the problems that AFAPM machines experience, is the deflection of the rotor discs due to the strong magnetic pull of the permanent magnets, especially with double-sided rotor machines. The main advantage of a RFAPM machine over a AFAPM machine is that the rotor back-iron is cylindrically shaped instead of disk shaped. Due to the structural integrity of a cylinder, the attraction force between the two rotors does not come into play any more. The focus of this dissertation is on a thorough analytical analysis of the Double-Sided Rotor RFAPM machine. With the RFAPM being an air-cored machine, the feasibility to develop a linear, analytical model, to accurately predict the radial flux-density and hence the induced EMF in the stator windings, as well as the accurate calculation of the developed torque of the machine, needed to be investigated. The need for a thorough analytical examination of the Double-Sided Rotor RFAPM machine stemmed from the need to reduce the blind reliance on Finite Element Modelling (FEM) software to calculate the back-EMF and torque produced by these machines. Another problem experienced with the FEM software was to obtain accurate torque results. Excessive ripple torque oscillations were sometimes experienced which took a considerable amount of time to minimise with constant refinement to the meshing of the machine parts. Reduction in the mesh element size unfortunately also added to the simulation time. The requirement for an accurate analytical model of the RFAPM machine was also necessary in order to reduce the amount of time spent on successive FEM simulation to obtain the optimum pole arc width of the permanent magnet in order to minimise the harmonic content of the radial flux-density distribution in the the stator windings. In this dissertation, the use of single-layer and double-layer, non-overlapping, concentrated winding for the RFAPM machine is also investigated. It was decided to include a comparison of these two non-overlapping winding configurations with a “hypothetical” concentrated, overlapping winding configuration. This would allow us to gauge the effectiveness of using nonoverlapping winding with respect to the reduction in copper losses as well as in the reduction in copper volume. It would also allow us to investigate the extent of how much the developed torque is affected by using non-overlapping windings instead of overlapping windings. / AFRIKAANSE OPSOMMING: In hierdie proefskrif word ’n nuwe tipe elektriese masjien, ’n Radiale-vloed Lugkern Permanent Magneet Masjien met ’n dubbelkantige rotor en nie-oorvleuelende Windings voorgestel. Die konsep vir die Radiale-vloed Lugkern Permanent Magneet Masjien, of RVLPM vir kort, is afgelei vanaf die Dubbelkantige Rotor, Aksiale-vloed Lugkern (AVLPM) masjien. Een van die probleme wat met AVLPM masjiene ondervind word, is die defleksie van die rotorjukke as gevolg van die sterk aantrekkingskragte van die permanente magnete, veral in dubbelkantige rotor masjiene. Die hoof voordeel wat die RVLPM masjien inhou bo die AVLPM masjien, is die feit dat die RVLPM se rotorjukke silindries is in plaas van ronde skywe. As gevolg van die strukturele integriteit van ’n silinders, speel die aantrekkingskrag van die permanente magnete nie meer ’n rol nie. Die fokus van die proefskrif gaan oor die deeglike analitiese analise van die dubbelkantige RVLPM masjien. Weens die feit dat die RVLPM masjien ’n lugkern masjien is, is daar besluit om ondersoek in te stel na die moontlikheid om ’n lineêre, analitiese model vir die masjien op te stel waarmee die radiale-vloeddigtheid, teen-EMK asook die ontwikkelde draaimoment vir die masjien akkuraat bereken kan word. Die behoefde aan ’n akkurate analitiese model vir die dubbelkantige rotor RVLPM masjien is om die blinde vertroue te elimineer wat daar in Eindige-Element Modellering (EEM) sagteware gestel word om die teen-EMK en ontwikkelde draaimoment van die RVLPM masjien uit te werk. ’n Verdere probleem wat daar met EEM sagteware ondervind is, is die akkurate berekening van die ontwikkelde draaimoment. Oormatige rimpel draaimoment ossillasies is soms ondervind wat heelwat tyd geverg het om te minimeer, deur voortdurende verfyning van die EEM maas in die verskillende dele van die masjien. Soos die maas egter kleiner word, verleng dit die simulasie tyd van die EEM aansienlik. Nog ’n rede vir ’n akkurate analitiese model van die RVLPM masjien, is om vinnige metode te verkry om die optimale permanente magneet pool hoekwydte te verkry, wat die minste Totale Harmoniese Vervorming (THV) in die radiale-vloeddigtheidsdistribusie in die statorgebied sal veroorsaak, sonder om herhaaldelike EEM simulasies te loop. In die proefskrif word die gebruik van enkellaag en dubbellaag, nie- oorvleuelende, gekonsentreerde wikkelings vir die RVLPM masjien ook ondersoek. Daar is besluit om hierdie twee nie-oorvleuelende windingskonfigurasies met ’n “hipotetiese” gekonsentreerde, oorvleuelende windingskonfigurasie te vergelyk. Dit behoort ons in staat te stel om die doeltreffendheid van nie-oorvleuelende windings te bepaal, met betrekking tot die afname in koperverliese asook die afname in kopervolume. Verder sal dit ons in staat stel om ook mate waartoe die ontwikkelde draaimoment deur nie-oorvleuelende windings beïnvloed word, te ondersoek.

Anksčiau vadybininkai, spręsdami strateginius ir einamuosius įmonės veiklos klausimus, naudojosi finansine apskaita. Tačiau finansinės apskaitos dokumentai pateikia pernelyg apibendrintus duomenis apie įmonės veiklą ir neleidžia susieti daromų sprendimų gamybos bei pardavimų srityje su gaunamu veiklos rezultatu. Vadovui sprendimams priimti reikalingą informaciją teikia įvairūs šaltiniai. Pagrindinis iš jų – įmonėje įdiegta valdymo apskaitos sistema, kurioje sukaupti ir apdoroti duomenys pateikiami įmonės rengiamose vidaus ataskaitose. Valdymo apskaita yra specifinė kiekvienoje įmonėje, tačiau tam tikroms įmonių rūšims pagal dydį ir veiklą galima išskirti būdingus bendrus metodus bei taisykles. Lietuvoje vyrauja mažos ir vidutinės įmonės, tačiau lietuvių autorių (J. Mackevičius, 2003; A. Jurkštienė, 2002; I. Zabielavičienė, 2005; V. Jagminas, 2006 ir kt.), rašančių valdymo apskaitos klausimais, darbuose valdymo apskaitos sistemų bruožai yra nagrinėjami bendrai, nepabrėžiant, kurie iš jų tinkamiausi ir geriausiai pritaikomi mūsų šalies įmonėse. Taigi šiame darbe siekiama išskirti pagrindinius valdymo apskaitos sistemos bruožus vidutinio dydžio gamybinėje įmonėje. Tyrimo objektas – valdymo apskaita vidutinio dydžio gamybinėje įmonėje. Tyrimo tikslas – išnagrinėjus galimybes praktiškai taikyti valdymo apskaitos teorines nuostatas sudaryti optimalų valdymo apskaitos modelį efektyviam veiklos vykdymui vidutinio dydžio gamybinėje įmonėje. Tikslui pasiekti iškelti tokie svarbiausi... [toliau žr. visą tekstą] / Previously, in order to solve company’s strategic and current problems, managers were using financial accounting data. Unfortunately, financial accounting propose too general data, how company works, and does not allow to relate decisions in manufacturing and selling with the company’s work results. When the manager needs to make a decision, the information he gets from different sources. The main is – company’s management accounting, where stored and proceeded data are given in company’s internal reports. In every company management accounting has it‘s specifics, but according to company’s measures and activities you can separate general methods and rules. In Lithuania the most common are small and medium companies, unfortunately Lithuanian authors (J. Mackevičius, 2003; A. Jurkštienė, 2002; I. Zabielavičienė, 2005; V. Jagminas, 2006 ir kt.), who are writing about management accounting, review the main features of management accounting system in very general way and do not define witch of them is the most proper and adopted in Lithuanian companies. In this paper I will try to separate the main features of management accounting system in medium company. Research object – management accounting in medium manufacturing company. Purpose of research – to make an optimal management accounting model for effective development of medium manufacturing company, after opportunities to apply management accounting theoretical aspects were explored. The main goals: • to describe definition... [to full text]

La fonctionnalisation post-polymérisation ou post-fonctionnalisation est une technique qui permet d’apporter des propriétés spécifiques à des polymères dont les caractéristiques intrinsèques sont limitées pour une application donnée. Parmi les différentes stratégies de post-fonctionnalisation, une des plus courantes est le greffage radicalaire en milieu fondu par extrusion réactive (T > 160 °C). Dans ce type de procédé, un précurseur de radicaux appelé agent de greffage est utilisé afin de greffer des unités fonctionnelles sur les chaines de polymère. A ce jour, ce sont les radicaux à base de peroxydes qui sont employés. Cependant, ces derniers engendrent souvent des réactions de réticulation de chaines qui réduisent l’efficacité du processus. Afin de surmonter ces inconvénients, il est alors important de développer de nouvelles structures pertinentes. Dans ce contexte, les travaux de recherche que nous avons entrepris dans cette thèse concernent la conception et l’étude de nouveaux agents de greffage dérivés d’acétoxyphtalimide (NAPI) pour la post-fonctionnalisation de polymères. Afin d’atteindre ces objectifs, notre démarche a été basée sur une approche multidisciplinaire comportant une étude théorique par modélisation moléculaire et une approche expérimentale incluant la synthèse et l’étude de réactivité des nouvelles structures. Par la suite, des essais de post-fonctionnalisation de polyéthylène, de polyamide ainsi que de poly(acide lactique) par ces nouveaux agents de greffage ont été réalisés. Ces essais ont montré des résultats prometteurs à l’utilisation de ces nouveaux composés par rapport aux peroxydes dans les systèmes d’extrusion. / Post-functionalization is a technique which allows to introduce specific properties to polymers whose intrinsic characteristics are limited for a defined application. It has become an appropriate tool to answer the strong demand for performance materials that is constantly growing. Among the post-functionalization methods, one of the most exploited is the radical grafting of the polymers in the molten state by reactive extrusion (T> 160 ° C). In this type of process, a radical precursor called grafting agent is used to graft functional units (monomers) onto the polymer backbone. In this context, the conventional grafting agents used in extrusion are peroxides. However, the radicals generated by peroxide compounds often lead to side reactions, particularly crosslinking reactions of the polymer chains which limit the efficiency of the process. Thus, finding a new family of grafting agents remains a challenge to optimize these extrusion systems. In this research work, the main objective is to use new grafting agents based on acetoxyphthalimide (NAPI) for extrusion. To reach this goal, our strategy is based on a multidisciplinary approach which presents a theoretical study by chemical modeling and an experimental approach by the synthesis and the reactivity study of the targeted structures. To validate the concept, polyethylene, polyamide and polylactic acid post-functionalization tests through these new grafting agents have been carried out. The results obtained have shown that these NAPI derivatives are efficient to graft monomers and to reduce the crosslinking reaction compared to peroxide agents.

Neste trabalho foram realizados estudos conformacionais de algumas lactonas sesquiterpenicas e cálculos teóricos de deslocamento químico. O estudo conformacional é dividido em tres etapas distintas. A primeira etapa se dá pela busca conformacional em mecânica molecular, onde foram encontradas as possíveis conformações assumidas pelo sistema em estudo. Na segunda etapa, as conformações encontradas foram otimizadas em mecânica quântica. O último passo neste estudo foi o cálculode deslocamento químico e a posterior correlação com os dados experimentais. / This work is aimed on the theoretical calculation of chemical shifts of sesquiterpene lactones, based on the conformational preferences of the compounds. This conformational study is set up in three stages. The first one is a conformational search using molecular mechanics, to assess the relevant conformations of the system under study. In the second stage, the conformations are optimized by quantum mechanics, for the refinement of both the structural assignment and energy calculation of the most stable conformers found in the previous step. The last step is the theoretical calculation of chemical shifts. Finally the weighted average of calculated values is compared to experimental data.

This work involves the design and implementation of a real-time Machine Vision-based Human Computer Interface (HCI) that analyzes and interprets a music conductor's gestures to detect the musical "beat". This HCI system interfaces directly with the "Virtual Orchestra", an electronic MIDI sequenced "orchestra". Prior to the development of this HCI system, the real time control of the tempo of the "Virtual Orchestra" could only be controlled by tapping a tempo on a MIDI controller device--a process that is foreign to most music conductors. The real-time beat information detected by this HCI system allows a conductor to conduct the "Virtual Orchestra" as if it were a live orchestra. This system was developed using the Broadway real-time color image capture board manufactured by Data Translation, Incorporated. The implementation involved the use of Microsoft Visual C++, Microsoft Foundation Classes (MFC) for the Graphical User Interface (GUI), Video For Windows (VFW), MIDI note generation, and Intel assembly level code optimization. Algorithms were developed for rapid RGB color thresholding, multiple contour extraction, fast contour based area and center of mass calculations, and gesture interpretation. Real time, live-video interpretation has been achieved and an end-to-end system has been demonstrated in conjuction with a MIDI sequencer.

This diploma thesis focuses on strength design of steam condenser. The goal of the thesis is to make strength calculations for the specific operation conditions, introduce possible solutions, provide recommendations and refer to weak points of such calculation procedures. First, thermal-hydraulic design in HTRI software is performed. Strength calculations respect ČSN EN 13445 standard. Strength calculation with imported temperature field is performed in ANSYS Workbench software. In the next step, another strength calculation is realized in Sant´ Ambrogio software. Results are evaluated in conclusion chapter, including recommendations for the possible following work.

This thesis deals with mechanical design of right-angle manual milling head for headstock of horizontal boring machine of Fermat production. The thesis includes research of milling head types, Fermat production heads, but also heads of competition companies with similar parameters like designed head. Design part of thesis is about describing used components of chosen solution. The thesis includes also technical report describing calculation of load spectrum from machining, design of gears, calculation of reactions in spindle bearings, spindle deformation and control of spindle bearings. The end of the thesis describes financial evaluation including also comparation with competitive milling heads with similar parameters.

This thesis deals with the structural design of the rope traction elevator load 1600 kg. Calculation of anchor guides for the design and strength check. Frame analysis by finite element method. Frame design changes with regard to reliability design. The work also includes drawing the proposed changes. This thesis was carried out in cooperation with the firm Liftmont CZ s.r.o.

Master thesis deals with design of combusting chamber for gaseous fuels with predicted thermal output less than 30 kilowatts. Designed equipment will be used as a generator of flue gases with required parameters further used for experimental catalytic unit. Due to the need of draft creation inside the combustion chamber and exhaust pipe is master thesis also deals with design of ejector nozzle, which will be used for this purpose. Opening chapters of this work, considering a theoretical part, are focused on basic classification of combustion chambers and industrial burners. Next and main chapter is dedicated to main goal of this work, which is combustion chamber design, containing necessary calculations divided into balance calculation and construction design. Final chapters deals with above mentioned calculation of ejector nozzle ensuring sufficient draft and also sufficient cooling of flue gases incoming from catalytic unit.