58 resultados para COMPUTER-AIDED MOLECULAR DESIGN


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This brief note reviews five papers which were presented at the 1993 IFAC World Congress, on the theme 'standards and guidelines for computer-aided control engineering (CACE)'. This session was organized as part of the CACE Software Standardization Initiative, a combined effort of the IFAC and IEEE Control System Society committees on standards. The motivation of this report is to note the substantial progress that was made in this initiative, and to provide the basis for further discussion and work. The papers under review were concerned with integrated design environments, the use of the EXPRESS language for defining standard data structures, database management, user interfaces, and the modeling and simulation of hybrid systems.

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Computer Aided Control Engineering involves three parallel streams: Simulation and modelling, Control system design (off-line), and Controller implementation. In industry the bottleneck problem has always been modelling, and this remains the case - that is where control (and other) engineers put most of their technical effort. Although great advances in software tools have been made, the cost of modelling remains very high - too high for some sectors. Object-oriented modelling, enabling truly re-usable models, seems to be the key enabling technology here. Software tools to support control systems design have two aspects to them: aiding and managing the work-flow in particular projects (whether of a single engineer or of a team), and provision of numerical algorithms to support control-theoretic and systems-theoretic analysis and design. The numerical problems associated with linear systems have been largely overcome, so that most problems can be tackled routinely without difficulty - though problems remain with (some) systems of extremely large dimensions. Recent emphasis on control of hybrid and/or constrained systems is leading to the emerging importance of geometric algorithms (ellipsoidal approximation, polytope projection, etc). Constantly increasing computational power is leading to renewed interest in design by optimisation, an example of which is MPC. The explosion of embedded control systems has highlighted the importance of autocode generation, directly from modelling/simulation products to target processors. This is the 'new kid on the block', and again much of the focus of commercial tools is on this part of the control engineer's job. Here the control engineer can no longer ignore computer science (at least, for the time being). © 2006 IEEE.

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Computer Aided Control Engineering involves three parallel streams: Simulation and modelling, Control system design (off-line), and Controller implementation. In industry the bottleneck problem has always been modelling, and this remains the case - that is where control (and other) engineers put most of their technical effort. Although great advances in software tools have been made, the cost of modelling remains very high - too high for some sectors. Object-oriented modelling, enabling truly re-usable models, seems to be the key enabling technology here. Software tools to support control systems design have two aspects to them: aiding and managing the work-flow in particular projects (whether of a single engineer or of a team), and provision of numerical algorithms to support control-theoretic and systems-theoretic analysis and design. The numerical problems associated with linear systems have been largely overcome, so that most problems can be tackled routinely without difficulty - though problems remain with (some) systems of extremely large dimensions. Recent emphasis on control of hybrid and/or constrained systems is leading to the emerging importance of geometric algorithms (ellipsoidal approximation, polytope projection, etc). Constantly increasing computational power is leading to renewed interest in design by optimisation, an example of which is MPC. The explosion of embedded control systems has highlighted the importance of autocode generation, directly from modelling/simulation products to target processors. This is the 'new kid on the block', and again much of the focus of commercial tools is on this part of the control engineer's job. Here the control engineer can no longer ignore computer science (at least, for the time being). ©2006 IEEE.

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In this study, TiN/La 2O 3/HfSiON/SiO 2/Si gate stacks with thick high-k (HK) and thick pedestal oxide were used. Samples were annealed at different temperatures and times in order to characterize in detail the interaction mechanisms between La and the gate stack layers. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) measurements performed on these samples show a time diffusion saturation of La in the high-k insulator, indicating an La front immobilization due to LaSiO formation at the high-k/interfacial layer. Based on the SIMS data, a technology computer aided design (TCAD) diffusion model including La time diffusion saturation effect was developed. © 2012 American Institute of Physics.

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A multi-channel complex machine tool (MCCM) is a versatile machining system equipped with more than two spindles and turrets for both turning and milling operations. Despite the potential of such a tool, the value of the hardware is largely dependent on how the machine tools are effectively programmed for machining. In this paper we consider a shop-floor programming system based on ISO 14649 (called e-CAM), the international standard for the interface between computer-aided manufacture (CAM) and computer numerical control (CNC). To be deployed in practical industrial usage a great deal of research has to be carried out. In this paper we present: 1) Design consideration for an e-CAM system, 2) The architecture design of e-CAM, 3) Major algorithms to fulfill the modules defined in the architecture, and 4) Implementation details.

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The power-conversion efficiency of solid-state dye-sensitized solar cells can be optimized by reducing the energy offset between the highest occupied molecular orbital (HOMO) levels of dye and hole-transporting material (HTM) to minimize the loss-in-potential. Here, we report a study of three novel HTMs with HOMO levels slightly above and below the one of the commonly used HTM 2,2′,7,7′- tetrakis(N,N-di-p-methoxyphenylamino)-9,9′- spirobifluorene (spiro-OMeTAD) to systematically explore this possibility. Using transient absorption spectroscopy and employing the ruthenium based dye Z907 as sensitizer, it is shown that, despite one new HTM showing a 100% hole-transfer yield, all devices based on the new HTMs performed worse than those incorporating spiro-OMeTAD. We further demonstrate that the design of the HTM has an additional impact on the electronic density of states present at the TiO2 electrode surface and hence influences not only hole- but also electron-transfer from the sensitizer. These results provide insight into the complex influence of the HTM on charge transfer and provide guidance for the molecular design of new materials. © 2013 American Chemical Society.