Made available in DSpace on 2014-10-09T12:53:36Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:08:08Z (GMT). No. of bitstreams: 0 / Tese (Doutoramento) / IPEN/T / Instituto de Pesquisas Energéticas e Nucleares - IPEN-CNEN/SP

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Made available in DSpace on 2014-06-11T19:29:09Z (GMT). No. of bitstreams: 0 Previous issue date: 2012-02-17Bitstream added on 2014-06-13T20:19:00Z : No. of bitstreams: 1 borges_a_me_ilha.pdf: 1084225 bytes, checksum: 63e5cb04f3f23d44251cc6144dca0b85 (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Utilizando a simulação molecular com método Monte Carlo estudou-se neste trabalho as características estruturais e termodinâmicas dos líquidos puros N–Metilformamida (NMF) e Tetrahidrofurano (THF), bem como de suas misturas em diferentes concentrações. Realizou- se também um estudo das características estruturais e termodinâmicas de misturas N– Metilformamida–Água, em diferentes concentrações, para fins de comparação. Os resultados estruturais obtidos para os líquidos puros foram comparados com resultados experimentais de difratometria de nêutrons com posterior refinamento estrutural por potencial empírico (EPSR). Na simulação computacional foi utilizado o programa DIADORIM. As simulações foram realizadas no ensemble estatístico NpT, ou seja, com número de moléculas, pressão e temperatura constantes. O número total de moléculas na caixa de simulação foi de 400, à pressão de 1 atm e à temperatura de 298,15K. A concordância entre os resultados experimentais e teóricos dos líquidos puros foi boa, o que permitiu prosseguir sabendo que os resultados obtidos para as misturas seriam confiáveis. Em relação aos líquidos puros foi mostrada a presença de ligações de hidrogênio na estrutura da NMF e da água, sendo que estes líquidos apresentam-se bem estruturados. Conclui-se que o THF apresenta estrutura ―desorganizada‖.Os resultados obtidos para a mistura NMF–THF sugerem a existência de ligações de hidrogênio entre estas moléculas de NMF e THF no líquido, e os valores de suas energias de ligação de hidrogênio, segundo os resultados obtidos, apresentam valores semelhantes à interação NMF–NMF, o que juntamente com a observação das propriedades termodinâmicas estudadas neste trabalho indicam um comportamento ideal da solução. Também pode ser observado... / The structural and thermodynamic properties of pure liquids N-methylformamide (NMF) and Tetrahydrofuran (THF), as well as their mixture in different concentrations were studied through Monte Carlo simulation. The structural and thermodynamic properties of N– Methylformamide–water in different concentrations was also investigated, aiming comparisons. The structural results obtained to pure liquids were compared to experimental results of neutron diffratometry with empirical potential structure refinement (EPSR). For the computational simulation, was used the DIADORIM program. The simulations were carried out on the NpT statistical ensemble. The total number of molecules in the simulation box was 400, over a 1 atm pressure and 298,15K temperature. The accordance between the experimental and theoretical structure of pure liquids was good, what permits to infer on the reliability of the results obtained for the mixtures. Regarding to pure liquids it was shown the presence of hydrogen bonds in NMF and water structures, being that those liquids are well structured. It was not observed the presence of hyrogen bonds among the molecules of THF presenting this liquid a disorganized structure. The obtained results of the NMF–THF mixture, suggest the presence of hydrogen bonds between those molecules in the liquid. It was also observed by the obtained results that this liquid is well structured. The mixture NMF–water, as well as the mixture NMF-THF, are well structured, but either NMF and water are proton acceptors and donors and leads to the presence of two hydrogen connections between NMF and water molecules. The study of structural and thermodynamic properties of the mixture NMF–water, show a proper behavior for the solution, as in the case THF-NMF, but when comparing NMF-NMF in both cases, the water appeared to interfere more on the interaction between NMF molecules than THF ones

Orientador: João Manuel Marques Cordeiro / Banca: Rosangela da Silva de Laurentiz / Banca: Ricardo Gargano / Resumo: Utilizando a simulação molecular com método Monte Carlo estudou-se neste trabalho as características estruturais e termodinâmicas dos líquidos puros N-Metilformamida (NMF) e Tetrahidrofurano (THF), bem como de suas misturas em diferentes concentrações. Realizou- se também um estudo das características estruturais e termodinâmicas de misturas N- Metilformamida-Água, em diferentes concentrações, para fins de comparação. Os resultados estruturais obtidos para os líquidos puros foram comparados com resultados experimentais de difratometria de nêutrons com posterior refinamento estrutural por potencial empírico (EPSR). Na simulação computacional foi utilizado o programa DIADORIM. As simulações foram realizadas no ensemble estatístico NpT, ou seja, com número de moléculas, pressão e temperatura constantes. O número total de moléculas na caixa de simulação foi de 400, à pressão de 1 atm e à temperatura de 298,15K. A concordância entre os resultados experimentais e teóricos dos líquidos puros foi boa, o que permitiu prosseguir sabendo que os resultados obtidos para as misturas seriam confiáveis. Em relação aos líquidos puros foi mostrada a presença de ligações de hidrogênio na estrutura da NMF e da água, sendo que estes líquidos apresentam-se bem estruturados. Conclui-se que o THF apresenta estrutura ―desorganizada‖.Os resultados obtidos para a mistura NMF-THF sugerem a existência de ligações de hidrogênio entre estas moléculas de NMF e THF no líquido, e os valores de suas energias de ligação de hidrogênio, segundo os resultados obtidos, apresentam valores semelhantes à interação NMF-NMF, o que juntamente com a observação das propriedades termodinâmicas estudadas neste trabalho indicam um comportamento ideal da solução. Também pode ser observado... (Resumo completo, clicar acesso eletrônico abaixo) / Abstract: The structural and thermodynamic properties of pure liquids N-methylformamide (NMF) and Tetrahydrofuran (THF), as well as their mixture in different concentrations were studied through Monte Carlo simulation. The structural and thermodynamic properties of N- Methylformamide-water in different concentrations was also investigated, aiming comparisons. The structural results obtained to pure liquids were compared to experimental results of neutron diffratometry with empirical potential structure refinement (EPSR). For the computational simulation, was used the DIADORIM program. The simulations were carried out on the NpT statistical ensemble. The total number of molecules in the simulation box was 400, over a 1 atm pressure and 298,15K temperature. The accordance between the experimental and theoretical structure of pure liquids was good, what permits to infer on the reliability of the results obtained for the mixtures. Regarding to pure liquids it was shown the presence of hydrogen bonds in NMF and water structures, being that those liquids are well structured. It was not observed the presence of hyrogen bonds among the molecules of THF presenting this liquid a disorganized structure. The obtained results of the NMF-THF mixture, suggest the presence of hydrogen bonds between those molecules in the liquid. It was also observed by the obtained results that this liquid is well structured. The mixture NMF-water, as well as the mixture NMF-THF, are well structured, but either NMF and water are proton acceptors and donors and leads to the presence of two hydrogen connections between NMF and water molecules. The study of structural and thermodynamic properties of the mixture NMF-water, show a proper behavior for the solution, as in the case THF-NMF, but when comparing NMF-NMF in both cases, the water appeared to interfere more on the interaction between NMF molecules than THF ones / Mestre

Thesis (MTech (Chemical Engineering))--Peninsula Technikon, Cape Town, 2004 / Current Risk Assessment procedures for the estimation of the acute health impacts resulting from the accidental release of toxic chemicals into the atmosphere involve the definition or construction of a representative accidental release scenario and the use of one or other air quality or dispersion model to estimate ambient air concentrations and exposure durations in the vicinity of the source. Legislation such as the South African Occupational Health and Safety Act, 1993, Major Hazard Installation Regulations, United States Risk Management Plan Rule and the European Union Seveso n, to prevent and or minimize impacts of such events require owners of installations to perform a Risk Assessment if they handle hazardous substances above specified threshold quantities. Mathematical modeling has been widely used to assist with the Exposure Assessment to perform off-site worst-case release analysis. Governmental departments, agencies and local authorities increasingly (but not exclusively) rely on air pollution models for making decisions related to air quality, traffic management, urban planning, and public health. As a result, the model users' community is becoming larger and more diverse. Most of the air quality modeling work has so far been based on the "deterministic" approach of using only set input parameters and specific applications. The selected model provides estimates of averaged concentrations using specific meteorological and emission data sets.

Thesis (DTech (Electrical Engineering))--Cape Peninsula University of Technology, 2017. / Gunn diodes play a prominent role in the development of low-cost and reliable solid-state oscillators for diverse applications, such as in the military, security, automotive and consumer electronics industries. The primary focus of the research presented here is the optimisation of GaAs and GaN Gunn diodes for mm-wave operations, through rigorous Monte Carlo particle simulations. A novel, empirical technique to determine the upper operational frequency limit of devices based on the transferred electron mechanism is presented. This method exploits the hysteresis of the dynamic velocity-field curves of semiconductors to establish the upper frequency limit of the transferred electron mechanism in bulk material that supports this mechanism. The method can be applied to any bulk material exhibiting negative differential resistance. The simulations show that the upper frequency limits of the fundamental mode of operation for GaAs Gunn diodes are between 80 GHz and 100 GHz, and for GaN Gunn diodes between 250 GHz and 300 GHz, depending on the operating conditions. These results, based on the simulated bulk material characteristics, are confirmed by the simulated mm-wave performance of the GaAs and GaN Gunn devices. GaAs diodes are shown to exhibit a fundamental frequency limit of 90 GHz, but with harmonic power available up to 186_GHz. Simulated GaN diodes are capable of generating appreciable output power at operational frequencies up to 250 GHz in the fundamental mode, with harmonic output power available up to 525 GHz. The research furthermore establishes optimised doping profiles for two-domain GaAs Gunn diodes and single- and two-domain GaN Gunn diodes. The relevant design parameters that have been optimised, are the dimensions and doping profile of the transit regions, the width of the doping notches and buffer region (for two-domain devices), and the bias voltage. In the case of GaAs diodes, hot electron injection has also been implemented to improve the efficiency and output power of the devices. Multi-domain operation has been explored for both GaAs and GaN devices and found to be an effective way of increasing the output power. However, it is the opinion of the author that a maximum number of two domains is feasible for both GaAs and GaN diodes due to the significant increase in thermal heating associated with an increase in the number of transit regions. It has also been found that increasing the doping concentration of the transit region exponentially over the last 25% towards the anode by a factor of 1.5 above the nominal doping level enhances the output power of the diodes.

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