Thesis (MSc)--University of Stellenbosch, 2004 / ENGLISH ABSTRACT: A variety of computational techniques are used to calculate structural, thermodynamic and transport properties of two specific Platinum Group Metal (PGM) complex systems. The first system consists of a PGM complex ([PdCl4]2-; [PtCl4]2-; [PtCl6]2- or [RhCl6]3-) with sodium counter-ions in a water solution at 30ºC and at a concentration of 0.106 mol/dm3. The second system under consideration is that of a PGM complex ([PdCl4]2-; [PtCl4]2-; [PtCl6]2- or [RhCl6]3-) with sodium counter-ions in a water solution in the presence of four poly (ethylene oxide) (PEO) chains at 30ºC and at a concentration of 0.013 mol/dm3. A conformational study of the two types of dihedral angles in a PEO chain (-C-O-C-Cand -O-C-C-O-) is performed and the extreme flexibility of the polymer is confirmed. Dihedral angle distributions of the two dihedral angles are calculated and explained in terms of the potential energy surface obtained from the conformational study. The solvation geometries of the PGM complexes are confirmed and the results are contrasted with those in the system where the polymer (PEO) is present. It is concluded that the effect of the polymer on the structure and degree of solvation is negligible. The free energy of solvation values of the PGM complexes are calculated to provide insight into their structural characteristics such as solvation shell volume and geometry. The structural and thermodynamic properties of the PGM complexes in solution are also used to explain the trends observed in the calculated diffusion coefficients. Comments are made on the accuracy of the calculated diffusion coefficients as well as the legitimacy of the mechanistic speculations which results from them. Suggestions regarding possible future improvements to the computational methods are made. / AFRIKAANSE OPSOMMING: Verskeie berekenings tegnieke is aangewend om die strukturele, termodinamiese en verplasings eienskappe van twee spesifieke Platinumgroep Metaal (PGM)-kompleks sisteme te bereken. Die eerste sisteem bestaan uit die PGM-kompleks ([PdCl4]2-; [PtCl4]2-; [PtCl6]2- of [RhCl6]3-) met natrium teenione in water by 30ºC en met ‘n konsentrasie van 0.106 mol/dm3. Die tweede sisteem bestaan uit die PGM-kompleks ([PdCl4]2-; [PtCl4]2-; [PtCl6]2- of [RhCl6]3-) met natrium teen-ione in water in die teenwoordigheid van vier poli-etileenoksied (PEO) kettings by 30ºC en met ‘n konsentrasie van 0.013 mol/dm3. ‘n Studie is gemaak van die konformasies van die twee soorte dihedrale-hoeke in ‘n PEOketting (-C-O-C-C- en -O-C-C-O-) en die insense buigbaarheid van die polimeer is hiermee bevestig. Die dihedrale-hoek-verspreidings van die twee tipes dihedrale hoeke is bereken en word verduidelik in terme van die potensiёle energie kromvlakke soos bereken tydens die konformasie analiese. Die geometrie van die solvasie van die PGM-komplekse is bereken en vergelyk met die sisteme waar die polimeer (PEO) teenwoordig is. Hieruit word afgelei dat die effek van die polimeer op die struktuur en graad van solvasie van die komplekse minimal is. Die vrye energie van solvasie van die PGMkomplekse is bereken met die doel om insig in te win oor die stukturele eienskappe soos byvoorbeeld die volume van die solvasie sfeer en die geometrie daarvan. Die strukturele en termodinamiese eienskappe van die PGM-komplekse in oplossing word ook gebruik om die neigings in die berekende diffusie koёffisiente te verduidelik. Opmerkings word gemaak aangaande die akkuraatheid van die berekende diffusie koeffisiente asook die geldigheid van die meganistiese spekulasies wat daaruit gemaak word. Voorstelle word ook gemaak rakende toekomsige verbeterings aan die reken tegnieke.

A study of Molecular Dynamics using computational methods and modeling provides the understanding on the interaction of the atoms, properties, structure, and motion and model phenomenon. There are numerous commercial tools available for simulation, analysis and visualization. However any particular tool does not provide all the functionalities. The main objective of this work is the development of the visualization tool customized for our research needs to view the three dimensional orientation of the atom, process the simulation results offline, able to handle large volume of data, ability to display complete frame, atomic trails, and runtime response to the researchers' query with low processing time. This thesis forms the basis for the development of such an in-house tool for analysis and display of simulation results based on Open GL and MFC. Advantages, limitations, capabilities and future aspects are also discussed. The result is the system capable of processing large amount of simulation result data in 11 minutes and query response and display in less than 1 second. / by Meha Garg. / Thesis (M.S.C.S.)--Florida Atlantic University, 2010. / Includes bibliography. / Electronic reproduction. Boca Raton, Fla., 2010. Mode of access: World Wide Web.

Orientador: Charlles Rubber de Almeida Abreu / Dissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Química / Made available in DSpace on 2018-08-18T21:35:53Z (GMT). No. of bitstreams: 1 Martins_TiagoDias_M.pdf: 4166409 bytes, checksum: 78baf81dcc9cf9d746302c21e813f9e2 (MD5) Previous issue date: 2011 / Resumo: O estudo a nível microscópico do Equilíbrio Sólido-Líquido (ESL) só se desenvolveu a partir do século XX e ainda existem aspectos de tal fenômeno que não são bem compreendidos, mesmo para os sistemas mais simples. Por esse motivo, é necessário que métodos eficientes para simular diretamente o ESL sejam formulados. O principal objetivo deste trabalho foi desenvolver e implementar Métodos Monte Carlo Multicanônicos para simular o ESL de sistemas de Lennard-Jones e, então, avaliar a aplicabilidade de tais métodos com base na sua eficiência. Primeiramente, buscou-se melhorar os resultados do método desenvolvido por Muguruma e Okamoto (2008), que visava amostrar a energia do sistema uniformemente e o volume com probabilidade de Boltzmann, enquanto mantinha-se fixo o número de partículas da caixa de simulação cúbica. Em seguida, uma nova abordagem foi proposta, cuja principal característica é não restringir o formato da caixa, embora a amostragem fosse realizada da mesma forma. Em ambos os métodos, a densidade de estados do sistema foi estimada usando a técnica da matriz de transições e uma abordagem de paralelização das simulações foi empregada a fim de se obter uma amostragem mais efetiva. Os resultados obtidos com o primeiro método mostraram que uma simulação como essa depende significativamente do número de partículas. Além disso, a amostragem dos estados de energia ficou presa na fase sólida. Já os resultados obtidos com a nova metodologia foram ligeiramente melhores que os obtidos com o método anterior. A amostragem para o sistema com o menor número de partículas foi equivalente para as duas fases em questão. No entanto, as simulações com sistemas maiores apresentaram o mesmo problema apontado no método anterior. A princípio, sugeriu-se a existência de uma transição polimórfica. No entanto, simulações na fase sólida com a nova metodologia apontam o contrário. Apesar dos resultados insatisfatórios, este trabalho se constitui em um passo importante no estudo de um tema complexo, que é a previsão de Equilíbrio Sólido-Líquido utilizando métodos de simulação direta / Abstract: The study at the microscopic level of Solid-Liquid Equilibrium (SLE) was only developed in the 20th century and still exist some aspects of this phenomenon that are not well understood, even for the simplest systems. Therefore, it is necessary the development of efficient methods to directly simulate the SLE. The main objective of this work was to develop and implement Multicanonical Monte Carlo methods to simulate the SLE of the Lennard-Jones system and then evaluate their applicability based on efficiency. First, we sought to improve the performance of a method used by Muguruma and Okamoto (2008), which aimed to sample the system energy uniformly and the volume with the Boltzmann probability, while keeping fixed the number of particles in a cubic simulation box. Then a new approach was proposed, whose main feature was let the shape of the box free, although the sampling was performed in the same way. In both methods, the density of states of the system was estimated using the transition matrix technique and an approach for parallelization of the simulations was employed to obtain a more effective sampling. The results obtained with the first method showed that such a simulation depends on the number of particles present in the system. Moreover, the sampling of energy states got stuck in the solid phase. The results obtained with the new method were slightly better than those obtained with the previous method. The sampling for the system with the lowest number of particles was equivalent for the two phases concerned. However, simulations with larger systems presented the same problem of the previous method. At first, it was suggested the existence of a polymorphic transition. However, simulations in the solid phase with the new methodology show the opposite. Despite the unsatisfactory results, this work constitutes na important step in studying a complex subject, which is the prediction of Solid-Liquid Equilibrium using direct simulation methods / Mestrado / Engenharia de Processos / Mestre em Engenharia Química

We investigate the manifestation of strong electronic correlations in the quasiparticle interference (QPI), arising from the scattering of conduction electrons from defects and impurities in an otherwise translationally-invariant host. The QPI may be measured experimentally as the Fourier transform of the spatial modulations in the host surface density of states that result, which are mapped using a scanning tunnelling microscope. We calculate the QPI for a range of physically relevant models, demonstrating the effect of strong local electronic correlations arising in systems of magnetic impurities adsorbed on the surface of non-interacting host systems. In the first instance the effect of these magnetic impurities is modelled via the single Anderson impurity model, treated via numerical renormalization group (NRG) calculations. The scattering of conduction electrons, and hence the QPI, demonstrate an array of characteristic signatures of the many-body state formed by the impurity, for example due to the Kondo effect. The effect of multiple impurities on the QPI is also investigated, with a numerically-exact treatment of the system of two Anderson impurities via state-of-the-art NRG calculations. Inter-impurity interactions are found to result in additional scattering channels and additional features in the QPI. The QPI is then investigated for the layered transition metal oxide Sr2RuO4, for which strong interactions in the host conduction electrons give rise to an unconventional triplet superconducting state at T_c ∼ 1.5K. The detailed mechanism for this superconductivity is still unknown, but electron-electron or electron-phonon interactions are believed to play a central role. We simulate the QPI in Sr₂RuO₄, employing an effective parametrized model consisting of three conduction bands derived from the Ru 4d t2g orbitals that takes into account spin orbit coupling and the anisotropy of the Ru t2g orbitals. Signatures of such interactions in the normal state are investigated by comparing these model calculations to experimental results. We also calculate the QPI in the superconducting state, and propose how experimental measurements may provide direct evidence of the anisotropy and symmetry of the superconducting gap, and thus offer insight into the pairing mechanism and the superconducting state.