Development of a high performance parallel computing platform and its use in the study of nanostructures : clusters, sheets and tubes .

Small clusters of gallium oxide, technologically important high temperature ceramic, together with interaction of nucleic acid bases with graphene and small-diameter carbon nanotube are focus of first principles calculations in this work. A high performance parallel computing platform is also developed to perform these calculations at Michigan Tech. First principles calculations are based on density functional theory employing either local density or gradient-corrected approximation together with plane wave and gaussian basis sets. The bulk Ga2O3 is known to be a very good candidate for fabricating electronic devices that operate at high temperatures. To explore the properties of Ga2O3 at nonoscale, we have performed a systematic theoretical study on the small polyatomic gallium oxide clusters. The calculated results find that all lowest energy isomers of GamOn clusters are dominated by the Ga-O bonds over the metal-metal or the oxygen-oxygen bonds. Analysis of atomic charges suggest the clusters to be highly ionic similar to the case of bulk Ga2O3. In the study of sequential oxidation of these slusters starting from Ga2O, it is found that the most stable isomers display up to four different backbones of constituent atoms. Furthermore, the predicted configuration of the ground state of Ga2O is recently confirmed by the experimental result of Neumark's group. Guided by the results of calculations the study of gallium oxide clusters, performance related challenge of computational simulations, of producing high performance computers/platforms, has been addressed. Several engineering aspects were thoroughly studied during the design, development and implementation of the high performance parallel computing platform, rama, at Michigan Tech. In an attempt to stay true to the principles of Beowulf revolutioni, the rama cluster was extensively customized to make it easy to understand, and use - for administrators as well as end-users. Following the results of benchmark calculations and to keep up with the complexity of systems under study, rama has been expanded to a total of sixty four processors. Interest in the non-covalent intereaction of DNA with carbon nanotubes has steadily increased during past several years. This hybrid system, at the junction of the biological regime and the nanomaterials world, possesses features which make it very attractive for a wide range of applicatioins. Using the in-house computational power available, we have studied details of the interaction between nucleic acid bases with graphene sheet as well as high-curvature small-diameter carbon nanotube. The calculated trend in the binding energies strongly suggests that the polarizability of the base molecules determines the interaction strength of the nucleic acid bases with graphene. When comparing the results obtained here for physisorption on the small diameter nanotube considered with those from the study on graphene, it is observed that the interaction strength of nucleic acid bases is smaller for the tube. Thus, these results show that the effect of introducing curvature is to reduce the binding energy. The binding energies for the two extreme cases of negligible curvature (i.e. flat graphene sheet) and of very high curvature (i.e. small diameter nanotube) may be considered as upper and lower bounds. This finding represents an important step towards a better understanding of experimentally observed sequence-dependent interaction of DNA with Carbon nanotubes.

OUT-OF-STEP DETECTION BASED ON ZUBOV’S APPROXIMATION BOUNDARY METHOD

Disturbances in power systems may lead to electromagnetic transient oscillations due to mismatch of mechanical input power and electrical output power. Out-of-step conditions in power system are common after the disturbances where the continuous oscillations do not damp out and the system becomes unstable. Existing out-of-step detection methods are system specific as extensive off-line studies are required for setting of relays. Most of the existing algorithms also require network reduction techniques to apply in multi-machine power systems. To overcome these issues, this research applies Phasor Measurement Unit (PMU) data and Zubov’s approximation stability boundary method, which is a modification of Lyapunov’s direct method, to develop a novel out-of-step detection algorithm. The proposed out-of-step detection algorithm is tested in a Single Machine Infinite Bus system, IEEE 3-machine 9-bus, and IEEE 10-machine 39-bus systems. Simulation results show that the proposed algorithm is capable of detecting out-of-step conditions in multi-machine power systems without using network reduction techniques and a comparative study with an existing blinder method demonstrate that the decision times are faster. The simulation case studies also demonstrate that the proposed algorithm does not depend on power system parameters, hence it avoids the need of extensive off-line system studies as needed in other algorithms.