4 resultados para Enumeration of Isomers

em Digital Commons - Michigan Tech


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A k-cycle decomposition of order n is a partition of the edges of the complete graph on n vertices into k-cycles. In this report a backtracking algorithm is developed to count the number of inequivalent k-cycle decompositions of order n.

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In recent years, security of industrial control systems has been the main research focus due to the potential cyber-attacks that can impact the physical operations. As a result of these risks, there has been an urgent need to establish a stronger security protection against these threats. Conventional firewalls with stateful rules can be implemented in the critical cyberinfrastructure environment which might require constant updates. Despite the ongoing effort to maintain the rules, the protection mechanism does not restrict malicious data flows and it poses the greater risk of potential intrusion occurrence. The contributions of this thesis are motivated by the aforementioned issues which include a systematic investigation of attack-related scenarios within a substation network in a reliable sense. The proposed work is two-fold: (i) system architecture evaluation and (ii) construction of attack tree for a substation network. Cyber-system reliability remains one of the important factors in determining the system bottleneck for investment planning and maintenance. It determines the longevity of the system operational period with or without any disruption. First, a complete enumeration of existing implementation is exhaustively identified with existing communication architectures (bidirectional) and new ones with strictly unidirectional. A detailed modeling of the extended 10 system architectures has been evaluated. Next, attack tree modeling for potential substation threats is formulated. This quantifies the potential risks for possible attack scenarios within a network or from the external networks. The analytical models proposed in this thesis can serve as a fundamental development that can be further researched.

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In distribution system operations, dispatchers at control center closely monitor system operating limits to ensure system reliability and adequacy. This reliability is partly due to the provision of remote controllable tie and sectionalizing switches. While the stochastic nature of wind generation can impact the level of wind energy penetration in the network, an estimate of the output from wind on hourly basis can be extremely useful. Under any operating conditions, the switching actions require human intervention and can be an extremely stressful task. Currently, handling a set of switching combinations with the uncertainty of distributed wind generation as part of the decision variables has been nonexistent. This thesis proposes a three-fold online management framework: (1) prediction of wind speed, (2) estimation of wind generation capacity, and (3) enumeration of feasible switching combinations. The proposed methodology is evaluated on 29-node test system with 8 remote controllable switches and two wind farms of 18MW and 9MW nameplate capacities respectively for generating the sequence of system reconfiguration states during normal and emergency conditions.

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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.