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.

COMPRESSION BEHAVIOR AT HIGH STRAIN RATE FOR AN ULTRA HIGH PERFORMANCE CONCRETE

The need for a stronger and more durable building material is becoming more important as the structural engineering field expands and challenges the behavioral limits of current materials. One of the demands for stronger material is rooted in the effects that dynamic loading has on a structure. High strain rates on the order of 101 s-1 to 103 s-1, though a small part of the overall types of loading that occur anywhere between 10-8 s-1 to 104 s-1 and at any point in a structures life, have very important effects when considering dynamic loading on a structure. High strain rates such as these can cause the material and structure to behave differently than at slower strain rates, which necessitates the need for the testing of materials under such loading to understand its behavior. Ultra high performance concrete (UHPC), a relatively new material in the U.S. construction industry, exhibits many enhanced strength and durability properties compared to the standard normal strength concrete. However, the use of this material for high strain rate applications requires an understanding of UHPC’s dynamic properties under corresponding loads. One such dynamic property is the increase in compressive strength under high strain rate load conditions, quantified as the dynamic increase factor (DIF). This factor allows a designer to relate the dynamic compressive strength back to the static compressive strength, which generally is a well-established property. Previous research establishes the relationships for the concept of DIF in design. The generally accepted methodology for obtaining high strain rates to study the enhanced behavior of compressive material strength is the split Hopkinson pressure bar (SHPB). In this research, 83 Cor-Tuf UHPC specimens were tested in dynamic compression using a SHPB at Michigan Technological University. The specimens were separated into two categories: ambient cured and thermally treated, with aspect ratios of 0.5:1, 1:1, and 2:1 within each category. There was statistically no significant difference in mean DIF for the aspect ratios and cure regimes that were considered in this study. DIF’s ranged from 1.85 to 2.09. Failure modes were observed to be mostly Type 2, Type 4, or combinations thereof for all specimen aspect ratios when classified according to ASTM C39 fracture pattern guidelines. The Comite Euro-International du Beton (CEB) model for DIF versus strain rate does not accurately predict the DIF for UHPC data gathered in this study. Additionally, a measurement system analysis was conducted to observe variance within the measurement system and a general linear model analysis was performed to examine the interaction and main effects that aspect ratio, cannon pressure, and cure method have on the maximum dynamic stress.

Determing the Effect of Thermal Treatment Timing on Ultra-High Performance Concrete Beams

The loss of prestressing force over time influences the long-term deflection of the prestressed concrete element. Prestress losses are inherently complex due to the interaction of concrete creep, concrete shrinkage, and steel relaxation. Implementing advanced materials such as ultra-high performance concrete (UHPC) further complicates the estimation of prestress losses because of the changes in material models dependent on curing regime. Past research shows compressive creep is "locked in" when UHPC cylinders are subjected to thermal treatment before being loaded in compression. However, the current precasting manufacturing process would typically load the element (through prestressing strand release from the prestressing bed) before the element would be taken to the curing facility. Members of many ages are stored until curing could be applied to all of them at once. This research was conducted to determine the impact of variable curing times for UHPC on the prestress losses, and hence deflections. Three UHPC beams, a rectangular section, a modified bulb tee section, and a pi-girder, were assessed for losses and deflections using an incremental time step approach and material models specific to UHPC based on compressive creep and shrinkage testing. Results show that although it is important for prestressed UHPC beams to be thermally treated, to "lock in" material properties, the timing of thermal treatment leads to negligible differences in long-term deflections. Results also show that for UHPC elements that are thermally treated, changes in deflection are caused only by external loads because prestress losses are "locked-in" following thermal treatment.