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.

Are Warnings on Plastic Films Adequate?

Warnings are used to inform users of hazards that may be associated with many products. Often these warnings deal with the operation of tools, appliances, and other items for which the user may have some reason at least, to look for information on the product regarding its use. Plastic film presents a serious hazard to young children. Because the film will adhere to the flesh, if it covers the airways for the child, suffocation may result. Because young children may play with them, it is important that such films be kept away from them. Warnings need to be adequate to inform or remind caregivers of this fact. This study examined warnings found on various items in commerce and some alternatives to those warnings. The results showed some warnings to be poor at best. The alternative most preferred included both the prohibition sign and a symbolic indication of proper disposal.

The STEREO/PLASTIC response to solar wind ions (Flight measurements and models)

The Plasma and Supra-Thermal Ion Composition (PLASTIC) instrument is one of four experiment packages on board of the two identical STEREO spacecraft A and B, which were successfully launched from Cape Canaveral on 26 October 2006. During the two years of the nominal STEREO mission, PLASTIC is providing us with the plasma characteristics of protons, alpha particles, and heavy ions. PLASTIC will also provide key diagnostic measurements in the form of the mass and charge state composition of heavy ions. Three measurements (E/qk, time of flight, ESSD) from the pulse height raw data are used to characterize the solar wind ions from the solar wind sector, and part of the suprathermal particles from the wide-angle partition with respect to mass, atomic number and charge state. In this paper, we present a new method for flight data analysis based on simulations of the PLASTIC response to solar wind ions. We present the response of the entrance system / energy analyzer in an analytical form. Based on stopping power theory, we use an analytical expression for the energy loss of the ions when they pass through a thin carbon foil. This allows us to model analytically the response of the time of flight mass spectrometer to solar wind ions. Thus we present a new version of the analytical response of the solid state detectors to solar wind ions. Various important parameters needed for our models were derived, based on calibration data and on the first flight measurements obtained from STEREO-A. We used information from each measured event that is registered in full resolution in the Pulse Height Analysis words and we derived a new algorithm for the analysis of both existing and future data sets of a similar nature which was tested and works well. This algorithm allows us to obtain, for each measured event, the mass, atomic number and charge state in the correct physical units. Finally, an important criterion was developed for filtering our Fe raw flight data set from the pulse height data without discriminating charge states.

Spare Time Activity Sheets from Photo Albums

Given arbitrary pictures, we explore the possibility of using new techniques from computer vision and artificial intelligence to create customized visual games on-the-fly. This includes coloring books, link-the-dot and spot-the-difference popular games. The feasibility of these systems is discussed and we describe prototype implementation that work well in practice in an automatic or semi-automatic way.

2D supramolecular polymers: nanosized, water-soluble "sheets"

Self – assembly is a powerful tool for the construction of highly organized nanostructures [1]. Therefore, the possibility to control and predict pathways of molecular ordering on the nanoscale level is a critical issue for the production of materials with tunable and adaptive macroscopic properties. Herein, we demonstrate that designed molecule Py3 forms dimensionally - defined supramolecular assemblies under thermodynamic conditions in water [2]. To study Py3 self-assembly, we carried out whole set of spectroscopic and microscopic experiments. The factors influencing stability, morphology and behavior of «nanosheets» in multicomponent systems are discussed

From transient to steady state deformation and grain size: A thermodynamic approach using elasto-visco-plastic numerical modeling

Numerical simulation experiments give insight into the evolving energy partitioning during high-strain torsion experiments of calcite. Our numerical experiments are designed to derive a generic macroscopic grain size sensitive flow law capable of describing the full evolution from the transient regime to steady state. The transient regime is crucial for understanding the importance of micro structural processes that may lead to strain localization phenomena in deforming materials. This is particularly important in geological and geodynamic applications where the phenomenon of strain localization happens outside the time frame that can be observed under controlled laboratory conditions. Ourmethod is based on an extension of the paleowattmeter approach to the transient regime. We add an empirical hardening law using the Ramberg-Osgood approximation and assess the experiments by an evolution test function of stored over dissipated energy (lambda factor). Parameter studies of, strain hardening, dislocation creep parameter, strain rates, temperature, and lambda factor as well asmesh sensitivity are presented to explore the sensitivity of the newly derived transient/steady state flow law. Our analysis can be seen as one of the first steps in a hybrid computational-laboratory-field modeling workflow. The analysis could be improved through independent verifications by thermographic analysis in physical laboratory experiments to independently assess lambda factor evolution under laboratory conditions.

Thermal Convection in Ice Sheets: We Look But Do Not See

Thermal convection in the Antarctic and Greenland ice sheets has been dismissed on the grounds that radio-echo stratigraphy is undisturbed for long distances. However, the undisturbed stratigraphy lies, for the most part, above the density inversion in polar ice sheets and therefore does not disprove convection. An echo-free zone is widespread below the density inversion, yet nobody has cited this as a strong indication that convection is indeed present at d�pth. A generalized Rayleigh criterion for thermal convection in e1astic-viscoplastic polycrystalline solids heated from below is developed and applied to ice-sheet convection. An infinite Rayleigh number at the onset of primary creep decreases with time and becomes constant when secondary creep dominates, suggesting that any thermal buoyancy stress can initiate convection but convection cannot be sustained below a buoyancy stress of about 3 kPa. An analysis of the temperature profile down the Byrd Station core hole suggests that about 1000 m of ice below the density inversion will sustain convection. Creep along the Byrd Station strain network, radar sounding in East Antarctica, and seismic sounding in West Antarctica are examined for evidence of convective creep superimposed on advective creep. It is concluded that the evidence for convection is there, if we look for it with the intention offinding it.

Atlas of the Songwe River Basin: Thematic Maps with Explanatory Text Sheets

This atlas presents a comprehensive set of thematic maps depicting a wide range of aspects of the Songwe river area. It includes baseline maps (such as topographic overview, hillshade), satellite images (years 1991, 2001, 2004), land cover and land cover change, biomass and biomass change, priority conservation areas, resource management (watershed classification, watershed classification combined with biomass, soil erosion), accessibility and special maps (such as historical river course). Map clippings of the most important maps facilitate the readability of the maps. The accompanying explanatory text sheets contain graphics and information about material, methods, results and interpretation.