Shape analysis plays an important role in many applications. In particular, in molecular biology, analyzing molecular shapes is essential to the fundamental problem of understanding how molecules interact. This project aims at developing efficient and effective algorithms to characterize and analyze molecular structures using geometric and topological methods. Two main components of this project are (1) developing novel molecular shape descriptors; and (2) identifying and representing meaningful features based on those descriptors. The project also produces accompanying (visualization) software. Results from this project (09/2006–10/2009) include the following publications. We have also set up web-servers for the software developed in this period, so that our new methods are accessible to a broader scientific community. The web sites are given below as well. In this final technical report, we first list publications and software resulted from this project. We then briefly explain the research conducted and main accomplishments during the period of this project.

With international efforts to limit anthropogenic carbon in the atmosphere, various CO{sub 2} sequestration methods have been studied by various facilities worldwide. Basalt rock in general has been referred to as potential host material for mineral carbonation by various authors, without much regard for compositional variations due to depositional environment, subsequent metamorphism, or hydrothermal alteration. Since mineral carbonation relies on the presence of certain magnesium, calcium, or iron silicates, it is necessary to study the texture, mineralogy, petrology, and geochemistry of specific basalts before implying potential for mineral carbonation. The development of a methodology for the characterization of basalts with respect to their susceptibility for mineral carbonation is proposed to be developed as part of this research. The methodology will be developed based on whole rock data, petrography and microprobe analyses for samples from the Caledonia Mine in Michigan, which is the site for a proposed small-scale demonstration project on mineral carbonation in basalt. Samples from the Keweenaw Peninsula will be used to determine general compositional trends using whole rock data and petrography. Basalts in the Keweenaw Peninsula have been subjected to zeolite and prehnite-pumpellyite facies metamorphism with concurrent native copper deposition. Alteration was likely due to the circulation of …

Methods and algorithms are developed to enable the accurate analysis of problems that exhibit interacting physical processes with uncertainties. These uncertainties can pertain either to each of the physical processes or to the manner in which they depend on each others. These problems are cast within a polynomial chaos framework and their solution then involves either solving a large system of algebraic equations or a high dimensional numerical quadrature. In both cases, the curse of dimensionality is manifested. Procedures are developed for the efficient evaluation of the resulting linear equations that advantage of the block sparse structure of these equations, resulting in a block recursive Schur complement construction. In addition, embedded quadratures are constructed that permit the evaluation of very high-dimensional integrals using low-dimensional quadratures adapted to particular quantities of interest. The low-dimensional integration is carried out in a transformed measure space in which the quantity of interest is low-dimensional. Finally, a procedure is also developed to discover a low-dimensional manifold, embedded in the initial high-dimensional one, in which scalar quantities of interest exist. This approach permits the functional expression of the reduced space in terms of the original space, thus permitting cross-scale sensitivity analysis.

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The objectives of the confirmatory activities were to provide independent contractor field data reviews and to generate independent radiological data for use by the NRC in evaluating the adequacy and accuracy of the contractor�s procedures and FSS results. ORAU reviewed ABB CE�s decommissioning plan, final status survey plan, and the applicable soil DCGLs, which were developed based on an NRC-approved radiation dose assessment. The surveys include gamma surface scans, gamma direct measurements, and soil sampling.

Summary of research carried out under Interagency Agreement DE-AI02-07ER64355 with the USDA Forest Service at the Howland Forest AmeriFlux site in central Maine. Includes a list of publications resulting in part or whole from this support.