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Sum frequency generation (SFG) surface vibrational spectroscopy was used to characterize interfaces pertinent to current surface engineering applications, such as thin film polymers and novel catalysts. An array of advanced surface science techniques like scanning probe microscopy (SPM), x-ray photoelectron spectroscopy (XPS), gas chromatography (GC) and electron microscopy were used to obtain experimental measurements complementary to SFG data elucidating polymer and catalyst surface composition, surface structure, and surface mechanical behavior. Experiments reported in this dissertation concentrate on three fundamental questions: (1) How does the interfacial molecular structure differ from that of the bulk in real world applications? (2) How do differences in chemical environment affect interface composition or conformation? (3) How do these changes correlate to properties such as mechanical or catalytic performance? The density, surface energy and bonding at a solid interface dramatically alter the polymer configuration, physics and mechanical properties such as surface glass transition, adhesion and hardness. The enhanced sensitivity of SFG at the buried interface is applied to three systems: a series of acrylates under compression, the compositions and segregation behavior of binary polymer polyolefin blends, and the changes in surface structure of a hydrogel as a function of hydration. In addition, a catalytically active thin …

Computational chemists are using Common Component Architecture (CCA) technology to increase the parallel scalability of their application ten-fold. Combustion researchers are publishing science faster because the CCA manages software complexity for them. Both the solver and meshing communities in SciDAC are converging on community interface standards as a direct response to the novel level of interoperability that CCA presents. Yet, there is much more to do before component technology becomes mainstream computational science. This paper highlights the impact that the CCA has made on scientific applications, conveys some lessons learned from five years of the SciDAC program, and previews where applications could go with the additional capabilities that the CCA has planned for SciDAC 2.

MannDB was created to meet a need for rapid, comprehensive automated protein sequence analyses to support selection of proteins suitable as targets for driving the development of reagents for pathogen or protein toxin detection. Because a large number of open-source tools were needed, it was necessary to produce a software system to scale the computations for whole-proteome analysis. Thus, we built a fully automated system for executing software tools and for storage, integration, and display of automated protein sequence analysis and annotation data. MannDB is a relational database that organizes data resulting from fully automated, high-throughput protein-sequence analyses using open-source tools. Types of analyses provided include predictions of cleavage, chemical properties, classification, features, functional assignment, post-translational modifications, motifs, antigenicity, and secondary structure. Proteomes (lists of hypothetical and known proteins) are downloaded and parsed from Genbank and then inserted into MannDB, and annotations from SwissProt are downloaded when identifiers are found in the Genbank entry or when identical sequences are identified. Currently 36 open-source tools are run against MannDB protein sequences either on local systems or by means of batch submission to external servers. In addition, BLAST against protein entries in MvirDB, our database of microbial virulence factors, is performed. A …

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Control Banding (CB) strategies offer simplified solutions for controlling worker exposures to constituents often encountered in the workplace. The original CB model was developed within the pharmaceutical industry; however, the modern movement involves models developed for non-experts to input hazard and exposure potential information for bulk chemical processes, receiving control advice as a result. The CB approach utilizes these models for the dissemination of qualitative and semi-quantitative risk assessment tools being developed to complement the traditional industrial hygiene model of air sampling and analysis. It is being applied and tested in small and medium size enterprises (SMEs) within developed countries and industrially developing countries; however, large enterprises (LEs) have also incorporated these strategies within chemical safety programs. Existing research of the components of the most available CB model, the Control of Substances Hazardous to Health (COSHH) Essentials, has shown that exposure bands do not always provide adequate margins of safety, that there is a high rate of under-control errors, that it works better with dusts than with vapors, that there is an inherent inaccuracy in estimating variability, and that when taken together the outcomes of this model may lead to potentially inappropriate workplace confidence in chemical exposure reduction in some …

These proceedings contain papers prepared for the 28th Seismic Research Review: Ground-Based Nuclear Explosion Monitoring Technologies, held 19-21 September, 2006 in Orlando, Florida. These papers represent the combined research related to ground-based nuclear explosion monitoring funded by the National Nuclear Security Administration (NNSA), Air Force Technical Applications Center (AFTAC), Air Force Research Laboratory (AFRL), US Army Space and Missile Defense Command, Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO), and other invited sponsors. The scientific objectives of the research are to improve the United States capability to detect, locate, and identify nuclear explosions. The purpose of the meeting is to provide the sponsoring agencies, as well as potential users, an opportunity to review research accomplished during the preceding year and to discuss areas of investigation for the coming year. For the researchers, it provides a forum for the exchange of scientific information toward achieving program goals, and an opportunity to discuss results and future plans. Paper topics include: seismic regionalization and calibration; detection and location of sources; wave propagation from source to receiver; the nature of seismic sources, including mining practices; hydroacoustic, infrasound, and radionuclide methods; on-site inspection; and data processing.

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