425,549 research outputs found

    Extending Metal-to-Polyoxometalate Charge Transfer Lifetimes: The Effect of Heterometal Location

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    In an effort to develop robust molecular sensitizers for solar fuel production, the electronic structure and photodynamics of transition-metal-substituted polyoxometalates (POMs), a novel class of compound in this context, was examined. Experimental and computational techniques including femtosecond (fs) transient absorption spectroscopy have been used to study the cobalt-containing Keggin POMs, [CoIIW12O40]6− (1 a), [CoIIIW12O40]5− (2 a), [SiCoII(H2O)W11O39]6− (3 a), and [SiCoIII(H2O)W11O39]5− (4 a), finding the longest lived charge transfer excited state so far observed in a POM and elucidating the electronic structures and excited-state dynamics of these compounds at an unprecedented level. All species exhibit a bi-exponential decay in which early dynamic processes with time constants in the fs domain yield longer lived excited states which decay with time constants in the ps to ns domain. The initially formed states of 1 a and 3 a are considered to result from metal-to-polyoxometalate charge transfer (MPCT) from CoII to W, while the longer-lived excited state of 1 a is tentatively assigned to a localized intermediate MPCT state. The excited state formed by the tetrahedral cobalt(II) centered heteropolyanion (1 a) is far longer-lived (τ=420 ps in H2O; τ=1700 ps in MeCN) than that of 3 a (τ=1.3 ps), in which the single CoII atom is located in a pseudo-octahedral addendum site. Short-lived states are observed for the two CoIII-containing heteropolyanions 2 a (τ=4.4 ps) and 4 a (τ=6.3 ps) and assigned solely to OCoIII charge transfer. The dramatically extended lifetime for 1 a versus 3 a is ascribed to a structural change permitted by the coordinatively flexible central site, weak orbital overlap of the central Co with the polytungstate framework, and putative transient valence trapping of the excited electron on a single W atom, a phenomenon not noted previously in POMs

    Integration of Design, Thermal, Structural, and Optical Analysis, Including Thermal Animation

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    In many industries there has recently been a concerted movement toward 'quality management' and the issue of how to accomplish work more efficiently. Part of this effort is focused on concurrent engineering; the idea of integrating the design and analysis processes so that they are not separate, sequential processes (often involving design rework due to analytical findings) but instead form an integrated system with smooth transfers of information. Presented herein are several specific examples of concurrent engineering methods being carried out at Langley Research Center (LaRC): integration of thermal, structural and optical analyses to predict changes in optical performance based on thermal and structural effects; integration of the CAD design process with thermal and structural analyses; and integration of analysis and presentation by animating the thermal response of a system as an active color map -- a highly effective visual indication of heat flow

    SKIRT: hybrid parallelization of radiative transfer simulations

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    We describe the design, implementation and performance of the new hybrid parallelization scheme in our Monte Carlo radiative transfer code SKIRT, which has been used extensively for modeling the continuum radiation of dusty astrophysical systems including late-type galaxies and dusty tori. The hybrid scheme combines distributed memory parallelization, using the standard Message Passing Interface (MPI) to communicate between processes, and shared memory parallelization, providing multiple execution threads within each process to avoid duplication of data structures. The synchronization between multiple threads is accomplished through atomic operations without high-level locking (also called lock-free programming). This improves the scaling behavior of the code and substantially simplifies the implementation of the hybrid scheme. The result is an extremely flexible solution that adjusts to the number of available nodes, processors and memory, and consequently performs well on a wide variety of computing architectures.Comment: 21 pages, 20 figure

    Patterns-based Evaluation of Open Source BPM Systems: The Cases of jBPM, OpenWFE, and Enhydra Shark

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    In keeping with the proliferation of free software development initiatives and the increased interest in the business process management domain, many open source workflow and business process management systems have appeared during the last few years and are now under active development. This upsurge gives rise to two important questions: what are the capabilities of these systems? and how do they compare to each other and to their closed source counterparts? i.e. in other words what is the state-of-the-art in the area?. To gain an insight into the area, we have conducted an in-depth analysis of three of the major open source workflow management systems - jBPM, OpenWFE and Enhydra Shark, the results of which are reported here. This analysis is based on the workflow patterns framework and provides a continuation of the series of evaluations performed using the same framework on closed source systems, business process modeling languages and web-service composition standards. The results from evaluations of the three open source systems are compared with each other and also with the results from evaluations of three representative closed source systems - Staffware, WebSphere MQ and Oracle BPEL PM, documented in earlier works. The overall conclusion is that open source systems are targeted more toward developers rather than business analysts. They generally provide less support for the patterns than closed source systems, particularly with respect to the resource perspective which describes the various ways in which work is distributed amongst business users and managed through to completion

    Deep Space Network information system architecture study

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    The purpose of this article is to describe an architecture for the Deep Space Network (DSN) information system in the years 2000-2010 and to provide guidelines for its evolution during the 1990s. The study scope is defined to be from the front-end areas at the antennas to the end users (spacecraft teams, principal investigators, archival storage systems, and non-NASA partners). The architectural vision provides guidance for major DSN implementation efforts during the next decade. A strong motivation for the study is an expected dramatic improvement in information-systems technologies, such as the following: computer processing, automation technology (including knowledge-based systems), networking and data transport, software and hardware engineering, and human-interface technology. The proposed Ground Information System has the following major features: unified architecture from the front-end area to the end user; open-systems standards to achieve interoperability; DSN production of level 0 data; delivery of level 0 data from the Deep Space Communications Complex, if desired; dedicated telemetry processors for each receiver; security against unauthorized access and errors; and highly automated monitor and control
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