Many scientific disciplines are now data and information driven, and new scientific knowledge is often gained by scientists putting together data analysis and knowledge discovery "pipelines". A related trend is that more and more scientific communities realize the benefits of sharing their data and computational services, and are thus contributing to a distributed data and computational community infrastructure (a.k.a. "the Grid"). However, this infrastructure is only a means to an end and scientists ideally should be bothered little with its existence. The goal is for scientists to focus on development and use of what we call scientific workflows. These are networks of analytical steps that may involve, e.g., database access and querying steps, data analysis and mining steps, and many other steps including computationally intensive jobs on high performance cluster computers. In this paper we describe characteristics of and requirements for scientific workflows as identified in a number of our application projects. We then elaborate on Kepler, a particular scientific workflow system, currently under development across a number of scientific data management projects. We describe some key features of Kepler and its underlying Ptolemy ii system, planned extensions, and areas of future research. Kepler is a communitydriven, open source project, and we always welcome related projects and new contributors to join. *

Epoxides are versatile intermediates in organic synthesis, but have rarely been employed in cross-coupling reactions. We report that bipyridine-ligated nickel can mediate the addition of functionalized aryl halides, a vinyl halide, and a vinyl triflate to epoxides under reducing conditions. For terminal epoxides, the regioselectivity of the reaction depends upon the co-catalyst employed. Iodide co-catalysis results in opening at the less hindered position via an iodohydrin intermediate. Titanocene co-catalysis results in opening at the more hindered position, presumably via TiIII-mediated radical generation. 1,2-Disubstituted epoxides are opened under both conditions to form predominantly the trans product.

The first enantioselective cross-electrophile coupling of aryl bromides with meso-epoxides to form trans-β-arylcycloalkanols is presented. The reaction is catalyzed by a combination of (bpy)NiCl2 and a chiral titanocene under reducing conditions. Yields range from 57 to 99% with 78–95% enantiomeric excess. The 30 examples include a variety of functional groups (ether, ester, ketone, nitrile, ketal, trifluoromethyl, sulfonamide, sulfonate ester), both aryl and vinyl halides, and five- to seven-membered rings. The intermediacy of a carbon radical is strongly suggested by the conversion of cyclooctene monoxide to an aryl [3.3.0]bicyclooctanol.

Discrete-event (DE) models are formal system specifications that have analyzable deterministic behaviors. Using a global, consistent notion of time, DE components communicate via time-stamped events. DE models have primarily been used in performance modeling and simulation, where time stamps are a modeling property bearing no relationship to real time during execution of the model. In this paper, we extend DE models with the capability of relating certain events to physical time. We propose a programming model, called PTIDES (Programming Temporally Integrated Distributed Embedded Systems), which has DE semantics, but with carefully chosen relations between model time and real time. Key to making this model effective is to ensure that constraints that guarantee determinacy in the semantics are preserved at runtime. To accomplish this, we give a distributed execution strategy that obeys DE semantics without the penalty of totally ordered executions based on time stamps. Our technique relies on having a distributed common notion of time, known to some precision. Based on causality analysis of DE models, we define relevant dependency and relevant orders to enable out-of-order execution without compromising determinism and without requiring backtracking.

This paper presents the design, fabrication and performance of an uncooled micro-optomechanical infrared (IR) imaging system consisting of a focal-plane array (FPA) containing bi-material cantilever pixels made of silicon nitride (SiNx) and gold (Au), which serve as infrared absorbers and thermomechanical transducers. Based on wave optics, a visible optical readout system is designed to simultaneously measure the deflections of all the cantilever beams in the FPA and project the visible deflection map onto a visible charge-coupled device (CCD) imager. The IR imaging results suggest that the detection resolution of current design is 3-5 K, whereas noise analysis indicates the current resolution to be around 1 K. The noise analysis also shows that the theoretical noise-equivalent temperature difference (NETD) of the system can be below 3 mK.