We report on systematic studies of size-dependent alloy formation of silver-coated gold nanoparticles (NPs) in aqueous solution at ambient temperature using X-ray absorption fine structure spectroscopy (XAFS). Various Au-core sizes (2.5-20 nm diameter) and Ag shell thicknesses were synthesized using radiolytic wet techniques. The equilibrium structures (alloy versus core-shell) of these NPs were determined in the suspensions. We observed remarkable size dependence in the room temperature interdiffusion of the two metals. The interdiffusion is limited to the subinterface layers of the bimetallic NPs and depends on both the core size and the total particle size. For the very small particles (< or =4.6 nm initial Au-core size), the two metals are nearly randomly distributed within the particle. However, even for these small Au-core NPs, the interdiffusion occurs primarily in the vicinity of the original interface. Features from the Ag shells do remain. For the larger particles, the boundary is maintained to within one monolayer. These results cannot be explained either by enhanced self-diffusion that results from depression of the melting point with size or by surface melting of the NPs. We propose that defects, such as vacancies, at the bimetallic interface enhance the radial migration (as well as displacement around the interface) of one metal into the other. Molecular dynamics calculations correctly predict the activation energy for diffusion of the metals in the absence of vacancies and show an enormous dependence of the rate of mixing on defect levels. They also suggest that a few percent of the interfacial lattice sites need to be vacant to explain the observed mixing.

In 2010 Tim Berners-Lee introduced a 5 star rating to his Linked Data design issues page to encourage data publishers along the road to good Linked Data. What makes the star rating so effective is its simplicity, clarity, and a pinch of psychology -is your data 5 star? While there is an abundance of 5 star Linked Data available today, finding, querying, and integrating/interlinking these data is, to say the least, difficult. While the literature has largely focused on describing datasets, e.g., by adding provenance information, or interlinking them, e.g., by co-reference resolution tools, we would like to take Berners-Lee's original proposal to the next level by introducing a 5 star rating for Linked Data vocabulary use.

OOPSE is a new molecular dynamics simulation program that is capable of efficiently integrating equations of motion for atom types with orientational degrees of freedom (e.g. "sticky" atoms and point dipoles). Transition metals can also be simulated using the embedded atom method (EAM) potential included in the code. Parallel simulations are carried out using the force-based decomposition method. Simulations are specified using a very simple C-based meta-data language. A number of advanced integrators are included, and the basic integrator for orientational dynamics provides substantial improvements over older quaternion-based schemes.

Abstract. The concepts of scale is at the core of cartographic abstraction and mapping. It defines which geographic phenomena should be displayed, which type of geometry and map symbol to use, which measures can be taken, as well as the degree to which features need to be exaggerated or spatially displaced. In this work, we present an ontology design pattern for map scaling using the Web Ontology Language (OWL) within a particular extension of the OWL RL profile. We explain how it can be used to describe scaling applications, to reason over scale levels, and geometric representations. We propose an axiomatization that allows us to impose meaningful constraints on the pattern, and, thus, to go beyond simple surface semantics. Interestingly, this includes several functional constraints currently not expressible in any of the OWL profiles. We show that for this specific scenario, the addition of such constraints does not increase the reasoning complexity which remains tractable.

Time-resolved fluorescence anisotropy (TRFA) has a rich history in evaluating protein dynamics. Yet as often employed, TRFA assumes that the motional properties of a covalently tethered fluorescent probe accurately portray the motional properties of the protein backbone at the probe attachment site. In an extensive survey using TRFA to study the dynamics of the binding loops of a αβ T cell receptor, we observed multiple discrepancies between the TRFA data and previously published results that led us to question this assumption. We thus simulated several of the experimentally probed systems using a protocol that permitted accurate determination of probe and protein time correlation functions. We found excellent agreement in the decays of the experimental and simulated correlation functions. However, the motional properties of the probe were poorly correlated with those of the backbone of both the labeled and unlabeled protein. Our results warrant caution in the interpretation of TRFA data and suggest further studies to ascertain the extent to which probe dynamics reflect those of the protein backbone. Meanwhile, the agreement between experiment and computation validates the use of molecular dynamics simulations as an accurate tool for exploring the molecular motion of T cell receptors and their binding loops.