The encapsulation selectivity for anionic fission products imparted by an electride

The nanoporous oxide 12CaO•7Al2O3 (C12A7) can capture large concentrations of extra-framework species inside its nanopores, while maintaining its thermodynamical stability. Here we use atomistic simulation to predict the efficacy of C12A7 to encapsulate volatile fission products, in its stoichiometric and much more effective electride forms. In the stoichiometric form, while Xe, Kr and Cs are not captured, Br, I and Te exhibit strong encapsulation energies while Rb is only weakly encapsulated from atoms. The high electronegativities of Br, I and Te stabilize their encapsulation as anions. The electride form of C12A7 shows a significant enhancement in the encapsulation of Br, I and Te with all three stable as anions from their atom and dimer reference states. Successive encapsulation of multiple Br, I and Te as single anions in adjacent cages is also energetically favourable. Conversely, Xe, Kr, Rb and Cs are unbound. Encapsulation of homonuclear dimers (Br2, I2 and Te2) and heteronuclear dimers (CsBr and CsI) in a single cage is also unfavourable. Thus, C12A7 offers the desirable prospect of species selectivity

On staying grounded and avoiding Quixotic dead ends

The 15 articles in this special issue on The Representation of Concepts illustrate the rich variety of theoretical positions and supporting research that characterize the area. Although much agreement exists among contributors, much disagreement exists as well, especially about the roles of grounding and abstraction in conceptual processing. I first review theoretical approaches raised in these articles that I believe are Quixotic dead ends, namely, approaches that are principled and inspired but likely to fail. In the process, I review various theories of amodal symbols, their distortions of grounded theories, and fallacies in the evidence used to support them. Incorporating further contributions across articles, I then sketch a theoretical approach that I believe is likely to be successful, which includes grounding, abstraction, flexibility, explaining classic conceptual phenomena, and making contact with real-world situations. This account further proposes that (1) a key element of grounding is neural reuse, (2) abstraction takes the forms of multimodal compression, distilled abstraction, and distributed linguistic representation (but not amodal symbols), and (3) flexible context-dependent representations are a hallmark of conceptual processing

Serverification of Molecular Modeling Applications: the Rosetta Online Server that Includes Everyone (ROSIE)

The Rosetta molecular modeling software package provides experimentally tested and rapidly evolving tools for the 3D structure prediction and high-resolution design of proteins, nucleic acids, and a growing number of non-natural polymers. Despite its free availability to academic users and improving documentation, use of Rosetta has largely remained confined to developers and their immediate collaborators due to the code's difficulty of use, the requirement for large computational resources, and the unavailability of servers for most of the Rosetta applications. Here, we present a unified web framework for Rosetta applications called ROSIE (Rosetta Online Server that Includes Everyone). ROSIE provides (a) a common user interface for Rosetta protocols, (b) a stable application programming interface for developers to add additional protocols, (c) a flexible back-end to allow leveraging of computer cluster resources shared by RosettaCommons member institutions, and (d) centralized administration by the RosettaCommons to ensure continuous maintenance. This paper describes the ROSIE server infrastructure, a step-by-step 'serverification' protocol for use by Rosetta developers, and the deployment of the first nine ROSIE applications by six separate developer teams: Docking, RNA de novo, ERRASER, Antibody, Sequence Tolerance, Supercharge, Beta peptide design, NCBB design, and VIP redesign. As illustrated by the number and diversity of these applications, ROSIE offers a general and speedy paradigm for serverification of Rosetta applications that incurs negligible cost to developers and lowers barriers to Rosetta use for the broader biological community. ROSIE is available at http://rosie.rosettacommons.org

A Formal Framework for Linguistic Annotation

`Linguistic annotation' covers any descriptive or analytic notations applied to raw language data. The basic data may be in the form of time functions -- audio, video and/or physiological recordings -- or it may be textual. The added notations may include transcriptions of all sorts (from phonetic features to discourse structures), part-of-speech and sense tagging, syntactic analysis, `named entity' identification, co-reference annotation, and so on. While there are several ongoing efforts to provide formats and tools for such annotations and to publish annotated linguistic databases, the lack of widely accepted standards is becoming a critical problem. Proposed standards, to the extent they exist, have focussed on file formats. This paper focuses instead on the logical structure of linguistic annotations. We survey a wide variety of existing annotation formats and demonstrate a common conceptual core, the annotation graph. This provides a formal framework for constructing, maintaining and searching linguistic annotations, while remaining consistent with many alternative data structures and file formats.Comment: 49 page

Simulating disease transmission dynamics at a multi-scale level

We present a model of the global spread of a generic human infectious disease using a Monte Carlo micro-simulation with large-scale parallel-processing. This prototype has been constructed and tested on a model of the entire population of the British Isles. Typical results are presented. A microsimulation of this order of magnitude of population simulation has not been previously attained. Further, an efficiency assessment of processor usage indicates that extension to the global scale is feasible. We conclude that the flexible approach outlined provides the framework for a virtual laboratory capable of supporting public health policy making at a variety of spatial scales.high-performance computing; global modelling; disease transmission

Ethernet - a survey on its fields of application

During the last decades, Ethernet progressively became the most widely used local area networking (LAN) technology. Apart from LAN installations, Ethernet became also attractive for many other fields of application, ranging from industry to avionics, telecommunication, and multimedia. The expanded application of this technology is mainly due to its significant assets like reduced cost, backward-compatibility, flexibility, and expandability. However, this new trend raises some problems concerning the services of the protocol and the requirements for each application. Therefore, specific adaptations prove essential to integrate this communication technology in each field of application. Our primary objective is to show how Ethernet has been enhanced to comply with the specific requirements of several application fields, particularly in transport, embedded and multimedia contexts. The paper first describes the common Ethernet LAN technology and highlights its main features. It reviews the most important specific Ethernet versions with respect to each application field’s requirements. Finally, we compare these different fields of application and we particularly focus on the fundamental concepts and the quality of service capabilities of each proposal

Cleaning sky survey databases using Hough Transform and Renewal String approaches

Large astronomical databases obtained from sky surveys such as the SuperCOSMOS Sky Survey (SSS) invariably suffer from spurious records coming from artefactual effects of the telescope, satellites and junk objects in orbit around earth and physical defects on the photographic plate or CCD. Though relatively small in number these spurious records present a significant problem in many situations where they can become a large proportion of the records potentially of interest to a given astronomer. Accurate and robust techniques are needed for locating and flagging such spurious objects, and we are undertaking a programme investigating the use of machine learning techniques in this context. In this paper we focus on the four most common causes of unwanted records in the SSS: satellite or aeroplane tracks, scratches, fibres and other linear phenomena introduced to the plate, circular halos around bright stars due to internal reflections within the telescope and diffraction spikes near to bright stars. Appropriate techniques are developed for the detection of each of these. The methods are applied to the SSS data to develop a dataset of spurious object detections, along with confidence measures, which can allow these unwanted data to be removed from consideration. These methods are general and can be adapted to other astronomical survey data.Comment: Accepted for MNRAS. 17 pages, latex2e, uses mn2e.bst, mn2e.cls, md706.bbl, shortbold.sty (all included). All figures included here as low resolution jpegs. A version of this paper including the figures can be downloaded from http://www.anc.ed.ac.uk/~amos/publications.html and more details on this project can be found at http://www.anc.ed.ac.uk/~amos/sattrackres.htm