THE PYROCHLORE SUPERGROUP OF MINERALS: NOMENCLATURE

A new scheme of nomenclature for the pyrochlore supergroup, approved by the CNMNC-IMA, is based on the ions at the A, B and Y sites. What has been referred to until now as the pyrochlore group should be referred to as the pyrochlore supergroup, and the subgroups should be changed to groups. Five groups are recommended, based on the atomic proportions of the B atoms Nb, Ta, Sb, Ti, and W. The recommended groups are pyrochlore, microlite, romite, betafite, and elsmoreite, respectively. The new names are composed of two prefixes and one root name (identical to the name of the group). The first prefix refers to the dominant anion (or cation) of the dominant valence [or H(2)O or rectangle] at the Y site. The second prefix refers to the dominant cation of the dominant valence [or H(2)O or rectangle] at the A site. The prefix "" keno-"" represents "" vacancy"". Where the first and second prefixes are equal, then only one prefix is applied. Complete descriptions are missing for the majority of the pyrochlore-supergroup species. Only seven names refer to valid species on the grounds of their complete descriptions: oxycalciopyrochlore, hydropyrochlore, hydroxykenomicrolite, oxystannomicrolite, oxystibiomicrolite, hydroxycalcioromite, and hydrokenoelsmoreite. Fluornatromicrolite is an IMA-approved mineral, but the complete description has not yet been published. The following 20 names refer to minerals that need to be completely described in order to be approved as valid species: hydroxycalciopyrochlore, fluornatropyrochlore, fluorcalciopyrochlore, fluorstrontiopyrochlore, fluorkenopyrochlore, oxynatropyrochlore, oxyplumbopyrochlore, oxyyttropyrochlore-(Y), kenoplumbopyrochlore, fluorcalciomicrolite, oxycalciomicrolite, kenoplumbomicrolite, hydromicrolite, hydrokenomicrolite, oxycalciobetafite, oxyuranobetafite, fluornatroromite, fluorcalcioromte, oxycalcioromite, and oxyplumboromite. For these, there are only chemical or crystalstructure data. Type specimens need to be defined. Potential candidates for several other species exist, but are not sufficiently well characterized to grant them any official status. Ancient chemical data refer to wet-chemical analyses and commonly represent a mixture of minerals. These data were not used here. All data used represent results of electron-microprobe analyses or were obtained by crystal-structure refinement. We also verified the scarcity of crystal-chemical data in the literature. There are crystalstructure determinations published for only nine pyrochlore-supergroup minerals: hydropyrochlore, hydroxykenomicrolite, hydroxycalcioromite, hydrokenoelsmoreite, hydroxycalciopyrochlore, fluorcalciopyrochlore, kenoplumbomicrolite, oxycalciobetafite, and fluornatroromite. The following mineral names are now discarded: alumotungstite, bariomicrolite, bariopyrochlore, bindheimite, bismutomicrolite, bismutopyrochlore, bismutostibiconite, calciobetafite, ceriopyrochlore-(Ce), cesstibtantite, ferritungstite, jixianite, kalipyrochlore, monimolite, natrobistantite, partzite, plumbobetafite, plumbomicrolite, plumbopyrochlore, stannomicrolite, stetefeldtite, stibiconite, stibiobetafite, stibiomicrolite, strontiopyrochlore, uranmicrolite, uranpyrochlore, yttrobetafite-(Y), and yttropyrochlore-(Y).

THE CRYSTAL STRUCTURE OF A MICROLITE-GROUP MINERAL WITH A FORMULA NEAR NaCaTa(2)O(6)F FROM THE MORRO REDONDO MINE, CORONEL MURTA, MINAS GERAIS, BRAZIL

We present electron-microprobe and single-crystal X-ray-diffraction data for a microlite-group mineral with a formula near NaCaTa(2)O(6)F from the Morro Redondo mine, Coronel Murta, Minas Gerais, Brazil. On the basis of these data, the formula is A(Na(0.88)Ca(0.88)Pb(0.02)square(0.22))(Sigma 2.00) (B)(Ta(1.70)Nb(0.14)Si(0.12)As(0.04))(Sigma 2.00) (X)[(O(5.75)(OH)(0.25)](Sigma 6.00) (Y)(F(0.73)square(0.27))(Sigma 1.00). According to the new nomenclature for the pyrochlore-supergroup minerals, it is intermediate between fluornatromicrolite and "" fluorcalciomicrolite"". The crystal structure, F (d3) over barm, a = 10.4396(12) angstrom, has been refined to an R(1) value of 0.0258 (wR(2) = 0.0715) for 107 reflections (MoK alpha radiation). There is a scarcity of crystal-chemical data for pyrochlore-supergroup minerals in the literature. A compilation of these data is presented here.

Formalization of an architectural model for exception handling coordination based on CA action concepts

Architectures based on Coordinated Atomic action (CA action) concepts have been used to build concurrent fault-tolerant systems. This conceptual model combines concurrent exception handling with action nesting to provide a general mechanism for both enclosing interactions among system components and coordinating forward error recovery measures. This article presents an architectural model to guide the formal specification of concurrent fault-tolerant systems. This architecture provides built-in Communicating Sequential Processes (CSPs) and predefined channels to coordinate exception handling of the user-defined components. Hence some safety properties concerning action scoping and concurrent exception handling can be proved by using the FDR (Failure Divergence Refinement) verification tool. As a result, a formal and general architecture supporting software fault tolerance is ready to be used and proved as users define components with normal and exceptional behaviors. (C) 2010 Elsevier B.V. All rights reserved.

Three-dimensional, fully adaptive simulations of phase-field fluid models

We present an efficient numerical methodology for the 31) computation of incompressible multi-phase flows described by conservative phase-field models We focus here on the case of density matched fluids with different viscosity (Model H) The numerical method employs adaptive mesh refinements (AMR) in concert with an efficient semi-implicit time discretization strategy and a linear, multi-level multigrid to relax high order stability constraints and to capture the flow`s disparate scales at optimal cost. Only five linear solvers are needed per time-step. Moreover, all the adaptive methodology is constructed from scratch to allow a systematic investigation of the key aspects of AMR in a conservative, phase-field setting. We validate the method and demonstrate its capabilities and efficacy with important examples of drop deformation, Kelvin-Helmholtz instability, and flow-induced drop coalescence (C) 2010 Elsevier Inc. All rights reserved

Intralamellar structural modifications related to the proton exchanging in K(4)Nb(6)O(17) layered phase

Basic structural aspects about the layered hexaniobate of K(4)Nb(6)O(17) composition and its proton-exchanged form were investigated mainly by spectroscopic techniques. Raman spectra of hydrous K(4)Nb(6)O(17) and H(2)K(2)Nb(6)O(17)center dot H(2)O show significant modifications in the 950-800 cm(-1) region (Nb-O stretching mode of highly distorted NbO(6) octahedra). The band at 900 cm(-1) shifts to 940 cm(-1) after the replacement of K(+) ion by proton. Raman spectra of the original materials and the related deuterated samples are similar suggesting that no isotopic effect occurs. Major modifications were observed when H(2)K(2)Nb(6)O(17) was dehydrated: the relative intensity of the band at 940 cm(-1) decreases and new bands seems to be present at about 860-890 cm(-1). The H(+) ions should be shielded by the hydration sphere what preclude the interaction with the layers. Removing the water molecules, H(+) ions can establish a strong interaction with oxygen atoms, decreasing the bond order of Nb-O linkage. X-ray absorption near edge structure studies performed at Nb K-edge indicate that the niobium coordination number and oxidation state remain identical after the replacement of potassium by proton. From the refinement of the fine structure, it appears that the Nb-Nb coordination shell is divided into two main contributions of about 0.33 and 0.39 nm, and interestingly the population, i.e., the number of backscattering atoms is inversed between the two hexaniobate materials. 2009 Elsevier Ltd. All rights reserved.

2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L

Hologram quantitative structure-activity relationships (HQSAR) were applied to a data set of 41 cruzain inhibitors. The best HQSAR model (Q(2) = 0.77; R-2 = 0.90) employing Surflex-Sim, as training and test sets generator, was obtained using atoms, bonds, and connections as fragment distinctions and 4-7 as fragment size. This model was then used to predict the potencies of 12 test set compounds, giving satisfactory predictive R-2 value of 0,88. The contribution maps obtained from the best HQSAR model are in agreement with the biological activities of the study compounds. The Trypanosoma cruzi cruzain shares high similarity with the mammalian homolog cathepsin L. The selectivity toward cruzam was checked by a database of 123 compounds, which corresponds to the 41 cruzain inhibitors used in the HQSAR model development plus 82 cathepsin L inhibitors. We screened these compounds by ROCS (Rapid Overlay of Chemical Structures), a Gaussian-shape volume overlap filter that can rapidly identify shapes that match the query molecule. Remarkably, ROCS was able to rank the first 37 hits as being only cruzain inhibitors. In addition, the area under the curve (AUC) obtained with ROCS was 0.96, indicating that the method was very efficient to distinguishing between cruzain and cathepsin L inhibitors. (c) 2007 Elsevier Ltd. All rights reserved.

Friskfaktorer på en enhet : Identifiera & fortsatt bevara

Detta är en kvalitativ studie med syftet att inom en enhet på Stockholms Stad identifiera friskfaktorer och undersöka vad som krävs för att fortsatt bevara dessa. Vidare är syftet att undersöka vilket stöd som är nödvändigt för bevarandet samt HR-funktionens roll i detta avseende. Enheten är, sett till sjukfrånvaro, en välmående grupp som står inför förändringar inom marknaden och målsättning då de påverkas av det nyligen genomförda regeringsskiftet. Ett frågeverktyg användes för att framställa de åtta viktigaste dimensionerna av det attraktiva arbetet och en fördjupad diskussion kring dessa fördes sedan under en fokusgruppsintervju tillsammans med enhetens medarbetare. Resultatet visade att de viktigaste dimensionerna var bland annat arbetstid och relationer. Vidare påvisades att en balans mellan arbetsliv och privatliv är av stor vikt för medarbetarnas hälsa och välmående. För att fortsatt bevara det attraktiva i arbetet visade empirin att gruppens relationer och ledaren var nyckelfaktorer och att HR-funktionen, den personalstrategiska avdelningen, enbart bidrar med en administrativ och vägledande roll i frågan om stöd. Arbetets slutsatser innefattar att bevarandet av friskfaktorer kräver att tillvaron måste vara begriplig, hanterlig och meningsfull men även att medarbetarna behöver rimliga krav i relation till deras handlingsutrymme. En vidare slutsats är behovet av en förändring i ledarskapsbeteendet i kommande stadier då gruppen eventuellt kommer att hamna i en ny mognadsfas på grund förändrade omständigheter. Författarna drar även slutsatsen att friskfaktorer är till viss del individuellt beroende på livssituation men att balansen mellan arbetsliv och privatliv är betydande för de flesta. HR-funktionen, den personalstrategiska avdelningen, har en informativ och administrativ roll i frågan om stöd och författarna anser att det ligger en logik i denna roll. Sett till organisationens storlek är det lättare att vända psykosociala frågor till företagshälsovård eller en psykologgrupp och få det arbetsrättsliga stödet eller information från HR-funktionen.

Utmaningen från andra berättelser : En studie om moraliskt omdöme, utvidgat tänkande och kritiskt reflekterande berättelser i dialogbaserad feministisk etik

The present study has a threefold aim: First, the theoretical aim is to give a contribution to refinement of the theory of dialogue based feminist ethics, concerning the understanding of judgment and narration within such an ethics.  The study also has an empirical aim, defined as to clarify what kind of knowledge, relevant to the moral judgment of an engaged outsider actor, can be received from dialogical interpretation and analysis of a limited selection of critically reflecting life stories. Third, a methodological aim is defined as to develop an approach to interpretation and analysis of reflecting life stories, which renders the storyteller visible as a reflecting moral subject, and makes the story accessible as a source of knowledge for the moral judgment of an engaged outsider actor. The thesis combines philosophical reflection and argumentation, with a narrative-hermeneutic method for interpretation of life stories, relating the two to each other in a hermeneutic process.  The theoretical reflection draws on Seyla Benhabibs theory of communicative ethics. A dialogue based model for moral justification and a likewise dialogue based model for political legitimacy are at the heart of this universalistic theory, although in combination with a conception of a narratively and hermeneutically constituted context sensitive moral judgment, based on Hannah Arendt’s concept “enlarged thought”. In the reflection, this model is related to other feminist theorizing within the tradition of dialogue based feminist ethics, as found in the works of Iris M. Young, Georgia Warnke and Shari Stone-Mediatore. The empirical study draws on three critically reflecting life stories from Israeli-Palestinian women activists for a just peace. The methodology for interpretation and analysis that is worked out combines dialogical interpretation as presented in Arthur W. Frank’s socio-narratology with a method for structural analysis derived from Shari Stone-Mediatores theory of storytelling as an expression of political resistance struggle. The results show that some stories drawing on marginalized experiences have a potential­ to stimulate further public debate through their capacity to enable a stereoscopic seeing, elucidating a tension between ideologically structured discourse and non-linguistic experience; implying that narrative-hermeneutic competence should be considered crucial for public debate.  

Swedish translation and psychometric testing of the safety attitudes questionnaire (operating room version)

Background: Tens of millions of patients worldwide suffer from avoidable disabling injuries and death every year. Measuring the safety climate in health care is an important step in improving patient safety. The most commonly used instrument to measure safety climate is the Safety Attitudes Questionnaire (SAQ). The aim of the present study was to establish the validity and reliability of the translated version of the SAQ. Methods: The SAQ was translated and adapted to the Swedish context. The survey was then carried out with 374 respondents in the operating room (OR) setting. Data was received from three hospitals, a total of 237 responses. Cronbach's alpha and confirmatory factor analysis (CFA) was used to evaluate the reliability and validity of the instrument. Results: The Cronbach's alpha values for each of the factors of the SAQ ranged between 0.59 and 0.83. The CFA and its goodness-of-fit indices (SRMR 0.055, RMSEA 0.043, CFI 0.98) showed good model fit. Intercorrelations between the factors safety climate, teamwork climate, job satisfaction, perceptions of management, and working conditions showed moderate to high correlation with each other. The factor stress recognition had no significant correlation with teamwork climate, perception of management, or job satisfaction. Conclusions: Therefore, the Swedish translation and psychometric testing of the SAQ (OR version) has good construct validity. However, the reliability analysis suggested that some of the items need further refinement to establish sound internal consistency. As suggested by previous research, the SAQ is potentially a useful tool for evaluating safety climate. However, further psychometric testing is required with larger samples to establish the psychometric properties of the instrument for use in Sweden.

Electronically Querying for the Provenance of Entities

The provenance of entities, whether electronic data or physical artefacts, is crucial information in practically all domains, including science, business and art. The increased use of software in automating activities provides the opportunity to add greatly to the amount we can know about an entityâ??s history and the process by which it came to be as it is. However, it also presents difficulties: querying for the provenance of an entity could potentially return detailed information stretching back to the beginning of time, and most of it possibly irrelevant to the querier. In this paper, we define the concept of provenance query and describe techniques that allow us to perform scoped provenance queries.

Personalised Grid Service Discovery

The authors take a broad view that ultimately Grid- or Web-services must be located via personalised, semantic-rich discovery processes. They argue that such processes must rely on the storage of arbitrary metadata about services that originates from both service providers and service users. Examples of such metadata are reliability metrics, quality of service data, or semantic service description markup. This paper presents UDDI-MT, an extension to the standard UDDI service directory approach that supports the storage of such metadata via a tunnelling technique that ties the metadata store to the original UDDI directory. They also discuss the use of a rich, graph-based RDF query language for syntactic queries on this data. Finally, they analyse the performance of each of these contributions in our implementation.

Personalised Grid Service Discovery

We take a broad view that ultimately Grid- or Web-services must be located via personalised, semantic-rich discovery processes. We argue that such processes must rely on the storage of arbitrary metadata about services that originates from both service providers and service users. Examples of such metadata are reliability metrics, quality of service data, or semantic service description markup. This paper presents UDDI-MT, an extension to the standard UDDI service directory approach that supports the storage of such metadata via a tunnelling technique that ties the metadata store to the original UDDI directory. We also discuss the use of a rich, graph-based RDF query language for syntactic queries on this data. Finally, we analyse the performance of each of these contributions in our implementation.

Extraction of structured programs from specification proofs

We present a method using an extended logical system for obtaining programs from specifications written in a sublanguage of CASL. These programs are “correct” in the sense that they satisfy their specifications. The technique we use is to extract programs from proofs in formal logic by techniques due to Curry and Howard. The logical calculus, however, is novel because it adds structural rules corresponding to the standard ways of modifying specifications: translating (renaming), taking unions, and hiding signatures. Although programs extracted by the Curry-Howard process can be very cumbersome, we use a number of simplifications that ensure that the programs extracted are in a language close to a standard high-level programming language. We use this to produce an executable refinement of a given specification and we then provide a method for producing a program module that maximally respects the original structure of the specification. Throughout the paper we demonstrate the technique with a simple example.

Connecting Scientific Data to Scientific Experiments with Provenance

As scientific workflows and the data they operate on, grow in size and complexity, the task of defining how those workflows should execute (which resources to use, where the resources must be in readiness for processing etc.) becomes proportionally more difficult. While "workflow compilers", such as Pegasus, reduce this burden, a further problem arises: since specifying details of execution is now automatic, a workflow's results are harder to interpret, as they are partly due to specifics of execution. By automating steps between the experiment design and its results, we lose the connection between them, hindering interpretation of results. To reconnect the scientific data with the original experiment, we argue that scientists should have access to the full provenance of their data, including not only parameters, inputs and intermediary data, but also the abstract experiment, refined into a concrete execution by the "workflow compiler". In this paper, we describe preliminary work on adapting Pegasus to capture the process of workflow refinement in the PASOA provenance system.

Extracting Causal Graphs from an Open Provenance Data Model

The open provenance architecture (OPA) approach to the challenge was distinct in several regards. In particular, it is based on an open, well-defined data model and architecture, allowing different components of the challenge workflow to independently record documentation, and for the workflow to be executed in any environment. Another noticeable feature is that we distinguish between the data recorded about what has occurred, emphprocess documentation, and the emphprovenance of a data item, which is all that caused the data item to be as it is and is obtained as the result of a query over process documentation. This distinction allows us to tailor the system to separately best address the requirements of recording and querying documentation. Other notable features include the explicit recording of causal relationships between both events and data items, an interaction-based world model, intensional definition of data items in queries rather than relying on explicit naming mechanisms, and emphstyling of documentation to support non-functional application requirements such as reducing storage costs or ensuring privacy of data. In this paper we describe how each of these features aid us in answering the challenge provenance queries.