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Uren V.,University of Sheffield | Uren V.,Open University Milton Keynes | Sabou M.,Open University Milton Keynes | Motta E.,Open University Milton Keynes | And 4 more authors.
International Journal of Metadata, Semantics and Ontologies | Year: 2010

Evaluations of semantic search systems are generally small scale and ad hoc due to the lack of appropriate resources such as test collections, agreed performance criteria and independent judgements of performance. By analysing our work in building and evaluating semantic tools over the last five years, we conclude that the growth of the semantic web led to an improvement in the available resources and the consequent robustness of performance assessments. We propose two directions for continuing evaluation work: the development of extensible evaluation benchmarks and the use of logging parameters for evaluating individual components of search systems. Copyright © 2010 Inderscience Enterprises Ltd. Source


Harding J.A.,Loughborough University | Swarnkar R.,Accelrys Software Inc.
International Journal of Production Research | Year: 2013

Research into moderators, which support collaborative teams by proactively making team members aware of actions or potential problems which may affect them, began in the 1990s, in the context of supporting collaborations during concurrent engineering projects. This paper provides a background to the evolution of moderators and explores their role in supporting virtual organisations. A collaboration moderator (CM) is an evolution of earlier moderators and is capable of behaving differently for different types of users and therefore caters for the varying requirements of individual users depending on the roles they have in the collaborations. This paper describes the architecture and components of a CM from an implementation perspective. Prototype CMs have been developed during the EU-funded SYNERGY project, and two use cases for which the prototype CMs were implemented as a service (a Pre-Creation use case and an Operational use case) are also discussed in this paper. © 2013 Taylor & Francis. Source


Tasaki K.,Mitsubishi Chemical Holdings America | Goldberg A.,Accelrys Software Inc. | Winter M.,University of Munster
Electrochimica Acta | Year: 2011

Density functional theory (DFT) calculations and classical molecular dynamics (MD) simulations have been performed to gain insight into the difference in cycling behaviors between the ethylene carbonate (EC)-based and the propylene carbonate (PC)-based electrolytes in lithium-ion battery cells. DFT calculations of the lithium solvation, Li+(S)i (S = EC or PC; i = 1-4) with and without the presence of the counter anion showed that the desolvation energy to remove one solvent molecule from the first solvation shell of the lithium ion was significantly reduced by as much as 70 kcal mol-1 (293.08 kJ mol-1) in the presence of the counter anion, suggesting the lithium ion is more likely to be desolvated at high salt concentrations. The thermodynamic stability of the ternary graphite intercalation compounds, Li+(S)iC72, in which Li+(S)i was inserted into a graphite cell, was also examined by DFT calculations. The results suggested that Li+(EC) iC72 was more stable than Li+(PC) iC72 for a given i. Furthermore, some of Li +(PC)iC72 were found to be energetically unfavorable, while all of Li+(EC)i=1-4C72 were stable, relative to their corresponding Li+(S)i in the bulk electrolyte. In addition, the interlayer distances of Li +(PC)iC72 were more than 0.1 nm longer than those of Li+(EC)iC72. MD simulations were also carried out to examine the solvation structures at a high salt concentration of LiPF6: 2.45 mol kg-1. The results showed that the solvation structure was significantly interrupted by the counter anions, having a smaller solvation number than that at a lower salt concentration (0.83 mol kg-1). We propose that at high salt concentrations, the lithium desolvation may be facilitated due to the increased contact ion pairs so as to form a stable ternary GIC with less solvent molecules without destruction of graphite particles, followed by solid-electrolyte-interface film formation reactions. The results from both DFT calculations and MD simulations are consistent with the recent experimental observations. © 2011 Elsevier Ltd. All rights reserved. Source


Trademark
Accelrys Software Inc. | Date: 2007-03-19

Computer software, computer database management software and computer programs used for simulation, modeling, data collection, data storage, data analysis, information management and decision-support, for use in the fields of pharmaceutical, chemical, life and material science research and development. House mark for computer software services, namely, custom software development and software maintenance, and research services utilizing software in the life science, pharmaceutical, chemical and material science fields; and technical consultation services for others related to research and development and information management in the scientific fields, life science, pharmaceutical, chemical and material science fields.


Trademark
Accelrys Software Inc. | Date: 2007-03-19

Computer software, computer database management software and computer programs used for simulation, modeling, data collection, data storage, data analysis, information management and decision-support, for use in the fields of pharmaceutical, chemical, life and material science research and development. House mark for computer software services, namely, custom software development and software maintenance, and research services utilizing software in the life science, pharmaceutical, chemical and material science fields; and technical consultation services for others related to research and development and information management in the scientific fields, life science, pharmaceutical, chemical and material science fields.

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