Kf Austen

Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface

Ab initio calculations have been used to investigate the electronic and energetic behaviour accompanying the adsorption of aromatic molecules of different polarities onto an insulating hydrophobic surface, as a convenient model for the study of characteristic weak adsorption processes in biochemistry (ligand–receptor interactions) and geochemistry (aromatic pollutants on soil minerals). Four poly-chlorinated dibenzo-p-dioxin molecules of different polarities were chosen as adsorbates; the surface was the (001) surface of pyrophyllite, a chemically inert, weakly polar, covalently bonded surface. The fairly weak interactions were observed to be dominated by local electrostatics rather than global multipoles or hybridization. The polarization induced on the adsorbate has been analysed. A small transfer of electron density was also observed from the molecule to the surface.

New tools to support collaboration and virtual organizations

We describe the use of new eScience tools to support collaboration, including the use of XML data representations to support shared viewing of the information content of data, metadata tools for documenting data and Web 2.0 social networking tools for documenting ideas and the collaboration process. This latter work has led to the development of the http://SciSpace.net Web resource.

eScience for molecular-scale simulations and the eMinerals project

We review the work carried out within the eMinerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation, information delivery, metadata harvesting and metadata management. A number of diverse science applications will illustrate how these tools are being used for large parameter-sweep studies, an emerging type of study for which the integration of computing, data and collaboration is essential.

Information Delivery in Computational Mineral Science: The eMinerals Data Handling System

Escience technologies are designed to address problems arising in the practice of computational science. The outcome of computational science is the generation of data, and a significant portion of these problems concern Information Delivery: the process of disseminating data across virtual organizations, and of contextualizing that data so that relevant quantities may be extracted and examined with the minimum of difficulty. This paper describes some of these issues encountered in the particular field of computational mineral science, and the solutions that the eMinerals consortium has developed to address them.

Computational Grids for Mid-Sized Collaborative Projects: The eMinerals Experience

Grid computing has the potential to revolutionise how small groups of simulation scientists work together to tackle new science problems. In this paper we report how the eMinerals project has developed a small scale integrated compute and data grid infrastructure - the eMinerals minigrid - and developed generic job submission tools that exploit this infrastructure and which enable the science users to also access other grid systems.