Structure determination of disordered materials from diffraction data

We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or amorphous materials from pair distribution function (PDF) data. We illustrate the effectiveness of this approach for three paradigmatic disordered systems: molecular C60, a-Si, and a-SiO2 . Much improved atomistic models are attained in each case without any a-priori assumptions regarding coordination number or local geometry. We propose that this approach may form the basis for a generalised methodology for structure "solution" from PDF data applicable to network, nanostructured and molecular systems alike.Comment: 4 pages, 3 figures, set out as for PR

CamGrid: Experiences in constructing a university-wide, Condor-based grid at the University of Cambridge

Proceedings of the 2004 UK e-Science All Hands Meeting, 31st August - 3rd September, Nottingham UKIn this article we describe recent work done in building a university-wide grid at the University of Cambridge based on the Condor middleware [1]. Once the issues of stakeholder concerns (e.g. security policies) and technical problems (e.g. firewalls and private IP addresses) have been taken into account, a solution based on two separate Condor environments was decided on. The first of these is a single large pool administered centrally by the University Computing Service (UCS) and the second a federated service of flocked Condor pools belonging to various departments and run over a Virtual Private Network (VPN). We report on the current status of this ongoing work

Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)(2)

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