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Modeling and Informatics for the development of nano-materials and devices

M.J. Doyle, G. Goldbeck-Wood, D. Nicolaides and A. Schlijper
Accelrys, UK

Keywords: modeling, materials informatics, formulation, QSAR, combinatorial design

The rapid development and excitement about nanotechnology is largely due to a combination of two important factors: (1) the realisation that properties at the nanoscale are significantly different, and often much more ‘favorable’ to those of the macroscopic bulk, and (2) that such nano-materials and devices can actually be manufactured and investigated with ‘readily available’ methods. Obvious questions arising from the two points above are: what are those properties, what methods can I employ to determine them, and what types of nano-materials should we make and study with our methods. It is clear that considerable challenges remain, but also that tremendous opportunities arise. In this presentation, we will explore what materials modeling and materials informatics software can contribute. Property modeling at the length and time scales relevant to nanotechnology has been the focus of modeling software development for more than 20 years. Commercially available state-of-the-art software makes powerful and accurate tools available to the researcher from a PC environment, and can be used to investigate a wide range of situations, predict properties and understand behaviour of materials and devices. A big challenge for the nanotechnologist is the very large space of possible material parameters and processing routes. Recent developments in Materials Informatics provide the researcher with crucial knowledge management and data mining tools for better, cheaper and faster materials development. Design of Experiment, Combinatorial and High Throughput materials design software help scientists to focus research and development on the most promising areas. Materials modeling and informatics can greatly help in the exploration of this large space, and help to realise the potential of nanotechnology much more quickly and cost effectively.

NSTI Nanotech 2003 Conference Technical Program Abstract

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