Centre for Research in Nanotechnology & Science (CRNTS)

INDIAN INSTITUTE OF TECHNOLOGY BOMBAY

 Inhouse symposium on "Materials modeling: Bridging length scales"

 17^th April, 2007

Preamble

Designing materials with tailored properties for any intended application requires the availability of modeling and simulation tools, which are accurate enough to predict and design novel materials using the computer. Although at the fundamental level, the properties of materials are governed by the laws of quantum mechanics, their prediction using ab-initio electronic structure calculations are often too ambitious even with the state of the art computational resources. A practical and alternative approach is to view materials through windows of different length scales and develop modeling in three broad domains viz. microscopic, mesoscopic and macroscopic regimes covering the length scales 0.1 - 1 nm , 1-100 nm and larger than 100 nm respectively. It is also realized that to understand material properties in a given length scale, it is crucial to understand/ simulate properties and mechanisms on all shorter length scales down to the fundamental electronic and atomistic domain. So it is becoming increasingly important to design simulation tools to bridge different length scales from macroscopic to mesoscopic to microscopic, by using the so called multiscaling method.

One of the thrust areas of CRNTS, IIT Bombay is proposed to be Computational nanoscience based on this multiscale synthesis and simulation approach to design, innovate and create novel nanostructures with useful functions and material properties. In view of the fact that IIT-B has expertise in simulations at  various length scales across the departments, it is proposed to have a one-day inhouse symposium on "Materials modeling: Bridging length scales" on 17^th April, 2007. The format of the meeting will be two or three talks from domain experts from other institutes followed by presentations by IIT Bombay Faculty members/Scientists in the following three categories:

(i)   Microscopic simulations ( Electronic structure calculations )

(ii)  Atomistic Simulations  (Molecular dynamics, Monte Carlo Simulations )

(iii) Continuum and quasi-continuum Simulations.

We invite you to actively participate and to share your group's recent research contributions in the above mentioned areas. Please contact one of organizing committee members for scheduling your presentation.

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