SYMPOSIUM F - COMPUTATIONAL SIMULATION AS A TECHNIQUE TO DESIGN NEW MATERIALS

Computer modelling techniques have been extensively and increasingly applied in recent years to the design and development of new materials, as they allow us to construct increasingly accurate models of complex structures and processes. Progress in computational techniques has culminated in an unprecedented capability to predict atomistic structures of solids (bulk and surfaces) and their electronic and chemical properties. Indeed, the ability to model and simulate complex system is now recognized as an essential component of contemporary scientific research. Designing of new materials makes use of the full range of currently available computational techniques. These comprise interatomic potential based methods and electronic structure calculations. The development of the field has been assisted by the availability of high quality, general-purpose computer codes. The benefits of computer modelling have become steadily more obvious as the price:performance ratio of hardware has become relentlessly more compelling. As far as the development of new materials is concerned, the range of application of the computer modelling (which is expected to continue to expanding) encompasses the design of electronic ceramics (i.e., superconductors, semiconductors, sensing materials), catalysts and optical devices, among others. Still, it is becoming feasible to model structural modifications such as dislocations, grain-boundaries, interfaces and, thus, establish their influence on the mechanical, catalytic and electronic properties of the material. Computer modelling has also played a pivotal role in nanoscience development. Especial emphasis has been given to carbon-based nanostructures, nanomechanics, quantum size effects, sensing properties and non-linear optical behavior of nanoparticles

This Symposium is devoted to bringing together scientists and engineers from academia and industry to explore the current status of the use of computational techniques to design new materials.

Keywords: Computational Simulation.



Symposium Organizers

Júlio Ricardo Sambrano
DM / Unesp-Bauru
sambrano@fc.unesp.br 

João Batista Lopes Martins
DQ / UnB
lopes@unb.br

Rogério Custodio
IQ / Unicamp
roger@iqm.unicamp.br 

Fabricio R. Sensato
CU Fundação Santo André
fabricio_sensato@uol.com.br