Computational nanomaterials science
This program brings together a hierarchy of state-of-the-art computational methods to address both applications and requisite theoretical methodology development in relation to the other programs, thus facilitating the pipeline from fundamental understanding to practical solutions and products. Successful pursuit of these applications demands not only technical excellence and interdisciplinary collaboration but also novel methodology development. The computational program encompasses a wide range of in-silico research utilising molecular dynamics, particle dynamics and first-principle quantum mechanics in order to (i) provide mechanistic insights in relation to prior experimental observations within the centre and thereby enhance the design and development of new functional nanomaterials for a multitude of applications and (ii) provide new predictions of chemical reactive, photophysical, electronic and mechanical properties of nanoparticles that may stimulate or suggest new directions for experiments. The computational work carried out within the program has direct relevance not only to the nanomaterials programs within the Centre but also in the wider international research community, evident by a number of publications in high impact journals in 2007.
Project |
Computational studies of polymer nanocoposites from mineral clays |
Interfacing molecular dynamic and granular dynamical simulations for nanoparticle systems |
