Σεμινάριο 'Modeling and Simulating Complex Materials'

[Steve Harris]

ΣΕΜΙΝΑΡΙΟ ΙΠΡΕΤΕΑ

ΠΕΜΠΤΗ 27-11-2014

1-2 μμ, Αίθουσα Σεμιναρίων ΙΠΡΕΤΕΑ (Νέο κτήριο ΙΠΤΑ)


Dr Xenophon Krokidis

Managing Director

Scienomics, Paris, France

scienomics.com


Modeling and Simulating Complex Materials


Treating complex materials often implies the use of several different modeling, simulation and/or analysis tools (for example the use of Ab Initio results to set up molecular dynamics simulations or regress QSAR models).

Several short examples of scientific and industrial relevance will be presented along with the theoretical concepts behind the simulation methods employed. Amongst other, the examples will include homogeneous catalysis, materials simulation, surfactant and polymer properties prediction and diffusion properties of materials. They will cover molecular and periodic quantum mechanical (QM) calculations, force field and molecular dynamics simulations, mesoscopic and QSPR modeling techniques. All of the examples will have been simulated with state-of-the-art technology incorporated in Scienomics MAPS 3.4 materials modeling and simulations platform. The MAPS platform allows to simulate and seamlessly combine several techniques for all kind of materials. A particular emphasis will be put on the extendability of MAPS using its APIs and build-in Python scripting capability allowing its users to focus on the science and adapt MAPS to the very specific needs of their research.

Πληροφορίες: Κλειώ Μακρυγιαννάκη, 210-6503757