by
Hans Ågren(Dept. of Theoretical Chemistry, School of Biotechnology, AlbaNova)
→
Europe/Stockholm
Oskar Klein auditorium
Oskar Klein auditorium
Description
Scientific computing with applications on materials properties
has traditionally exhibited a gap between the macro and micro scales,
as these have been approached by widely different theoretical methodologies,
the quantum description at the micro scale and classical and statistical
mechanics at the macro scale. At present one witnesses trends that are
promising for closing this gap, aiming to cover also nano-phenomena at
the meso-scale; these are the so-called multi-scale technologies which
combine quantum and classical mechanics in various ways.
According to this concept, the existing elements of materials modelling,
from quantum first principles simulations to meso- and macro-scale modelling, are
to be unified in a self-consistent scheme, where each level of modelling generates
information to be fed into the next level. By using multi-scale modelling
one thus goes through several characteristic length and time scales in
which different physical models of varying levels of theoretical
sophistication are applied and tied together.
In this talk I will discuss these aspects, and present some examples of
multiscale - or multiphysics - modeling for structure and
properties of soft materials, essentially organic,
polymeric or biological materials.
