Molekulardynamik auf Hochleistungsrechnern : Selbstorganisation und dynamische Strukturen in Flüssigkeiten
Dieser Artikel erklärt, wie mit Modellen, Hypothesen, Computern und Programmen Forschungsfragen beantwortet und neue gestellt werden (können).
Why does chemistry need large
computers? Because the interactions
between individual atoms and molecules
determine the behavior of
chemical systems, and because the
numerical calculation of these interactions
is difficult and numerically
expensive. Computer simulations of
these interactions form one of the
pillars of modern natural sciences.
Computers are particularly useful
when it comes to disordered systems
such as liquids and solutions in
which hierarchical processes of selforganization
take place on different
time and length scales. A current
research project of our group is the
study of the formation and fusion of
so-called micelles (which are, in
36
turn, self-assembled structures in
aqueous solutions composed of
many molecules with a hydrophilic
(water-loving) and a hydrophobic
(water-hating) end) into cylindrical
and three-dimensional entities. The
dependence of this behavior on small
ions with specific activity offers the
potential to manipulate the shape
and dynamics of the micellar systems
themselves. Instrumental and essential
for such studies is the use of
computer systems of varying computational
power, which we demonstrate
on the basis of our experience
with the performance of server PCs
in our group and the supercomputers
CRAY-XT6m and NEC-magnitUDE
at the Center of Computational
Sciences and Simulation at our
university.