"Multiscale Modeling and Simulation of Fullerenes in Liquids", defense by Evangelos Kotsalis, Oct 13, 10.00 AM, CHN G 42

Date: October 13, 2008
Time: 10.00 AM
Place: CHN G 42

Prof. Dr. P. Koumoutsakos

Dr. J. Walther, Computational Science, ETH Zürich
Prof. Dr. E. Kaxiras, Harvard University

Prof. Dr. P. Widmayer


Fullerenes are a family of carbon allotropes, molecules composed entirely
of carbon, which form hollow spheres, ellipsoids, tubes, or planes. Their
unique physical properties make them excellent candidates for applications
ranging from material science to targeted drug design and delivery. Their
use in these applications requires a rigorous understanding of the fundamen-
tal physical mechanisms. Here we study the physics of interactions between
fullerenes and (bio)molecular flows. We will particularly explore the pro-
perty of their hydrophobicity and how it is affected from impurities on the
surface depending on their manufacturing. We will additionally investigate
the validity of the no-slip boundary condition, that is assumed in continuum
fluid dynamics studies, at the nanoscale and determine the parameters that
influence it.
Nanoscale flows are often embedded in larger scale systems, when for
example nanofluidic channels are interfacing microfluidic domains. In com-
puter simulations we are then confronted with an inherently multiscale pro-
blem. Despite the success of atomistic simulation models (like Molecular
Dynamics (MD)), their limitations in accessible length and time scales are
stringent and allow only the analysis of elementary systems and for short
times. As fully atomistic simulations are prohibitively expensive, hybrid
atomistic-continuum simulations are necessary to study large systems for
reasonable times. Here we develop novel computational concepts based on
dynamic control theory for the exchange of information between atomistic
and continuum descriptions. We will first consider flows of monoatomic li-
quids, such as argon, past fullerenes to obtain insight into the problem.
Finally we will extend the developed method to a liquid of immense im-
portance for every living organism, namely water.