Doros N. Theodorou
Abstract
Molecular-based
approaches for understanding and tailoring structure-property-processing
relations in materials, based on the fundamental principles of quantum and
statistical mechanics, have gained ground in academic research and industrial
practice. They have been greatly aided by an unprecedented growth in
computer power, but also by new, efficient theoretical and computational
methods and algorithms. The broad spectra of length and time scales
governing structure and dynamics in real-life materials have demanded the
advancement of multiscale modeling strategies, involving several levels of
representation, to bridge atomistic constitution and interactions with
macroscopic properties.
In
this talk we will discuss three examples of molecular modeling of
structure-property relations in polymeric materials: (a) prediction of linear
and nonlinear rheological properties of polymer melts through hybrid
particle-field mesoscopic simulations employing slip-springs to represent
entanglements and parameterized on the basis of atomistic calculations; (b)
tracking structural relaxation in polymer glasses as a sequence of elementary
transitions between basins on their energy hypersurface, with transition rate
constants computed from atomistic infrequent-event analysis; (c) quantifying
the conditions for local interfacial failure in epoxy/graphene interfaces
through stress-controlled nonequilibrium molecular dynamics simulations.
Bio Sketch
Doros Theodorou (orcid 0000-0002-4763-9739)
is Professor of Chemical
Engineering at the National Technical University of Athens, Greece
(NTUA). He holds a Diploma from NTUA (1982), and M.S. (1983) and Ph.D.
(1985) degrees from MIT. He has served as professor at the Universities
of California, Berkeley (1986-1995) and Patras (1991-2002) and associated
faculty at the Lawrence Berkeley Laboratory, FORTH/ICE-HT in Patras and NCSR
“Demokritos” in Athens.
His
research focuses on the development of new computational techniques for
understanding and predicting properties of materials based on their chemical
constitution, with emphasis on polymers, amphiphiles, and nanoporous
materials. Elected to the U.S. National Academy of Engineering (2015), he
received the John M. Prausnitz AIChE Institute Lecture Award (2016), the European Materials Medal (2017), the DSM Life Time
Achievement Award in Materials Sciences (2018) and the Guggenheim Medal of the
IChemE (2018). He represented Greece to the mobility of researchers program of
the EU (1995-2004), has served on the
National Council of Research and Technology of Greece (2010-2013, 2020-), and is a
Panel member of the European Research Council (2015-).