Project title:  Reduced order modeling of polyolefin tacticity for
morphology control

 

This postdoctoral position is with Professor Martha Grover Gallivan and
Professor Pete Ludovice at the School of Chemical & Biomolecular
Engineering at Georgia Tech.  The ideal candidate for this position will
have a research background in process systems engineering or molecular
modeling.  Some knowledge of polymer chemistry or polymer physics is
also desirable.  The position is for one year with the possibility of
extension, and the start date could be as early as January 1, 2009.  For
applicants attending the AIChE Annual Conference, applications received
before the meeting will be considered for interviews at the meeting.
Funding for this project is provided by the American Chemical Society
Petroleum Research Fund.

 

Project description

Crystallization of polyolefins depends strongly on tacticity, or
arrangement of atoms along the polymer backbone. Qualitatively, it is
understood that when atoms switch sides, the greater disorder reduces
crystallization. Molecular dynamics (MD) simulations could quantify this
relationship, except it is not computationally feasible to equilibrate
sufficiently large systems. Coarse-grained bead-spring models have been
proposed to reduce the computation, but in polyolefins like
polyvinylchloride and polystyrene, averaging over the smallest
length-scales has failed to produce useful models due to the importance
of tacticity on crystallization.

 

There are two scientific objectives in this project.  First, polyolefin
coarse-graining will be formulated in the language of coordinate
transformations and model reduction, to assess the applicability in MD.
Model reduction tools will also be modified and extended as required by
the mathematical structure of the MD simulations. The second objective
is to quantify the dominant dynamics in polyolefin crystallization-these
design principles can then be used to develop and select catalysts to
produce polyolefins with desired tacticity.

 

The polymer physics community has articulated the need for more
systematic tools for coarse graining.  This research will provide new
tools to bridge the length-scales from molecular detail to macroscopic
properties. The model reduction approach should enable improved
understanding, design, and control of polyolefin processing.

 

Please contact Professor Grover ([log in to unmask]
<mailto:[log in to unmask]> ) or Professor Ludovice
([log in to unmask] <mailto:[log in to unmask]> )
for more information.

 

 

 

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Martha Grover (formerly Gallivan)

Assistant Professor

Chemical & Biomolecular Engineering

Georgia Institute of Technology

(404) 894-2878

[log in to unmask]

www.chbe.gatech.edu/grover