(556a) Invited Talk: Molecular Simulation of "Real World" Polymer Systems | AIChE

(556a) Invited Talk: Molecular Simulation of "Real World" Polymer Systems


Greenfield, M. L. - Presenter, University of Rhode Island

Molecular simulations intrinsically focus on idealized systems in which the size and chemistry of every molecule is well defined.  "Real world" polymers differ from such "textbook" polymers through the presence of additives, fillers, flame retardants, chemically distinct end groups, and so on.  Yet how can such effects be incorporated into a molecular simulation framework?  Our group has conducted simulations that attempt to quantify aspects of these real world effects within well-defined molecular models.  Recent rotational isomeric state calculations have focused on elastomer configurations and on how the population of conformers changes as a function of shape.  We are currently extending this to quantify effects of fillers.  In molecular dynamics simulations, we have quantified how a small molecule additive can affect local chain dynamics, altering relaxation rates in its immediate environment.  This was quantified as a function of vector distance from the additive.  Approaches towards modeling flame retardants present at high concentrations may also be described.