pps proceeding - Abstract Preview
pps proceeding
Symposium: S04 - Modeling and Simulation
Oral Presentation
 
 

Development of a Coarse Graining Platform to Examine Flow Induced Crystallization

Rosch Thomas William (1)*, Phelan Frederick (1)

(1) NIST - Maryland - USA

A successful multiscale modeling approach to calculate macroscopic properties of novel materials requires use of progressive coarse-graining (CG), where features starting at the quantum and molecular scales are faithfully captured in higher levels up to the continuum. In contrast to all-atom computational techniques, the United States materials modeling infrastructure does not possess a coherent framework to perform coarse-grained simulations in a streamlined and efficient manner necessary to meet the goals of the Materials Genome Initiative (MGI). This capability is particularly imperative in the design and use of polymeric materials, whose high molecular weight and length scale greatly hinder the ability to perform atomistic simulations on realistic time and length scales of industrial interest. We, therefore, designed an automated and self-consistent platform to CG polymeric materials to arbitrary levels of resolution for calculation of thermodynamic, rheological and mechanical properties. The platform is based on established CG techniques, and was verified through computation of material properties of the well-known polymer polyethylene, for which there is a large literature of experimental and computational results. We finally discuss the application of the platform to examine flow induced crystallization.