Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session F43: Advancing Polymer Physics by Integrating Simulation and Theory I: Dynamics and Coarse-Graining
11:15 AM–2:15 PM,
Tuesday, March 6, 2018
LACC Room: 503
Sponsoring Units: DPOLY DCOMP
Chair: Arthi Jayaraman, Univ of Delaware
Abstract: F43.00013 : Towards a Computational Workflow for Polymer Melts Based on the Integral Equation Coarse-Graining Method*
2:03 PM–2:15 PM
(Chemistry & Biochemistry and Institute of Theoretical Science, Univ of Oregon)
Atomistic simulations are not close to representing common long chain polymer melts despite access to massively parallel supercomputers. Therefore, multiscale modeling, which combines the atomistic and coarse-grained (CG) methods, are required to study local and global properties of polymer melts. The Integral Equation Coarse-Graining (IECG) method is a promising CG approach that is based on the liquid state theory principles and represents each polymer as one or more blobs. The IECG method affords analytical solutions in the limit of high-density liquids of large macromolecules, where CG is most needed. In this work, we present the factors that determine the computational efficiency of the IECG method and the scalability of the related simulations for various levels of CG. Finally, the implications are discussed for a multiscale workflow that is accompanied with techniques for mapping back and forth between the atomistic and CG descriptions.
*This work was supported by the National Science Foundation Grant No. CHE-1362500. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1053575.
Editorial Office 1 Research Road, Ridge, NY 11961-2701 (631) 591-4000
Office of Public Affairs 529 14th St NW, Suite 1050, Washington, D.C. 20045-2001 (202) 662-8700