Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G23: Nonequilibrium Structures and Dynamics of Polymeric Materials II
11:30 AM–2:30 PM,
Tuesday, March 7, 2023
Room: Room 215
Sponsoring
Unit:
DPOLY
Chair: Tad Koga, Stony Brook University
Abstract: G23.00008 : A meso-scale simulation method for polymers
1:18 PM–1:30 PM
Presenter:
J. Galen Wang
(Lawrence Berkeley National Laboratory)
Authors:
J. Galen Wang
(Lawrence Berkeley National Laboratory)
Daniel R Ladiges
(Lawrence Berkeley National Laboratory)
Andy Nonaka
(Lawrence Berkeley National Laboratory)
John B Bell
(Lawrence Berkeley National Laboratory)
Alejandro L Garcia
(San Jose State University)
Polymers are important and are widely used in many industrial and scientific applications. Their versatility stems from complex constituents and structures that exhibit multiple length and time scales, thus computer simulations serve as a powerful tool to understand polymers. Molecular Dynamics is among the most popular computational methods in this field. However, explicitly resolving solvent molecules is computationally expensive, making it challenging to scale the problem size to real applications, while implicit-solvent representations do not yet model full hydrodynamics. On the other hand, Brownian Dynamics can faithfully capture hydrodynamic interactions using Green’s functions, but with a tradeoff of having to invert a dense mobility matrix. We have recently developed a meso-scale fluid model, the Discrete-Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm, and in this work, we extend it to simulate polymeric systems. In DISCOS, the solvent is modeled using fluctuating hydrodynamics, and polymers are simulated via spring-bead model by the immersed boundary method. We validate DISCOS by first simulating a single-chain polymer and comparing to Rouse and Zimm model, and then generalize to multi-chain systems such as membranes.
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700