Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Washington Univ., St. Louis, MO (United States). Dept. of Mechanical Engineering and Materials Science; Clemson Univ., SC (United States). Dept. of Chemistry
- Clemson Univ., SC (United States). Dept. of Chemistry
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. In this paper, we probe the degree of coarse graining required to simultaneously retain significant atomistic details and access large length and time scales. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using linear polyethylene as a model system, we probe how the coarse-graining scale affects the measured dynamics. Iterative Boltzmann inversion is used to derive coarse-grained potentials with 2–6 methylene groups per coarse-grained bead from a fully atomistic melt simulation. We show that atomistic detail is critical to capturing large-scale dynamics. Finally, using these models we simulate polyethylene melts for times over 500 μs to study the viscoelastic properties of well-entangled polymer melts.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- Washington Univ., St. Louis, MO (United States); Clemson Univ., SC (United States)
- DOE Contract Number:
- AC04-94AL85000; AC02-05CH11231
- OSTI ID:
- 1339263
- Report Number(s):
- SAND2016--1917J; 619688
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 5 Vol. 116; ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
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