Hybrid Multiscale Method for Polymer Melts : Analysis and Simulations
(2026) In ZAMM Zeitschrift fur Angewandte Mathematik und Mechanik 106(5).- Abstract
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving–Kirkwood formula to determine an averaged stress tensor for a macroscopic model. For the latter, we choose a Cahn–Hilliard–Navier–Stokes system with dynamic and no-slip boundary conditions. We present numerical simulations of the macroscopic flow that are based on a finite element method. In particular, we present detailed proofs of the solvability and the energy stability of our numerical scheme. Phase segregation under flow between flexible and semiflexible rings, as observed in the microscopic simulations, can be... (More)
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving–Kirkwood formula to determine an averaged stress tensor for a macroscopic model. For the latter, we choose a Cahn–Hilliard–Navier–Stokes system with dynamic and no-slip boundary conditions. We present numerical simulations of the macroscopic flow that are based on a finite element method. In particular, we present detailed proofs of the solvability and the energy stability of our numerical scheme. Phase segregation under flow between flexible and semiflexible rings, as observed in the microscopic simulations, can be replicated in the macroscopic model by introducing effective attractive forces.
(Less)
- author
- Datta, Ranajay LU ; Lukáčová-Medviďová, Mária ; Schömer, Andreas and Virnau, Peter
- organization
- publishing date
- 2026-05
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Cahn–Hilliard equation, dense polymer melts, energy-stable numerical scheme, finite element methods, molecular dynamics, multiscale modelling, Navier–Stokes equations
- in
- ZAMM Zeitschrift fur Angewandte Mathematik und Mechanik
- volume
- 106
- issue
- 5
- article number
- e70438
- publisher
- Wiley-VCH Verlag
- external identifiers
-
- scopus:105039670789
- ISSN
- 0044-2267
- DOI
- 10.1002/zamm.70438
- language
- English
- LU publication?
- yes
- id
- 6273daee-7008-4ab2-97da-10bae633297e
- date added to LUP
- 2026-08-28 15:02:09
- date last changed
- 2026-08-28 15:03:05
@article{6273daee-7008-4ab2-97da-10bae633297e,
abstract = {{<p>We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving–Kirkwood formula to determine an averaged stress tensor for a macroscopic model. For the latter, we choose a Cahn–Hilliard–Navier–Stokes system with dynamic and no-slip boundary conditions. We present numerical simulations of the macroscopic flow that are based on a finite element method. In particular, we present detailed proofs of the solvability and the energy stability of our numerical scheme. Phase segregation under flow between flexible and semiflexible rings, as observed in the microscopic simulations, can be replicated in the macroscopic model by introducing effective attractive forces.</p>}},
author = {{Datta, Ranajay and Lukáčová-Medviďová, Mária and Schömer, Andreas and Virnau, Peter}},
issn = {{0044-2267}},
keywords = {{Cahn–Hilliard equation; dense polymer melts; energy-stable numerical scheme; finite element methods; molecular dynamics; multiscale modelling; Navier–Stokes equations}},
language = {{eng}},
number = {{5}},
publisher = {{Wiley-VCH Verlag}},
series = {{ZAMM Zeitschrift fur Angewandte Mathematik und Mechanik}},
title = {{Hybrid Multiscale Method for Polymer Melts : Analysis and Simulations}},
url = {{http://dx.doi.org/10.1002/zamm.70438}},
doi = {{10.1002/zamm.70438}},
volume = {{106}},
year = {{2026}},
}