Details
| Original language | English |
|---|---|
| Pages (from-to) | 83-99 |
| Number of pages | 17 |
| Journal | Computational materials science |
| Volume | 106 |
| Publication status | Published - 16 May 2015 |
Abstract
Rubber materials are characterized by a variety of inelasticities such as softening behavior, hysteresis loops and permanent set. In order to calculate the inelastic material behavior, constitutive models, that describe rubber as a homogeneous continuum, have to make use of damping or friction elements. On the nanoscale, there is no need to adopt such rheological models. Inelastic material behavior can be explained and simulated by a continuous rearrangement of bonds, in particular, the van der Waals interactions, and by the polymer chains transitioning between cis and trans equilibrium torsion angles. The discrete molecular dynamics simulations presented in this paper are performed in an explicit FEM environment using nonlinear but elastic force field potentials. From a structural mechanics point of view, topological changes of the polymer network can be interpreted as a sequence of local material instability problems due to negative tangential bond stiffnesses. In order to obtain representative results within reasonable computational time, the model is optimized with respect to the number of atoms and the loading velocity. It is shown that by increasing the model size, the stress-strain curves become independent of both the atoms initial state and the strain amplitudes.
Keywords
- Force fields, Hysteresis loops, Mullins effect, Nonlinear potentials, Permanent set, Rubber inelasticity
ASJC Scopus subject areas
- Computer Science(all)
- General Computer Science
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
- Engineering(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- General Physics and Astronomy
- Mathematics(all)
- Computational Mathematics
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In: Computational materials science, Vol. 106, 16.05.2015, p. 83-99.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - An elastic molecular model for rubber inelasticity
AU - Nasdala, Lutz
AU - Kempe, Andreas
AU - Rolfes, Raimund
N1 - Funding information: The authors acknowledge funding by the German Research Foundation (DFG) within the Research Unit FOR 2021 “Nanotechnology in Polymer Composites” as well as the International Research Training Group 1627 “Virtual Materials and their Validation”. This work was also supported by the RRZN compute cluster, which is funded by the Leibniz Universität Hannover, the Lower Saxony Ministry of Science and Culture (MWK) and the German Research Association (DFG). The authors express their gratitude for this financial support.
PY - 2015/5/16
Y1 - 2015/5/16
N2 - Rubber materials are characterized by a variety of inelasticities such as softening behavior, hysteresis loops and permanent set. In order to calculate the inelastic material behavior, constitutive models, that describe rubber as a homogeneous continuum, have to make use of damping or friction elements. On the nanoscale, there is no need to adopt such rheological models. Inelastic material behavior can be explained and simulated by a continuous rearrangement of bonds, in particular, the van der Waals interactions, and by the polymer chains transitioning between cis and trans equilibrium torsion angles. The discrete molecular dynamics simulations presented in this paper are performed in an explicit FEM environment using nonlinear but elastic force field potentials. From a structural mechanics point of view, topological changes of the polymer network can be interpreted as a sequence of local material instability problems due to negative tangential bond stiffnesses. In order to obtain representative results within reasonable computational time, the model is optimized with respect to the number of atoms and the loading velocity. It is shown that by increasing the model size, the stress-strain curves become independent of both the atoms initial state and the strain amplitudes.
AB - Rubber materials are characterized by a variety of inelasticities such as softening behavior, hysteresis loops and permanent set. In order to calculate the inelastic material behavior, constitutive models, that describe rubber as a homogeneous continuum, have to make use of damping or friction elements. On the nanoscale, there is no need to adopt such rheological models. Inelastic material behavior can be explained and simulated by a continuous rearrangement of bonds, in particular, the van der Waals interactions, and by the polymer chains transitioning between cis and trans equilibrium torsion angles. The discrete molecular dynamics simulations presented in this paper are performed in an explicit FEM environment using nonlinear but elastic force field potentials. From a structural mechanics point of view, topological changes of the polymer network can be interpreted as a sequence of local material instability problems due to negative tangential bond stiffnesses. In order to obtain representative results within reasonable computational time, the model is optimized with respect to the number of atoms and the loading velocity. It is shown that by increasing the model size, the stress-strain curves become independent of both the atoms initial state and the strain amplitudes.
KW - Force fields
KW - Hysteresis loops
KW - Mullins effect
KW - Nonlinear potentials
KW - Permanent set
KW - Rubber inelasticity
UR - http://www.scopus.com/inward/record.url?scp=84929377886&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2015.04.036
DO - 10.1016/j.commatsci.2015.04.036
M3 - Article
AN - SCOPUS:84929377886
VL - 106
SP - 83
EP - 99
JO - Computational materials science
JF - Computational materials science
SN - 0927-0256
ER -