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Finite size effects in tightly meshed polymer networks
Reinhard Hentschke1, Enno Oyen
1Fachbereich C and Institut für Materialwissenschaften, Bergische Universität, D-42097 Wuppertal, Germany. hentschk@uni-wuppertal.de
The Journal of Chemical Physics
|April 20, 2005
Summary
Molecular dynamics simulations reveal network density variations in meshed models are primarily due to elasticity. A self-consistent-field theory accurately predicts this finite size scaling behavior across thermodynamic conditions.
Area of Science:
- Computational physics and materials science.
- Focuses on polymer physics and network behavior.
Background:
- Molecular dynamics simulations of regular, tightly meshed model networks show system size-dependent density variations.
- Understanding these variations is crucial for predicting material properties at different scales.
Purpose of the Study:
- To investigate the primary cause of network density variations observed in simulations.
- To develop a theoretical framework explaining the observed finite size scaling behavior.
Main Methods:
- Utilized molecular dynamics computer simulations on regular, tightly meshed model networks.
- Employed a theoretical approach based on the self-consistent-field (SCF) method.
Main Results:
- Demonstrated that network elasticity is the main driver of density variations with system size.
- Derived a theoretical expression for finite size scaling that aligns well with simulation data.
- Validated the theoretical model across a broad spectrum of thermodynamic conditions.
Conclusions:
- Network elasticity fundamentally governs the system size dependence of density in these model networks.
- The SCF-based theoretical expression provides a robust tool for predicting network behavior and finite size effects.