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Influence of the Coordination of

Cross-links on the Mechanical


Behavior of Polymeric Structures

Huzaifa Shabbir & M A Hartmann

Computational Physics Group

Faculty of Physics, University of Vienna

OePG Conference 2016


Introduction
Reversible Cross-linking

Occurrence
Bone, Silk, Wood & Mussel Bysuss

Attributes
Self Healing (reversible)
Hidden Length Unraveling

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Coordination of Cross-links

Fe-DOPA Complex Self Assembled Networks

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Model

Covalent Reversible
Polymer:
Interaction: Cross-links:
Coarse Grained
Bead Spring Bond
Initialize Sticky
Model Stretching Sites

Excluded Bond Bending


Energetics by
Volume Contribution REBO Potential
Interaction [1]
[1] J. Tersof, Phys Review
37 12 (1988)

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Mechanical Assessment
Force-Extension Computation using Monte-Carlo Simulation

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First Tests
System Size: 09 Beads
Thermal Energy: 0.025 eV

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Results
System Size: 50 Beads
Thermal Energy: 0.025 eV

Cross-links Spatially Introduced in Ordered Fashion

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Outlook

System: Parameters: Methods:

Backbone rigidity
Chain Bundles Monte Carlo
[1] Cross-link Density Molecular
Random Dynamics
Networks
Grafting Density

Cross-links Spatial
Distribution

[1] Soran et al, Soft Matter 12 2047 (2016)

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Acknowledgements:
Prof. Dr. Christoph Dellago
Austrian Science Fund (FWF)
Vienna Scientific Cluster (VSC)

Question??

Thank You for Your


Attention

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