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Synthesis and Characterization of Supramolecular Colloids
Published on: April 22, 2016
Theory of supramolecular co-polymerization in a two-component system
S Jabbari-Farouji1, Paul van der Schoot
1Theory of Polymer and Soft Matter Group, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands.
The Journal of Chemical Physics
|August 18, 2012
Summary
This study introduces a coarse-grained model for self-assembly, revealing how two distinct chemical species form quasi-linear polymers. Monomer distribution in assemblies deviates from initial concentrations, impacting polymer growth laws.
Area of Science:
- Supramolecular Chemistry
- Polymer Science
- Computational Modeling
Background:
- Understanding molecular or chemical polydispersity is crucial for predicting self-assembly behavior.
- Existing models often simplify systems to single-component or homogeneous mixtures.
- The influence of multiple, chemically distinct self-assembling species requires further investigation.
Purpose of the Study:
- To develop a coarse-grained model for the spontaneous formation of quasi-linear polymers from two self-assembling species.
- To investigate the role of chemical bidispersity and binding free energies in dictating assembly morphology.
- To analyze the resulting monomer distribution and deviations from standard polymer growth laws.
Main Methods:
- A two-component self-assembled Ising model was developed to simulate interactions between two distinct monomer types.
- Parameterization involved varying binding free energies to represent chemical bidispersity.
- Analysis focused on different ordering morphologies (random, blocky, alternating) and critical concentrations for polymerization.
Main Results:
- The model predicts diverse assembly morphologies (random, blocky, alternating) based on relative binding free energies.
- A critical concentration governs the transition to strong polymerization, dependent on the species concentration ratio.
- Monomer distribution within assemblies differs from initial concentrations, with preferential incorporation based on binding affinity and assembly length.
- Significant deviations from expected supramolecular polymer growth laws were observed, even with small amounts of a second, distinct component.
- Under specific conditions, phase separation into distinct supramolecular polymeric species occurs.
Conclusions:
- Chemical bidispersity significantly influences self-assembly, leading to complex polymer structures and altered growth dynamics.
- The developed model provides a framework for predicting self-assembly outcomes based on component properties and concentrations.
- Even minor chemical differences in co-assembling species can lead to substantial deviations in polymer formation and structure.
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