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Tuning Interaction Parameters of Thermoplastic Polyurethanes in a Binary Solvent To Achieve Precise Control over
Senem Avaz Seven1,2, Oguzhan Oguz3, Yusuf Ziya Menceloglu1,2,4
1Sabanci University , Faculty of Engineering and Natural Sciences , 34956 , Istanbul , Turkey.
Journal of Chemical Information and Modeling
|February 23, 2019
Summary
Researchers developed a computational method to select thermoplastic polyurethane (TPU) building blocks and solvents. This approach precisely controls microphase separation and mixing for tailored material properties.
Area of Science:
- Polymer Science
- Materials Science
- Computational Chemistry
Background:
- Thermoplastic polyurethanes (TPUs) utilize diverse building blocks but are limited by solvent systems.
- Controlling microphase separation/mixing is crucial for TPU structure and properties.
Purpose of the Study:
- To present a computationally efficient method for selecting TPU building blocks and solvents.
- To achieve precise control over microphase separation/mixing in TPUs.
Main Methods:
- Clustering eight common TPU soft segments based on interactions with THF/DMF solvent mixtures.
- Performing dissipative particle dynamics simulations across various solvent ratios.
- Utilizing Flory-Huggins interaction parameters for selection criteria.
Main Results:
- Demonstrated the emergence of unique channel-like structures within specific parameter ranges.
- Identified critical interactions governing microphase separated versus mixed structures.
- Validated findings with thermodynamic arguments.
Conclusions:
- The developed approach enables rational design of TPUs with predictable morphologies.
- Facilitates the creation of novel TPUs with tailored conformational characteristics and advanced properties.
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