Tuning interaction parameters of thermoplastic polyurethanes in a binary solvent to achieve precise control over microphase separation

Seven, Merve Senem and Oğuz, Oğuzhan and Menceloğlu, Yusuf Z. and Atılgan, Canan (2019) Tuning interaction parameters of thermoplastic polyurethanes in a binary solvent to achieve precise control over microphase separation. Journal of Chemical Information and Modeling (SI), 59 (5). pp. 1946-1956. ISSN 1549-9596 (Print) 1549-960X (Online)

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Abstract

Thermoplastic polyurethanes (TPUs) are designed using a large variety of basic building blocks but are only synthesized in a limited number of solvent systems. Understanding the behavior of the copolymers in a selected solvent system is of particular interest to tune the intricate balance of microphase separation/mixing, which is the key mechanism behind the structure formation in TPUs. Here, we present a computationally efficient approach for selecting TPU building blocks and solvents based on their Flory–Huggins interaction parameters for a precise control over the microphase separation/mixing. We first cluster eight soft segments (PEO, PPO, PTMO, PBA, PCL, PDMS, PIB, or PEB) used frequently in TPUs into three categories according to the strength of their interactions with the binary solvent THF/DMF. We then perform a comprehensive set of dissipative particle dynamics simulations of the TPUs in a range of solvent ratios. This enables us to demonstrate the emergence of the unusual channel-like structures in a narrow range of parameters and to determine the critical interactions operative for obtaining either microphase separated or mixed structures. The findings are supported by thermodynamic arguments. The approach developed here is useful for designing novel TPUs with well-defined conformational characteristics, controlled morphologies, and advanced functional properties.
Item Type: Article
Divisions: Integrated Manufacturing Technologies Research and Application Center
Faculty of Engineering and Natural Sciences > Academic programs > Materials Science & Eng.
Faculty of Engineering and Natural Sciences
Depositing User: Merve Senem Seven
Date Deposited: 27 Aug 2019 15:07
Last Modified: 31 Jul 2023 13:40
URI: https://research.sabanciuniv.edu/id/eprint/37226

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