Tuning Interaction Parameters of Thermoplastic Polyurethanes in a Binary Solvent To Achieve Precise Control over Microphase Separation

Journal of Chemical Information and Modeling
Senem Avaz SevenCanan Atilgan

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 ...Continue Reading

References

Feb 23, 2010·The Journal of Chemical Physics·S Cheluvaraja, P Ortoleva
Oct 27, 2012·Journal of Colloid and Interface Science·Biswajit SarkarPaschalis Alexandridis
Sep 24, 2013·Physical Chemistry Chemical Physics : PCCP·Elif Ozden-YenigunCanan Atilgan
Jan 1, 1997·Journal of Research of the National Institute of Standards and Technology·Ian M Hodge

❮ Previous
Next ❯

Citations

Apr 22, 2020·Molecular Pharmaceutics·Yun Hao FengXin Dong Guo
May 28, 2019·Journal of Chemical Information and Modeling·Habibah A WahabZoe Cournia

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Physical Review Letters
A ChakrabartiJ D Gunton
Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
P V Coveney, K E Novik
Physical Chemistry Chemical Physics : PCCP
Elif Ozden-YenigunCanan Atilgan
Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
C D SfatosE I Shakhnovich
© 2022 Meta ULC. All rights reserved