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Modeling Lower Critical Solution Temperature Behavior of Associating Dendrimers Using Density Functional Theory
Yuchong Zhang1, Walter G Chapman1
1Department of Chemical and Biomolecular Engineering , Rice University , 6100 Main Street , Houston , Texas 77005 , United States.
Langmuir : the ACS Journal of Surfaces and Colloids
|July 24, 2019
Summary
Associating dendrimers exhibit lower critical solution temperature (LCST) behavior due to temperature-dependent conformational changes. This phenomenon is influenced by dendrimer generation, solvent size, and solvent-dendrimer interactions.
Area of Science:
- Polymer Chemistry
- Physical Chemistry
- Computational Chemistry
Background:
- Dendrimers are branched macromolecules with unique properties.
- Associating dendrimers can interact with solvents through specific binding sites.
- Understanding their phase behavior is crucial for material science applications.
Purpose of the Study:
- To investigate the phase behavior of associating dendrimers in explicit solvents.
- To explore the influence of association and solvent interactions on dendrimer conformation.
- To elucidate the molecular mechanisms behind lower critical solution temperature (LCST) behavior.
Main Methods:
- Classical density functional theory (DFT) was employed.
- Explicit solvent models were used to simulate the system.
- Phase behavior and conformational changes were analyzed.
Main Results:
- Dendrimer association enables solvent uptake even with unfavorable Lennard-Jones interactions.
- Dendrimer conformation transitions between dense-core and dense-shell structures.
- A lower critical solution temperature (LCST) behavior was observed, dependent on temperature and dendrimer generation.
- LCST is affected by dendrimer size, solvent size, and solvent-dendrimer association strength.
Conclusions:
- The interplay of association and Lennard-Jones forces drives LCST behavior in dendrimers.
- Dendrimer generation significantly impacts LCST, with a maximum observed at G4.
- Increasing solvent chain length or solvent self-association reduces the LCST.
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