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Synthesis of Monodisperse Cylindrical Nanoparticles via Crystallization-driven Self-assembly of Biodegradable Block Copolymers
Published on: June 20, 2019
Coarse-grained molecular dynamics study of block copolymer/nanoparticle composites under elongational flow
1School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA.
The Journal of Chemical Physics
|December 9, 2009
Summary
Elongational flow controls nanoparticle dispersion in block copolymers, influencing their self-assembly and morphology transitions. This study explores how nanoparticle interactions affect these flow-induced changes.
Area of Science:
- Materials Science
- Polymer Science
- Computational Chemistry
Background:
- Diblock copolymers self-assemble into ordered morphologies.
- Nanoparticles (NPs) can modify copolymer properties and self-assembly.
- Understanding flow effects on copolymer/NP systems is crucial for material design.
Purpose of the Study:
- Investigate how elongational flow influences NP dispersion in diblock copolymers.
- Determine how NPs affect copolymer rheology and flow-induced morphology transitions.
- Analyze the role of NP selectivity and interactions in flow-induced self-assembly.
Main Methods:
- Coarse-grained nonequilibrium molecular dynamics simulations.
- Modeling of symmetric diblock copolymer/nanoparticle systems.
- Implementation of periodic boundary conditions for unrestricted simulation times.
Main Results:
- Elongational flow broadens NP concentration peaks, controllable via elongation rate.
- Selective and nonselective NPs exhibit distinct distribution behaviors under flow.
- NP-NP and NP-polymer interactions significantly influence flow-induced morphology transitions.
Conclusions:
- Elongational flow is a key parameter for controlling nanocomposite self-assembly.
- Nanoparticle interactions critically affect the rheology and morphology of block copolymers under flow.
- Flow-induced transitions from lamellar to disordered morphologies are tunable by NP characteristics.
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