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Computer simulation study on the self-assembly of tethered nanoparticles with tunable shapes
Sheng-Fang Lu1, Bing-Yu Li1, Yan-Chun Li1
1State Key Laboratory of Supramolecular Structure and Materials, Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University Changchun 130023 China liyanchun@jlu.edu.cn.
RSC Advances
|May 6, 2022
Summary
Tethered nanoparticle shape and polymer chains influence self-assembly. Simulations reveal diverse structures like micelles and columns, driven by particle shape and grafting density.
Area of Science:
- Materials Science
- Soft Matter Physics
- Computational Chemistry
Background:
- Tethered nanoparticles (TNPs) are versatile building blocks for advanced materials.
- Understanding their self-assembly behavior is crucial for designing novel nanostructures.
Purpose of the Study:
- To investigate the self-assembly of tethered nanoparticles (TNPs) in dilute solutions.
- To explore the impact of nanoparticle shape, tethered chain length, and grafting density on self-assembly structures.
Main Methods:
- Utilized dissipative particle dynamics (DPD) simulations.
- Developed a tunable TNP model, transitioning from rigid cubes to soft spheres.
Main Results:
- Observed diverse self-assembled structures: spherical micelles, pearl-necklace, cubic columnar, handshake, core-shell-corona, and four-patch micelles.
- Demonstrated that nanoparticle shape transformation (cube to sphere) occurs with increased grafting density due to steric repulsion.
- Showcased a transition in packing modes from rectangular (cubes) to hexagonal (spheres) on micelle surfaces.
Conclusions:
- Nanoparticle shape, tether length, and grafting density are key factors governing TNP self-assembly.
- Hydrophilic modification of nanocube surfaces promotes the formation of smaller micelles.
- The study provides insights into controlling complex nanostructure formation through simulation.
