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Orientational phase behavior of polymer-grafted nanocubes
Brian Hyun-Jong Lee1, Gaurav Arya
1Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA. gaurav.arya@duke.edu.
Nanoscale
|August 17, 2019
Summary
Polymer-grafted nanocubes in thin films exhibit four stable orientations, not just edge-edge and face-face. Graft attachment positions influence edge overlap, enabling precise control over nanoparticle assembly for advanced materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanotechnology
Background:
- Surface functionalization of nanoparticles with polymers controls nanoparticle assembly orientation.
- Understanding nanocube assembly is crucial for applications like plasmonic nanocomposites.
Purpose of the Study:
- Investigate the orientational phase behavior of polymer-grafted nanocubes in thin films using in silico methods.
- Identify stable configurations and construct a comprehensive phase diagram for nanocube orientation.
Main Methods:
- Utilized Monte Carlo simulations to compute the interaction free-energy landscape of nanocubes.
- Developed analytical scaling expressions for free energies of identified configurations.
- Constructed a multidimensional phase diagram based on system parameters.
Main Results:
- Identified four stable phases: edge-edge, face-face, and two novel partially overlapped slanted and parallel faces.
- Discovered that edge-edge configuration involves partly overlapping edges, dependent on graft attachment.
- Phase diagram morphology arises from interplay between polymer- and surface-mediated interactions.
Conclusions:
- Provides a framework for predicting and engineering interparticle configurations through parameter tuning.
- Offers insights into controlling nanoparticle orientation for applications in plasmonic nanocomposites.
- Demonstrates the significant role of graft attachment positions in determining stable nanocube assemblies.
