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Controlling morphology in hybrid isotropic/patchy particle assemblies.

Srinivas Mushnoori1, Jack A Logan2, Alexei V Tkachenko3

  • 1Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA.

The Journal of Chemical Physics
|January 16, 2022
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Summary
This summary is machine-generated.

This study explores self-assembly in designer particles (patchy particles) and isotropic particles. We found distinct structures emerge based on particle shape and size, including crystalline and amorphous phases.

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Area of Science:

  • Materials Science
  • Chemical Physics
  • Computational Chemistry

Background:

  • Self-assembly is crucial for designing novel materials.
  • Patchy particles offer tunable building blocks for complex structures.
  • Understanding particle interactions is key to controlling self-assembly outcomes.

Purpose of the Study:

  • To investigate self-assembly in a hybrid system of isotropic particles (IPs) and two types of designer patchy particles (PPs): Octahedral PPs (Oh-PPs) and Square PPs (Sq-PPs).
  • To characterize the resultant structures using local correlations in cubatic ordering and symmetry-specific bond orientation order parameters (SymBOPs).
  • To explore the influence of the PP/IP size ratio on emergent morphologies.

Main Methods:

  • Brownian dynamics simulations were employed to model the self-assembly process.
  • Simulated annealing was used to facilitate structure formation.
  • Characterization involved analyzing cubatic ordering and developing symmetry-specific bond orientation order parameters (SymBOPs).

Main Results:

  • A sharp crossover between distinct morphologies was observed by varying the PP/IP size ratio for both Oh-PPs and Sq-PPs.
  • High symmetry phases (NaCl crystal for Oh-PPs, square lattice for Sq-PPs) formed at larger size ratios.
  • Smaller size ratios yielded different morphologies, including compact amorphous structures with face-to-face PP orientation, featuring identifiable coherent clusters.

Conclusions:

  • The PP/IP size ratio is a critical factor determining self-assembly outcomes in this hybrid system.
  • Novel characterization methods (SymBOPs) enable the identification of ordered clusters even in amorphous phases.
  • This work provides insights into designing and controlling self-assembly for targeted material properties.