Design of Functionalized Lobed Particles for Porous Self-Assemblies

Academic Article


  • AbstractColloidal particles fabricated with anisotropic interactions have emerged as building blocks for designing materials with various nanotechnological applications. We used coarse-grained Langevin dynamics simulations to probe the morphologies of self-assembled structures formed by lobed particles decorated with functional groups. We tuned the interactions between the functional groups to investigate their effect on the porosity of self-assembled structures formed by lobed particles with different shapes (snowman, dumbbell, trigonal planar, tetrahedral, square planar, trigonal bipyramidal, and octahedral) at different temperatures. The dumbbell, trigonal planar, and square planar shaped particles, with planar geometries, form self-assembled structures including elongated chains, honeycomb sheets, and square sheets, respectively. The particles with non-planar geometries (tetrahedral, trigonal bipyramidal, and octahedral) self-assemble into random aggregate morphologies. The structures formed by trigonal bipyramidal and octahedral particles exhibit smaller and homogeneous pores compared to the structures formed by trigonal planar and square planar particles. The porosity in self-assembled structures is substantially enhanced by the functionalization of particles.
  • Authors

  • Gorai, Biswajit
  • Rocha, Brunno C
  • Vashisth, Harish
  • Status

    Publication Date

  • August 2021
  • Has Subject Area

    Published In

  • Journal of Metals  Journal
  • Digital Object Identifier (doi)

    Start Page

  • 2413
  • End Page

  • 2422
  • Volume

  • 73
  • Issue

  • 8