Self-Assembly of Porous Structures From a Binary Mixture of Lobed Patchy Particles

Academic Article


  • We report simulation studies on the self-assembly of a binary mixture of snowman and dumbbell shaped lobed particles. Depending on the lobe size and temperature, different types of self-assembled structures (random aggregates, spherical aggregates, liquid droplets, amorphous wire-like structures, amorphous ring structures, crystalline structures) are observed. At lower temperatures, heterogeneous structures are formed for lobed particles of both shapes. At higher temperatures, homogeneous self-assembled structures are formed mainly by the dumbbell shaped particles, while the snowman shaped particles remain in a dissociated state. We also investigated the porosities of self-assembled structures. The pore diameters in self-assemblies increased with an increase in temperature for a given lobe size. The particles having smaller lobes produced structures with larger pores than the particles having larger lobes. We further investigated the effect of σ, a parameter in the surface-shifted Lennard-Jones potential, on the self-assembled morphologies and their porosities. The self-assembled structures formed at a higher σ value are found to produce larger pores than those at a lower σ.
  • Authors

  • Paul, Sanjib
  • Vashisth, Harish
  • Status

    Publication Date

  • October 19, 2021
  • Published In


  • Langevin dynamics
  • lobed particles
  • particle mixtures
  • porous structures
  • self-assembly
  • Digital Object Identifier (doi)


  • 9