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

Frontiers in Physics

Harish Vashisth¹  Sanjib Paul² 

[1] Department of Chemical Engineering, University of New Hampshire, Durham, NH, United States;Department of Chemistry, New York University, New York, NY, United States;

关键词: lobed particles;    self-assembly;    porous structures;    particle mixtures;    Langevin dynamics;   

DOI  :  10.3389/fphy.2021.767623

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown