Asymmetric assembly of Lennard-Jones Janus dimers

Self-assembly of Janus (or `patchy') particles is dependent on the precise interaction between neighbouring particles. Here, orientations two amphiphilic spheres within a dimer in an explicit fluid are studied with high geometric resolution. Molecular dynamics simulations and first-principles energy calculations used hard- soft-sphere Lennard-Jones potentials, temperature hydrophobicity varied. The most probable centre-centre-pole angles range 40{\deg} to 55{\deg}, pole-to-pole alignment not observed due orientational entropy. Angles near 90{\deg} energetically unfavoured solvent exclusion, we unexpectedly found that relative azimuthal angle affected by ordering.