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