  We investigate the self-assembly of amphiphilic nanocubes under rest and
shear using molecular dynamics (MD) simulations and kinetic Monte Carlo (KMC)
calculations. These particles combine both interaction and shape anisotropy,
making them valuable models for studying folded proteins and DNA-functionalized
nanoparticles. The nanocubes can self-assemble into various finite-sized
aggregates ranging from rods to self-avoiding random walks, depending on the
number and placement of the hydrophobic faces. Our study focuses on suspensions
containing multi- and one-patch cubes, with their ratio systematically varied.
When the binding energy is comparable to the thermal energy, the aggregates
consist of only few cubes that spontaneously associate/dissociate. However,
highly stable aggregates emerge when the binding energy exceeds the thermal
energy. Generally, the mean aggregation number of the self-assembled clusters
increases with the number of hydrophobic faces and decreases with the fraction
of one-patch cubes. In sheared suspensions, the more frequent collisions
between nanocube clusters lead to faster aggregation dynamics but also to
smaller terminal steady-state mean cluster sizes. The MD and KMC simulations
are in excellent agreement, and the analysis of the rate kernels enables the
identification of the primary mechanisms responsible for the (shear-induced)
cluster growth and breakup.
