Crowding effect on the alignment of rod molecules confined in a spherical cavity

We conduct Monte Carlo simulation for a simple model to elucidate alignments of multiple rigid rods confined within a rigid spherical cavity under crowding. For rods shorter than the cavity's radius, depletion forces are essential. Rods distribute around cavity boundary with low orientation ordering in presence of rigid crowders. For rods longer than the cavity's radius, they form a bundle in cavity interior and display nematic ordering by increasing crowding levels. Formation of nematic order is entropically favorable, which increases free space for crowders distributing around the cavity boundary. These findings are consistent with experimental results in the past literature.

Automated summary

We conducted Monte Carlo simulation on a simple model to study the arrangement of multiple rigid rods confined within a rigid spherical cavity under crowded conditions. Depletion forces are essential for rods shorter than the cavity's radius, which distribute around the cavity boundary with low orientation ordering in the presence of rigid crowders. For rods longer than the cavity's radius, they form a bundle inside the cavity and exhibit nematic ordering with increasing levels of crowding. The formation of nematic order is entropically favorable, allowing more free space for crowders to distribute around the cavity boundary. These findings are consistent with experimental results in previous literature.