Theoretical modeling of NC coronas
This protocol is extracted from research article:
Unusual packing of soft-shelled nanocubes
Sci Adv, May 17, 2019; DOI: 10.1126/sciadv.aaw2399

To predict the corona shape about the NC cores, we took advantage of the polymeric behavior of ssDNA grafts and developed a scaling theory to quantify the free energy of grafts attached at various positions on the NC surface. This was carried out first by determining the free energy of chains grafted on an isotropic spherical surface and then performing a perturbation about the sphere to determine the excess energy associated at locations of different curvatures on the NC—namely, face, edge, or corner. The differences in the chain attachment free energies were then used in a Monte Carlo simulation to calculate the average distribution of grafts on the NC surface, from which the corona shape can be explicitly computed. Derivations of the scaling theory used to determine the chain free energy and simulation protocol are provided in the section S1.

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