Fig. 4: Corse-grained molecular dynamics simulation for revealing the multivalent perforation behaviours of benzene-incorporated organosilica nanospikes with ordered molecular structure.

a–c Snapshots of the side view of the membrane perforation process of a a single spike and triple spikes with b cone-like and c sector-like arrangements. Snapshots of the generated membrane damage and pores after the penetration of (d) a single spike and triple spikes with e cone-like and f sector-like arrangement. g Area of the hole generated on the membrane as a function of distance between spikes and the membrane surface. Negative values of distance were defined as the distance between spikes and the membrane before penetration, while positive values of distance were defined as the distance between spikes and the membrane after penetration. h The depleted number of phospholipid molecules from the membrane after interacting with a single spike and triple spikes with cone-like and sector-like arrangement. i Radial distribution functions of the distance between Si–O bond and hydrophobic tail of phospholipid molecules (denoted as Si–O, black curve), and the distance between Si–O bond hydrophobic tail of phospholipid molecules (denoted as Benzene, red curve), respectively.