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Fig. 2 | BMC Materials

Fig. 2

From: Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior

Fig. 2

Representative snapshots of the aggregation of 20 protonated LCPAs (green) at different phosphate anion (Pi\(^-\)) concentrations (red). The phosphate ion concentrations are: [Pi]/[a.g.]\(^+= 0.5\) (a, d); 1.0 (b, e), and 2.0 (c, f). The label “initial” (panels a–c) refers to the starting pre-aggregated system in vacuum for each corresponding Pi\(^-\) concentration. The aggregate is subsequently immersed in an aqueous solution to test its structural stability. For clarity, the water molecules are not shown. Notice that only for the cases e and f the LCPA-phosphate aggregate remains partially intact. On the contrary, in case d the aggregate completely dissolves after a short simulation time (well below the shown snapshot at t = 20 ns)

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