Fig. 10
From: Hydroxyl-rich macromolecules enable the bio-inspired synthesis of single crystal nanocomposites
Occlusion mechanism studied by AFM and molecular dynamic simulations. AFM peak force error images of calcite crystals grown in situ in the presence of 14 nm PGMA-NPs in a liquid cell. a–d Time sequence images taken at a 4.5, b 9, c 13.5, and d 18 min after the introduction of the PGMA-NPs to the liquid cell. The images showed that NPs are weakly absorbed to the calcite surface with a preference for the acute step edges and surface defects. Over time there was an increase in the number density of NPs on the surface. e–i Time sequence images showing the incorporation of the NPs into calcite. The green and blue arrows indicate two examples of NPs that were incorporated during imaging, where images were collected in 3 min intervals. j, k Molecular dynamic simulations. j Adsorption free energies of the three molecules shown to the (104) terrace, and acute and obtuse steps. k The molecular configurations show the stable binding states of each molecule to the acute step. The colours are green (calcium), dark grey (carbon), red (oxygen), and light grey (hydrogen). Only the shared solvent is rendered, with hydrogen bonds shown as dashed lines.
