Molecular dynamics simulation of a positively charged silver nanoparticle capped by cetyltrimethylammonium cations

Molecular dynamics (MD) simulations are carried out to investigate the microstructure of a positively charged silver nanoparticle (NP) capped by cetyltrimethylammonium cations (CTA+) bilayer on atomic scale. Three NP systems are constructed and calculated for structural comparison. The simulations show that in all three nanosystems CTA+ dense shell is coated on the surface of silver cluster to form a stable NP. The configurations of CTA+ molecular chains are also analyzed and it is found that the molecules are significantly curved. The distribution results of distance from N atoms to Ag cluster gravity center are in good agreement with the experiment deductive model.