Molecular dynamics simulations of zinc sulfide deposition on silver sulfide from aqueous solution

Classical molecular dynamics (CMD) simulation has been performed to study the ZnS deposition from aqueous solution on a surface of crystalline Ag₂S. The initial configuration of the Ag₂S + ZnS + H₂O simulated system includes the surface of crystalline Ag₂S silver sulfide with H₂O molecules above this surface and Zn²⁺ and S^2- ions located between water molecules. In Ag₂S + ZnS + H₂O system, sulfur ions are adsorbed originally from a solution on Ag₂S surface. The part of deposited Zn atoms Zn is under the first deposited layer of S atoms S, and other Zn atoms Zn are located approximately level with surface S atoms. Performed CMD calculation has shown that the dependences of relative number of the deposited sulfur and zinc atoms on the deposition time are symbate, and formation of first surface ZnS layer occurs during deposition about 10 ns. In addition, the analytical model of ZnS deposition on Ag₂S surface is proposed. The CMD simulation confirmed the adequacy of this analytical model.