Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle‐PMMA from first‐principles

An ab initio derived transferable polarizable force‐field has been developed for Zinc sulphide (ZnS) nanoparticle (NP) and ZnS NP‐PMMA nanocomposite. The structure and elastic constants of bulk ZnS using the new force‐field are within a few percent of experimental observables. The new force‐field show remarkable ability to reproduce structures and nucleation energies of nanoclusters (Zn1S1‐Zn12S12) as validated with that of the density functional theory calculations. A qualitative agreement of the radial distribution functions of ZnO, in a ZnS nanocluster‐PMMA system, obtained using molecular mechanics molecular dynamics (MD) and ab initio MD (AIMD) simulations indicates that the ZnS–PMMA interaction through ZnO bonding is explained satisfactorily by our force‐field. © 2015 Wiley Periodicals, Inc.

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