Interaction potential models for bulk ZnS, ZnS nanoparticle, and ZnS nanoparticle-PMMA from first-principles
© 2015 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 15 vom: 05. Juni, Seite 1176-86 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article PMMA ZnS density functional theory empirical force-field |
| Zusammenfassung: | © 2015 Wiley Periodicals, Inc. 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 |
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| Beschreibung: | Date Completed 23.06.2015 Date Revised 28.04.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23912 |