Computational simulation and modeling of polymer-composite nanoparticles: New insights and directions for advanced materials

Bobby G. Sumpter, Kazuhiko Fukui, Michael D. Barnes, Donald W. Noid

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

New insights and directions for advanced materials are gained from omputational simulation and modeling of polymer-composite nanoparticles. Computational techniques that allow- detailed examination of the structure and properties of submicron sized particles have become invaluable tools, with the recent advent of an experimental technique for producing polymer particles of arbitrary composition and size. Molecular modeling provides a way of visualizing processes at a sub-macromolecular level that also connects theory and experiment. Particularly attractive from a computational point of view, is that the particles are very close to the size scale where a complete atomistic model can be studied without using artificial constraints such as periodic boundary conditions.

Original languageEnglish
Pages (from-to)3-6
Number of pages4
JournalMaterials Today
Volume2
Issue number4
DOIs
StatePublished - 1999

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