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Challenges to Structure Prediction and Structure Characterization at the Nanoscale

Computation and Theoretical Methods

  1. Sharon C. Glotzer1,2,
  2. Aaron S. Keys3,
  3. Eric Jankowski1

Published Online: 12 OCT 2012

DOI: 10.1002/0471266965.com114

Characterization of Materials

Characterization of Materials

How to Cite

Glotzer, S. C., Keys, A. S. and Jankowski, E. 2012. Challenges to Structure Prediction and Structure Characterization at the Nanoscale. Characterization of Materials. 1–5.

Author Information

  1. 1

    Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA

  2. 2

    Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI, USA

  3. 3

    Department of Chemistry, University of California, Berkeley, CA, USA

Publication History

  1. Published Online: 12 OCT 2012

Abstract

The new revolution in nanoscience, engineering, and technology is being driven by our ability to manipulate matter at the molecular and supramolecular level to create “designer” structures. The parameter space for engineering new materials is indeed vast—structures vary drastically with small changes in interparticle interactions or with small changes to the conditions under which the material is synthesized. Computational simulation offers a means to discover the fundamental principles of how nanoscale systems of molecular building blocks self-assemble, and how we might control the assembly process to engineer new materials.

Keywords:

  • order parameters;
  • self-assembly;
  • Monte Carlo methods;
  • energy minimization;
  • shape matching;
  • computational simulation