Sculpting Molecular Potentials to Design Optimized Materials: The Inverse Design of New Molecular Structures

Abstract

The aim of this project was to develop inverse design methods capable of designing optimized molecular species and materials. The project involved the development of continuous, integer, and hybrid molecular optimization methods that allow the identification of optimal target species. A component of this project involves the synthesis and characterization of these candidate materials. The target property in this project is the nonlinear optical response of organic species. The outcome of this project was a suite of methods useful for the design and optimization of molecular materials.

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Document Details

Document Type
Technical Report
Publication Date
May 10, 2010
Accession Number
ADA532541

Entities

People

  • David Beratan
  • Koen Clays
  • Michael Therien
  • Weitao Yang

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  • Duke University

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  • Human Systems

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  • Chemistry
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  • Molecular Structure
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  • Adaptive Control and Estimation with Uncertainty in Dynamic Systems.
  • Nanocomposite Materials Science
  • Research Science/Academic Research