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Rules-Driven Materials Design Using an Informatics-Based Approach

Published online by Cambridge University Press:  26 February 2011

Joan T. Muellerleile,
Kim F. Ferris,
Dumont M. Jones and
Roger W. Hyatt
Joan T. Muellerleile
Affiliation:
muellerleile@battelle.org, Battelle Memorial Institute, 505 King Avenue, Columbus, OH, 43201, United States
Kim F. Ferris
Affiliation:
kim.ferris@pnl.gov, Pacific Northwest National Laboratory, United States
Dumont M. Jones
Affiliation:
dumont.jones@prxt.com, Proximate Technologies, LLC, United States
Roger W. Hyatt
Affiliation:
hyattr@battelle.org, Battelle Memorial Institute, United States
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Abstract

A rules-driven, informatics-based approach to multiply-constrained materials design is outlined, employing the example of polymer coating design for silica fibers. This approach to the inverse mapping problem of structure generation from design constraints and quantitative structure-property relationships (QSPRs) emphasizes design rule generation and analysis. Using this approach addresses several issues in new materials discovery: 1) factoring a larger design problem into tractable components, 2) integrating physical and non-physical requirements (such as cost), 3) identifying information gaps that must be resolved to complete a design, and 4) identifying situations in which a solution consistent with known information is not feasible.

Keywords

polymeroptical propertiescoating

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References

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