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Development of Materials Informatics Tools and Infrastructure to Enable High Throughput Materials Design

Published online by Cambridge University Press:  12 January 2012

Michael P. Krein ,
Bharath Natarajan ,
Linda S. Schadler ,
L. C. Brinson ,
Hua Deng ,
Donghai Gai ,
Yang Li  and
Curt M. Breneman
Michael P. Krein
Affiliation:
Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180, U.S.A.
Bharath Natarajan
Affiliation:
Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180, U.S.A.
Linda S. Schadler
Affiliation:
Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180, U.S.A.
L. C. Brinson
Affiliation:
Department of Mechanical Engineering, Northwestern University, 2145 Sheridan Road, Room B222, Evanston, IL 60208, U.S.A
Hua Deng
Affiliation:
Department of Mechanical Engineering, Northwestern University, 2145 Sheridan Road, Room B222, Evanston, IL 60208, U.S.A
Donghai Gai
Affiliation:
Department of Mechanical Engineering, Northwestern University, 2145 Sheridan Road, Room B222, Evanston, IL 60208, U.S.A
Yang Li
Affiliation:
Department of Mechanical Engineering, Northwestern University, 2145 Sheridan Road, Room B222, Evanston, IL 60208, U.S.A
Curt M. Breneman*
Affiliation:
Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180, U.S.A.
*
*To whom correspondence should be addressed [email protected]
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Abstract

Polymer nanocomposites (PNC) are complex material systems in which the dominant length scales converge. Our approach to understanding nanocomposite tradespace uses Materials Quantitative Structure-Property Relationships (MQSPRs) to relate molecular structures to the polar and dispersive components of corresponding surface tensions. If the polar and dispersive components of surface tensions in the nanofiller and polymer could be determined a priori, then the propensity to aggregate and the change in polymer mobility near the particle could be predicted. Derived energetic parameters such as work of adhesion, work of spreading and the equilibrium wetting angle may then used as input to continuum mechanics approaches that have been shown able to predict the thermomechanical response of nanocomposites and that have been validated by experiment. The informatics approach developed in this work thus enables future in silico nanocomposite design by enabling virtual experiments to be performed on proposed nanocomposite compositions prior to fabrication and testing.

Keywords

compositenanostructuremacromolecular structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1425: Symposium UU – Combinatorial and High-Throughput Methods in Materials Science , 2012 , mrsf11-1425-uu06-05
Copyright
Copyright © Materials Research Society 2012

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