Development of materials informatics tools and infrastructure to enable high throughput materials design

Michael P. Krein, Bharath Natarajan, Linda S. Schadler, L. C. Brinson, Hua Deng, Donghai Gai, Yang Li, Curt M. Breneman*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

5 Scopus citations


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.

Original languageEnglish (US)
Title of host publicationCombinatorial and High-Throughput Methods in Materials Science
Number of pages6
StatePublished - 2012
Event2011 MRS Fall Meeting - Boston, MA, United States
Duration: Nov 28 2011Dec 2 2011

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Other2011 MRS Fall Meeting
Country/TerritoryUnited States
CityBoston, MA

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'Development of materials informatics tools and infrastructure to enable high throughput materials design'. Together they form a unique fingerprint.

Cite this