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Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers.

Publication ,  Journal Article
Breneman, CM; Brinson, LC; Schadler, LS; Natarajan, B; Krein, M; Wu, K; Morkowchuk, L; Li, Y; Deng, H; Xu, H
Published in: Advanced functional materials
December 2013

Accelerated insertion of nanocomposites into advanced applications is predicated on the ability to perform a priori property predictions on the resulting materials. In this paper, a paradigm for the virtual design of spherical nanoparticle-filled polymers is demonstrated. A key component of this "Materials Genomics" approach is the development and use of Materials Quantitative Structure-Property Relationship (MQSPR) models trained on atomic-level features of nanofiller and polymer constituents and used to predict the polar and dispersive components of their surface energies. Surface energy differences are then correlated with the nanofiller dispersion morphology and filler/matrix interface properties and integrated into a numerical analysis approach that allows the prediction of thermomechanical properties of the spherical nanofilled polymer composites. Systematic experimental studies of silica nanoparticles modified with three different surface chemistries in polystyrene (PS), poly(methyl methacrylate) (PMMA), poly(ethyl methacrylate) (PEMA) and poly(2-vinyl pyridine) (P2VP) are used to validate the models. While demonstrated here as effective for the prediction of meso-scale morphologies and macro-scale properties under quasi-equilibrium processing conditions, the protocol has far ranging implications for Virtual Design.

Duke Scholars

Published In

Advanced functional materials

DOI

EISSN

1616-3028

ISSN

1616-301X

Publication Date

December 2013

Volume

23

Issue

46

Start / End Page

5746 / 5752

Related Subject Headings

  • Materials
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

APA
Chicago
ICMJE
MLA
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Breneman, C. M., Brinson, L. C., Schadler, L. S., Natarajan, B., Krein, M., Wu, K., … Xu, H. (2013). Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers. Advanced Functional Materials, 23(46), 5746–5752. https://doi.org/10.1002/adfm.201301744
Breneman, Curt M., L Catherine Brinson, Linda S. Schadler, Bharath Natarajan, Michael Krein, Ke Wu, Lisa Morkowchuk, Yang Li, Hua Deng, and Hongyi Xu. “Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers.Advanced Functional Materials 23, no. 46 (December 2013): 5746–52. https://doi.org/10.1002/adfm.201301744.
Breneman CM, Brinson LC, Schadler LS, Natarajan B, Krein M, Wu K, et al. Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers. Advanced functional materials. 2013 Dec;23(46):5746–52.
Breneman, Curt M., et al. “Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers.Advanced Functional Materials, vol. 23, no. 46, Dec. 2013, pp. 5746–52. Epmc, doi:10.1002/adfm.201301744.
Breneman CM, Brinson LC, Schadler LS, Natarajan B, Krein M, Wu K, Morkowchuk L, Li Y, Deng H, Xu H. Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers. Advanced functional materials. 2013 Dec;23(46):5746–5752.
Journal cover image

Published In

Advanced functional materials

DOI

EISSN

1616-3028

ISSN

1616-301X

Publication Date

December 2013

Volume

23

Issue

46

Start / End Page

5746 / 5752

Related Subject Headings

  • Materials
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences