DOI: 10.1002/adfm.201301744. Stalking the Materials Genome: A Data‐Driven Approach to the Virtual Design of Nanostructured Polymers

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

10.1002/adfm.201301744

Crossref journal-article

Wiley

Advanced Functional Materials (311)

Abstract

AbstractAccelerated 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.

Bibliography

Breneman, C. M., Brinson, L. C., Schadler, L. S., Natarajan, B., Krein, M., Wu, K., Morkowchuk, L., Li, Y., Deng, H., & Xu, H. (2013). Stalking the Materials Genome: A DataâDriven Approach to the Virtual Design of Nanostructured Polymers. Advanced Functional Materials, 23(46), 5746â5752. Portico.

Authors 10

Curt M. Breneman (first)
L. Catherine Brinson (additional)
Linda S. Schadler (additional)
Bharath Natarajan (additional)
Michael Krein (additional)
Ke Wu (additional)
Lisa Morkowchuk (additional)
Yang Li (additional)
Hua Deng (additional)
Hongyi Xu (additional)

References 45 Referenced 69

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10.1021/cr200066h
M. Krein T. Huang L. Morkowchuk D. K. Agrafiotis C. M. Breneman M. Dehmer K. Varmuza D. Bonchev 2012 Wiley‐VCH Verlag GmbH & Co. KGaA Weinheim Germany
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{'key': 'e_1_2_6_15_2', 'volume-title': 'Coatings Of Polymers And Plastics', 'author': 'Berta D.', 'year': '2003'} / Coatings Of Polymers And Plastics by Berta D. (2003)
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{'key': 'e_1_2_6_21_2', 'first-page': '414', 'volume-title': 'Polymer Handbook', 'author': 'Wu S.', 'year': '1989'} / Polymer Handbook by Wu S. (1989)
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Dates

Type	When
Created	12 years, 2 months ago (June 24, 2013, 2:40 a.m.)
Deposited	1 year, 10 months ago (Oct. 11, 2023, 2:50 a.m.)
Indexed	2 months ago (July 1, 2025, 11:22 a.m.)
Issued	12 years, 2 months ago (June 24, 2013)
Published	12 years, 2 months ago (June 24, 2013)
Published Online	12 years, 2 months ago (June 24, 2013)
Published Print	11 years, 8 months ago (Dec. 10, 2013)

Funders 0

None

BibTeX

@article{Breneman_2013, title={Stalking the Materials Genome: A Data‐Driven Approach to the Virtual Design of Nanostructured Polymers}, volume={23}, ISSN={1616-3028}, url={http://dx.doi.org/10.1002/adfm.201301744}, DOI={10.1002/adfm.201301744}, number={46}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Breneman, Curt M. and Brinson, L. Catherine and Schadler, Linda S. and Natarajan, Bharath and Krein, Michael and Wu, Ke and Morkowchuk, Lisa and Li, Yang and Deng, Hua and Xu, Hongyi}, year={2013}, month=jun, pages={5746–5752} }

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