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Multiscale Modeling of PEEK Using Reactive Molecular Dynamics Modeling and MicromechanicsPolyether ether ketone (PEEK) is a high-performance, semi-crystalline thermoplastic that is used in a wide range of engineering applications, including some structural components of aircraft. The design of new PEEK-based materials requires a precise understanding of the multiscale structure and behavior of semi-crystalline PEEK. Molecular Dynamics (MD) modeling can efficiently predict bulk-level properties of single phase polymers, and micromechanics can be used to homogenize those phases based on the overall polymer microstructure. In this study, MD modeling was used to predict the mechanical properties of the amorphous and crystalline phases of PEEK. The hierarchical microstructure of PEEK, which combines the aforementioned phases, was modeled using a multiscale modeling approach facilitated by NASA's MSGMC. The bulk mechanical properties of semi-crystalline PEEK predicted using MD modeling and MSGMC agree well with vendor data, thus validating the multiscale modeling approach.
Document ID
20180002983
Document Type
Technical Memorandum (TM)
Authors
Pisani, William A. (Michigan Technological Univ. Houghton, MI, United States)
Radue, Matthew (Michigan Technological Univ. Houghton, MI, United States)
Chinkanjanarot, Sorayot (Michigan Technological Univ. Houghton, MI, United States)
Bednarcyk, Brett A. (NASA Glenn Research Center Cleveland, OH, United States)
Pineda, Evan J. (NASA Glenn Research Center Cleveland, OH, United States)
King, Julia A. (Michigan Technological Univ. Houghton, MI, United States)
Odegard, Gregory M. (Michigan Technological Univ. Houghton, MI, United States)
Date Acquired
May 21, 2018
Publication Date
May 1, 2018
Subject Category
Chemistry and Materials (General)
Computer Programming and Software
Report/Patent Number
GRC-E-DAA-TN49546
E-19498
NASA/TM-2018-219873
Funding Number(s)
WBS: WBS 109492.02.03.01.30.02
CONTRACT_GRANT: NNX11AI72A
Distribution Limits
Public
Copyright
Public Use Permitted.

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