Multiscale Modeling of PEEK Using Reactive Molecular Dynamics Modeling and Micromechanics

Pisani, William A ; Radue, Matthew ; Chinkanjanarot, Sorayot ; Bednarcyk, Brett A ; Pineda, Evan J ; King, Julia A ; Odegard, Gregory M

关键词: AMORPHOUS MATERIALS;    CRYSTALLINITY;    DYNAMIC MODELS;    MECHANICAL PROPERTIES;    MICROSTRUCTURE;    MOLECULAR DYNAMICS;    PEEK;    STRUCTURAL DESIGN;    COMPOSITE MATERIALS;    MICROMECHANICS;    MOLECULAR STRUCTURE;    POLYMER MATRIX COMPOSITES;    THERMOPLASTICITY;   

RP-ID  :  NASA/TM-2018-219873,E-19498,GRC-E-DAA-TN49546

美国|英语

来源: NASA Technical Reports Server

【 摘 要 】

Polyether 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.