A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers

Vu-Bac, N.; Bessa, M. A.; Rabczuk, Timon; Liu, Wing Kam

doi:10.1021/acs.macromol.5b01236

Title: A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers

Journal Article · Thu Sep 10 00:00:00 EDT 2015 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.5b01236· OSTI ID:1429373

Vu-Bac, N. ^[1]; Bessa, M. A. ^[2]; Rabczuk, Timon ^[3]; Liu, Wing Kam ^[4]

Northwestern Univ., Evanston, IL (United States). Dept. of Mechanical Engineering; Bauhaus Univ. Weimar (Germany). Inst. of Structural Mechanics
Northwestern Univ., Evanston, IL (United States). Dept. of Mechanical Engineering
Bauhaus Univ. Weimar (Germany). Inst. of Structural Mechanics; Korea Univ., Seoul (Korea, Republic of). School of Civil, Environmental and Architectural Engineering
Northwestern Univ., Evanston, IL (United States). Dept. of Mechanical Engineering; King Abdulaziz Univ., Jeddah (Saudi Arabia). Distinguished Scientists Program Committee

In this paper, we present experimentally validated molecular dynamics predictions of the quasi- static yield and post-yield behavior for a highly cross-linked epoxy polymer under gen- eral stress states and for different temperatures. In addition, a hierarchical multiscale model is presented where the nano-scale simulations obtained from molecular dynamics were homogenized to a continuum thermoplastic constitutive model for the epoxy that can be used to describe the macroscopic behavior of the material. Three major conclusions were achieved: (1) the yield surfaces generated from the nano-scale model for different temperatures agree well with the paraboloid yield crite- rion, supporting previous macroscopic experimental observations; (2) rescaling of the entire yield surfaces to the quasi-static case is possible by considering Argon’s theoretical predictions for pure compression of the polymer at absolute zero temperature; (3) nano- scale simulations can be used for an experimentally-free calibration of macroscopic con- tinuum models, opening new avenues for the design of materials and structures through multi-scale simulations that provide structure-property-performance relationships.

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Research Organization:: Ford Motor Company, Detroit, MI (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); US Air Force Office of Scientific Research (AFOSR); European Commission (EC); The Foundation for Science and Technology (FCT) (Portugal); The Fulbright Program; Network for Computational Nanotechnology (NCN)

Grant/Contract Number:: EE0006867; FA9550-14-1-0032; SFRH/BD/85000/2012

OSTI ID:: 1429373

Journal Information:: Macromolecules, Vol. 48, Issue 18; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 62 works

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