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

Abstract

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.

Authors:
 [1];  [2];  [3];  [4]
  1. Northwestern Univ., Evanston, IL (United States). Dept. of Mechanical Engineering; Bauhaus Univ. Weimar (Germany). Inst. of Structural Mechanics
  2. Northwestern Univ., Evanston, IL (United States). Dept. of Mechanical Engineering
  3. Bauhaus Univ. Weimar (Germany). Inst. of Structural Mechanics; Korea Univ., Seoul (Korea, Republic of). School of Civil, Environmental and Architectural Engineering
  4. Northwestern Univ., Evanston, IL (United States). Dept. of Mechanical Engineering; King Abdulaziz Univ., Jeddah (Saudi Arabia). Distinguished Scientists Program Committee
Publication Date:
Research Org.:
Ford Motor Company, Dearborn, MI (United States)
Sponsoring Org.:
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)
OSTI Identifier:
1429373
Grant/Contract Number:  
EE0006867; FA9550-14-1-0032; SFRH/BD/85000/2012
Resource Type:
Accepted Manuscript
Journal Name:
Macromolecules
Additional Journal Information:
Journal Volume: 48; Journal Issue: 18; Journal ID: ISSN 0024-9297
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Vu-Bac, N., Bessa, M. A., Rabczuk, Timon, and Liu, Wing Kam. A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers. United States: N. p., 2015. Web. doi:10.1021/acs.macromol.5b01236.
Vu-Bac, N., Bessa, M. A., Rabczuk, Timon, & Liu, Wing Kam. A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers. United States. doi:10.1021/acs.macromol.5b01236.
Vu-Bac, N., Bessa, M. A., Rabczuk, Timon, and Liu, Wing Kam. Thu . "A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers". United States. doi:10.1021/acs.macromol.5b01236. https://www.osti.gov/servlets/purl/1429373.
@article{osti_1429373,
title = {A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers},
author = {Vu-Bac, N. and Bessa, M. A. and Rabczuk, Timon and Liu, Wing Kam},
abstractNote = {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.},
doi = {10.1021/acs.macromol.5b01236},
journal = {Macromolecules},
number = 18,
volume = 48,
place = {United States},
year = {2015},
month = {9}
}

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