TY - JOUR
T1 - A predictive multiscale computational framework for viscoelastic properties of linear polymers
AU - Li, Ying
AU - Tang, Shan
AU - Abberton, Brendan C.
AU - Kröger, Martin
AU - Burkhart, Craig
AU - Jiang, Bing
AU - Papakonstantopoulos, George J.
AU - Poldneff, Mike
AU - Liu, Wing Kam
N1 - Funding Information:
This work was supported by Goodyear Tire and Rubber company . Y.L. acknowledges partial financial support from Ryan Fellowship at NWU . B.C.A. was partially supported by the PS&ED Fellowship at NWU. Y.L., B.C.A. and W.K.L acknowledge grants from NSF . M.K. acknowledges financial support by the Swiss National Foundation ( SNF SCOPES IZ73Z0-128169 ). This research used resources of the QUEST cluster at NWU and the Argonne Leadership Computing Facility at Argonne National Laboratory (supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357).
PY - 2012/11/30
Y1 - 2012/11/30
N2 - A predictive multiscale computational framework has been proposed to study the viscoelastic properties of polymeric materials. Using the Inverse Boltzmann Method, both the static structures and dynamic behavior of all-atomistic models of polymers can be reproduced by a simple coarse-grained model, which bridges the scale from nano to meso. On this coarse-grained level, the entangled network of polymer chains is described via a primitive path analysis (Z1 code). This description allows extraction of the tube diameter and primitive chain length, quantities required to bridge the scale from meso to micro. Furthermore, by making the affine-deformation assumption, a continuum constitutive law for polymeric materials has been developed from the tube model of primitive paths, which bridges the scale from micro to macro. In this way, the different scales are crossed by using different bridging laws, which enable us to directly predict the viscoelastic properties of polymeric materials using a bottom-up approach. Our predicted dynamic moduli, zero-rate shear viscosities, and relaxation moduli of polyisoprene and polyethylene polymers are found to be in excellent agreement with experimental results. The proposed multiscale computational framework can also be naturally extended to the finite-deformation regime. Both the tube diameter a and primitive chain length L are found to increase with deformation, which enhances the viscous energy dissipation of polymers under extremely large deformations. To the authors' knowledge, this is the first work in which a multiscale computational framework has been proposed to predict the viscoelastic properties of entangled polymeric materials from the molecular level. Not only can the method put forth in this research be used to predict the viscoelastic properties of polymeric materials in a bottom-up fashion, it can also be applied to design the polymeric materials with targeted functions, within a top-down approach.
AB - A predictive multiscale computational framework has been proposed to study the viscoelastic properties of polymeric materials. Using the Inverse Boltzmann Method, both the static structures and dynamic behavior of all-atomistic models of polymers can be reproduced by a simple coarse-grained model, which bridges the scale from nano to meso. On this coarse-grained level, the entangled network of polymer chains is described via a primitive path analysis (Z1 code). This description allows extraction of the tube diameter and primitive chain length, quantities required to bridge the scale from meso to micro. Furthermore, by making the affine-deformation assumption, a continuum constitutive law for polymeric materials has been developed from the tube model of primitive paths, which bridges the scale from micro to macro. In this way, the different scales are crossed by using different bridging laws, which enable us to directly predict the viscoelastic properties of polymeric materials using a bottom-up approach. Our predicted dynamic moduli, zero-rate shear viscosities, and relaxation moduli of polyisoprene and polyethylene polymers are found to be in excellent agreement with experimental results. The proposed multiscale computational framework can also be naturally extended to the finite-deformation regime. Both the tube diameter a and primitive chain length L are found to increase with deformation, which enhances the viscous energy dissipation of polymers under extremely large deformations. To the authors' knowledge, this is the first work in which a multiscale computational framework has been proposed to predict the viscoelastic properties of entangled polymeric materials from the molecular level. Not only can the method put forth in this research be used to predict the viscoelastic properties of polymeric materials in a bottom-up fashion, it can also be applied to design the polymeric materials with targeted functions, within a top-down approach.
KW - Microstructure
KW - Multiscale modeling
KW - Viscoelasticity
UR - http://www.scopus.com/inward/record.url?scp=84869224731&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84869224731&partnerID=8YFLogxK
U2 - 10.1016/j.polymer.2012.09.055
DO - 10.1016/j.polymer.2012.09.055
M3 - Article
AN - SCOPUS:84869224731
SN - 0032-3861
VL - 53
SP - 5935
EP - 5952
JO - Polymer
JF - Polymer
IS - 25
ER -