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Baig, Chunggi
Theoretical and Computational study of Polymers & Nanomaterials Lab
Research Interests
  • Multiscale simulation, Polymer rheology, Nonequilibrium molecular dynamics/monte carlo

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A molecular dynamics study of the stress-optical behavior of a linear short-chain polyethylene melt under shear

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Title
A molecular dynamics study of the stress-optical behavior of a linear short-chain polyethylene melt under shear
Author
Baig, ChunggiEdwards, Brian J.Keffer, David J.
Keywords
Birefringence; Linear polyethylene melt; Nonequilibrium molecular dynamics; Shear; Stress-optical rule
Issue Date
2007-12
Publisher
SPRINGER
Citation
RHEOLOGICA ACTA, v.46, no.9, pp.1171 - 1186
Abstract
In this study, we present details of the stress-optical behavior of a linear polyethylene melt under shear using a realistic potential model. We demonstrate the existence of the critical shear stress, above which the stress-optical rule (SOR) begins to be invalid. The critical shear stress of the SOR of this melt turns out to be 5.5 MPa, which is fairly higher than 3.2 MPa at which shear thinning starts, indicating that the SOR is valid up to a point well beyond the incipient point of shear thinning. Furthermore, contrary to conventional wisdom, the breakdown of the SOR turns out not to be correlated with the saturation of chain extension and orientation: It occurs at shear rates well before maximum chain extension is obtained. In addition to the stress and birefringence tensors, we also compare two important coarse-grained second-rank tensors, the conformation and orientation tensors. The birefringence, conformation, and orientation tensors display nonlinear relationships to each other at high values of the shear stress, and the deviation from linearity begins at approximately the critical shear stress for breakdown of the SOR.
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DOI
10.1007/s00397-007-0199-2
ISSN
0035-4511
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ECHE_Journal Papers
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