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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


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

DC Field Value Language Baig, Chunggi ko Edwards, Brian J. ko Keffer, David J. ko 2014-10-08T01:02:00Z - 2014-10-07 ko 2007-12 -
dc.identifier.citation RHEOLOGICA ACTA, v.46, no.9, pp.1171 - 1186 ko
dc.identifier.issn 0035-4511 ko
dc.identifier.uri -
dc.identifier.uri ko
dc.description.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. ko
dc.description.statementofresponsibility close -
dc.language ENG ko
dc.publisher SPRINGER ko
dc.subject Birefringence ko
dc.subject Linear polyethylene melt ko
dc.subject Nonequilibrium molecular dynamics ko
dc.subject Shear ko
dc.subject Stress-optical rule ko
dc.title A molecular dynamics study of the stress-optical behavior of a linear short-chain polyethylene melt under shear ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-37249016979 ko
dc.identifier.wosid 000251426600004 ko
dc.type.rims ART ko
dc.description.wostc 10 *
dc.description.scopustc 9 * 2015-05-06 * 2014-10-07 *
dc.identifier.doi 10.1007/s00397-007-0199-2 ko
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