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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 comparison of simple rheological models and simulation data of n-hexadecane under shear and elongational flows

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Title
A comparison of simple rheological models and simulation data of n-hexadecane under shear and elongational flows
Author
Baig, ChunggiJiang, B.Edwards, B. J.Keffer, D. J.Cochran, H. D.
Keywords
Elongational flows; n-hexadecane; Rheological models
Issue Date
2006-09
Publisher
JOURNAL RHEOLOGY AMER INST PHYSICS
Citation
JOURNAL OF RHEOLOGY, v.50, no.5, pp.625 - 640
Abstract
The microscopic origins of five rheological models are investigated by comparing their predictions for the conformation tensor and stress tensor with the same tensors obtained via nonequilibrium molecular dynamics simulations for n-hexadecane. Steady-state simulations were performed under both planar Couette and planar elongational flows, and the results of each are compared with rheological model predictions in the same flows, without any fitting parameters where possible. The use of the conformation tensor for comparisons between theory and experiment/simulation, rather than just the stress tensor, allows additional information to be obtained regarding the physical basis of each model examined herein. The character of the relationship between stress and conformation is examined using model predictions and simulation data.
URI
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DOI
10.1122/1.2240308
ISSN
0148-6055
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ECHE_Journal Papers
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