Visualization of conformational changes of linear short-chain polyethylenes under shear and elongational flows

We have performed nonequilibrium molecular dynamic simulations of the linear short-chain polyethylene liquids C 24H 50, C 50H 102, C 78H 158, and C 128H 258 under homogenous shear and elongational flows. We present visualizations of the molecular structure of each of the four liquids under shear and...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2008-04, Vol.26 (7), p.1046-1056
Main Authors: Kim, J.M., Edwards, B.J., Keffer, D.J.
Format: Article
Language:English
Subjects:
Computer Graphics
Computer Simulation
Entanglement network
Flow-induced structure
Models, Chemical
Models, Molecular
Models, Statistical
Molecular Structure
Molecular Weight
Nonequilibrium molecular dynamics
Polyethylenes - chemistry
Rheological properties
Rheology
Short-chain polyethylenes
Solutions
Stress, Mechanical
Time Factors
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Summary:We have performed nonequilibrium molecular dynamic simulations of the linear short-chain polyethylene liquids C 24H 50, C 50H 102, C 78H 158, and C 128H 258 under homogenous shear and elongational flows. We present visualizations of the molecular structure of each of the four liquids under shear and elongation, and compare them with their equilibrium static structures. These graphics provide a structural understanding of the various statistical measures that have been used in the literature to characterize the change in chain conformation as a function of strain rate and chain length. Moreover, these graphics allow a visualization of the inherent chain dynamics and orientation induced by shear and elongational flows. We discuss the molecular-level mechanisms apparent in the graphics.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2007.09.001