Molecular simulation of flow-enhanced nucleation of polyethylene crystallites in biaxial flows
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154904_1_5.0203993.pdf
Description
Published version
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11.59 MB
Format
Adobe PDF
Checksum (MD5)
deae22ca48c3a30a7364b90709a6ced6
Author(s)
Gangal, Chinmay S
Rutledge, Gregory C
Date Issued
April 17, 2024
Journal
The Journal of Chemical Physics
Publisher
AIP Publishing
Citation
Chinmay S Gangal, Gregory C. Rutledge; Molecular simulation of flow-enhanced nucleation of polyethylene crystallites in biaxial flows. J. Chem. Phys. 21 April 2024; 160 (15): 154904.
Version
Final published version
Abstract
Flow-enhanced nucleation (FEN) of n-pentacontahectane (C150) under biaxial extensional flows of varying strain rate ratios is studied using nonequilibrium molecular dynamics simulation. The nucleation rates thus calculated are used to test previously published FEN models based on invariants of the conformation tensor of Kuhn segments and the extra stress tensor. Models based on the conformation tensor provide a more accurate description of FEN observed in biaxial flow simulations than those based on the extra stress tensor. In addition, the formation of nematic domains previously reported to be stabilized by shear or extensional flow is absent in equibiaxial flows. However, such domains do form in non-equibiaxial flows, and nucleation occurs in these domains preferentially. The shape and orientation of nuclei formed under biaxial flows of various strengths and strain rate ratios are also reported.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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Creative Commons Attribution
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DOI of Published Version
https://doi.org/10.1063/5.0203993
