Understanding the molecular basis of rheological properties is crucial from both experimental and theoretical perspectives. Slit rheometry is commonly employed to measure the viscosity of fluids. This study utilized molecular dynamics simulations to investigate isothermal contraction flow at the nanoscale. Short linear polyethylene chains were uniformly extruded by a constant-speed piston from a reservoir through an abrupt contraction slit into the surrounding vacuum. Overall, die swelling and die wetting phenomena were observed. Molecular chains were stretched within the slit, while those outside the slit shrunk. Notably, the velocity profile within the slit varied with wall slip at different extrusion velocities. The relationship between the apparent shear viscosity and shear rate exhibited two primary characteristics: the first-Newtonian plateau and the shear thinning slope. Therefore, this molecular simulation method effectively demonstrates the general non-Newtonian behavior of macroscopic polymer fluids.
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September 2024
Research Article|
September 25 2024
Molecular dynamics simulation of slit rheometer for predicting shear thinning of short polyethylene chains
Special Collection:
R. B. Bird International Polymer Colloquium
Tzu-Chuan Chang (張子娟)
;
Tzu-Chuan Chang (張子娟)
a)
(Investigation, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Advanced Molecular Dynamics Inc.
, Hsinchu City 300043, Taiwan
a)Author to whom correspondence should be addressed: rychang20@gmail.com
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Rong-Yeu Chang (張榮語);
Rong-Yeu Chang (張榮語)
(Conceptualization, Project administration, Resources, Supervision, Writing – review & editing)
1
Advanced Molecular Dynamics Inc.
, Hsinchu City 300043, Taiwan
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Huan-Chang Tseng (曾煥錩)
Huan-Chang Tseng (曾煥錩)
(Conceptualization, Data curation, Formal analysis, Methodology, Software, Validation, Visualization, Writing – review & editing)
2
Department of Applied Chemistry, National Chiao Tung University
, Hsinchu 30010, Taiwan
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a)Author to whom correspondence should be addressed: rychang20@gmail.com
Physics of Fluids 36, 093123 (2024)
Article history
Received:
July 27 2024
Accepted:
September 04 2024
Citation
Tzu-Chuan Chang, Rong-Yeu Chang, Huan-Chang Tseng; Molecular dynamics simulation of slit rheometer for predicting shear thinning of short polyethylene chains. Physics of Fluids 1 September 2024; 36 (9): 093123. https://doi.org/10.1063/5.0230944
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