Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. This study is based on the use of Young’s equation for the contact angle, determining all relevant surface tensions from the anisotropy of the pressure tensor. The solvent quality (or effective temperature, equivalently) is varied systematically, while all other interactions remain unaltered. For flexible polymers, the wetting transition temperature Tw increases monotonically with chain length N, while the contact angle at temperatures far below Tw is independent of N. For semiflexible polymer solutions, Tw varies non-monotonically with the persistence length: Initially, Tw increases with increasing chain stiffness and reaches a maximum, but then a sudden drop of Tw is observed, which is associated with the isotropic–nematic transition of the system.
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28 January 2022
Research Article|
January 24 2022
Wetting transitions of polymer solutions: Effects of chain length and chain stiffness
Jiarul Midya
;
Jiarul Midya
1
Theoretical Soft Matter and Biophysics, Institute for Advanced Simulation and Institute of Complex Systems
, Forschungszentrum Jülich, 52425 Jülich, Germany
2
Institute of Physics, Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
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Sergei A. Egorov
;
Sergei A. Egorov
2
Institute of Physics, Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
3
Department of Chemistry, University of Virginia
, Charlottesville, Virginia 22901, USA
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Kurt Binder;
Kurt Binder
2
Institute of Physics, Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
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Arash Nikoubashman
Arash Nikoubashman
a)
2
Institute of Physics, Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
a)Author to whom correspondence should be addressed: [email protected]
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a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 156, 044901 (2022)
Article history
Received:
November 01 2021
Accepted:
January 03 2022
Citation
Jiarul Midya, Sergei A. Egorov, Kurt Binder, Arash Nikoubashman; Wetting transitions of polymer solutions: Effects of chain length and chain stiffness. J. Chem. Phys. 28 January 2022; 156 (4): 044901. https://doi.org/10.1063/5.0077303
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