Grafting polymer chains to the surface of nanoparticles overcomes the challenge of nanoparticle dispersion within nanocomposites and establishes high-volume fractions that are found to enable enhanced material mechanical properties. This study utilizes coarse-grained molecular dynamics simulations to quantify how the shear modulus of polymer-grafted nanoparticle (PGN) systems in their glassy state depends on parameters such as strain rate, nanoparticle size, grafting density, and chain length. The results are interpreted through further analysis of the dynamics of chain conformations and volume fraction arguments. The volume fraction of nanoparticles is found to be the most influential variable in deciding the shear modulus of PGN systems. A simple rule of mixture is utilized to express the monotonic dependence of shear modulus on the volume fraction of nanoparticles. Due to the reinforcing effect of nanoparticles, shortening the grafted chains results in a higher shear modulus in PGNs, which is not seen in linear systems. These results offer timely insight into calibrating molecular design parameters for achieving the desired mechanical properties in PGNs.
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7 April 2024
Research Article|
April 04 2024
Characterizing the shear response of polymer-grafted nanoparticles
Special Collection:
Polymer Nanoconfinement
Arman Moussavi
;
Arman Moussavi
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Civil and Environmental Engineering, Northwestern University
, Evanston, Illinois 60208, USA
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Subhadeep Pal
;
Subhadeep Pal
(Formal analysis, Investigation, Writing – review & editing)
1
Department of Civil and Environmental Engineering, Northwestern University
, Evanston, Illinois 60208, USA
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Zhenghao Wu
;
Zhenghao Wu
(Conceptualization, Formal analysis, Supervision, Writing – review & editing)
2
Department of Chemistry, Xi’an Jiaotong Liverpool University
, Suzhou, People’s Republic of China
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Sinan Keten
Sinan Keten
a)
(Formal analysis, Funding acquisition, Investigation, Project administration, Resources, Supervision, Writing – review & editing)
1
Department of Civil and Environmental Engineering, Northwestern University
, Evanston, Illinois 60208, USA
3
Department of Mechanical Engineering, Northwestern University
, Evanston, Illinois 60208, USA
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. 160, 134903 (2024)
Article history
Received:
November 21 2023
Accepted:
March 18 2024
Connected Content
A correction has been published:
Erratum: “Characterizing the shear response of polymer-grafted nanoparticles” [J. Chem. Phys. 160, 134903 (2024)]
Citation
Arman Moussavi, Subhadeep Pal, Zhenghao Wu, Sinan Keten; Characterizing the shear response of polymer-grafted nanoparticles. J. Chem. Phys. 7 April 2024; 160 (13): 134903. https://doi.org/10.1063/5.0188494
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