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Article

Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations

1
Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-70013 Heraklion, Greece
2
Computation-Based Science and Technology Research Center, The Cyprus Institute, 20 Constantinou Kavafi Str., Nicosia 2121, Cyprus
3
Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA
4
The Goodyear Tire and Rubber Company, Akron, OH 44305, USA
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Goodyear S.A., L-7750 Colmar-Berg, Luxembourg
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Department of Mathematics and Applied Mathematics, University of Crete, GR-70013 Heraklion, Greece
*
Authors to whom correspondence should be addressed.
Academic Editor: Seung Geol Lee
Nanomaterials 2021, 11(8), 2075; https://doi.org/10.3390/nano11082075
Received: 21 July 2021 / Revised: 5 August 2021 / Accepted: 6 August 2021 / Published: 16 August 2021
The dynamics of polymer chains in the polymer/solid interphase region have been a point of debate in recent years. Its understanding is the first step towards the description and the prediction of the properties of a wide family of commercially used polymeric-based nanostructured materials. Here, we present a detailed investigation of the conformational and dynamical features of unentangled and mildly entangled cis-1,4-polybutadiene melts in the vicinity of amorphous silica surface via atomistic simulations. Accounting for the roughness of the surface, we analyze the properties of the polymer chains as a function of their distance from the silica slab, their conformations and the chain molecular weight. Unlike the case of perfectly flat and homogeneous surfaces, the monomeric translational motion parallel to the surface was affected by the presence of the silica slab up to distances comparable with the extension of the density fluctuations. In addition, the intramolecular dynamical heterogeneities in adsorbed chains were revealed by linking the conformations and the structure of the adsorbed chains with their dynamical properties. Strong dynamical heterogeneities within the adsorbed layer are found, with the chains possessing longer sequences of adsorbed segments (“trains”) exhibiting slower dynamics than the adsorbed chains with short ones. Our results suggest that, apart from the density-dynamics correlation, the configurational entropy plays an important role in the dynamical response of the polymers confined between the silica slabs. View Full-Text
Keywords: atomistic simulations; interphase; polymer dynamics; films; rough silica interfaces atomistic simulations; interphase; polymer dynamics; films; rough silica interfaces
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MDPI and ACS Style

Bačová, P.; Li, W.; Behbahani, A.F.; Burkhart, C.; Polińska, P.; Doxastakis, M.; Harmandaris, V. Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations. Nanomaterials 2021, 11, 2075. https://doi.org/10.3390/nano11082075

AMA Style

Bačová P, Li W, Behbahani AF, Burkhart C, Polińska P, Doxastakis M, Harmandaris V. Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations. Nanomaterials. 2021; 11(8):2075. https://doi.org/10.3390/nano11082075

Chicago/Turabian Style

Bačová, Petra, Wei Li, Alireza F. Behbahani, Craig Burkhart, Patrycja Polińska, Manolis Doxastakis, and Vagelis Harmandaris. 2021. "Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations" Nanomaterials 11, no. 8: 2075. https://doi.org/10.3390/nano11082075

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