Development of a coarse-grain model for the description of the metal oxide-polymer interface from a bottom-up approach
| Autor: | Benoit Schnell, Etienne Munch, Julien Devémy, José G. Solano Canchaya, Ronald Blaak, Nicolas Seeboth, Sébastien Garruchet, Benoit Latour, Nicolas Martzel, Florent Goujon, Alain Dequidt, Patrice Malfreyt |
|---|---|
| Přispěvatelé: | Institut de Chimie de Clermont-Ferrand (ICCF), SIGMA Clermont (SIGMA Clermont)-Institut de Chimie du CNRS (INC)-Université Clermont Auvergne [2017-2020] (UCA [2017-2020])-Centre National de la Recherche Scientifique (CNRS), Centre de Technologie de Ladoux, Société Michelin, ANR-16-IDEX-0001,CAP 20-25,CAP 20-25(2016) |
| Rok vydání: | 2019 |
| Předmět: |
Surface (mathematics)
chemistry.chemical_classification Mesoscopic physics Materials science 010304 chemical physics Scale (ratio) Dissipative particle dynamics Oxide General Physics and Astronomy Polymer 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Chemical physics 0103 physical sciences Radius of gyration Development (differential geometry) [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Physical and Theoretical Chemistry ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2019, 151 (6), pp.064703. ⟨10.1063/1.5115148⟩ Journal of Chemical Physics, 2019, 151 (6), pp.064703. ⟨10.1063/1.5115148⟩ |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.5115148 |
| Popis: | We present a coarse-grained model for using dissipative particle dynamics simulations to study the interaction between cis-1,4 polybutadiene polymer chains and a metal oxide (Cu2O) surface at the mesoscopic scale. We employ a bottom-up approach in order to link the structural properties with their underlying molecular properties over a wide range of time and length scales. The parameterization of the model was realized using a recently developed Bayesian scheme that is based on trajectory matching of an atomistic description of the system. The model is used to investigate the local structure of polymers in a confined slab geometry by means of density profiles, radius of gyration, orientation with respect to the surface, and their adsorption. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|