Title
Development of a coarse-grain model for the description of the metal oxide-polymer interface from a bottom-up approach
Date Issued
14 August 2019
Access level
open access
Resource Type
research article
Author(s)
Dequidt A.
Garruchet S.
Latour B.
Martzel N.
Devémy J.
Goujon F.
Blaak R.
Schnell B.
Munch E.
Seeboth N.
Malfreyt P.
Publisher(s)
American Institute of Physics Inc.
Abstract
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.
Volume
151
Issue
6
Language
English
OCDE Knowledge area
Química física
Subjects
Scopus EID
2-s2.0-85070493769
Source
Journal of Chemical Physics
ISSN of the container
00219606
Sponsor(s)
This work was performed in SimatLab, a joint public-private laboratory dedicated to the modeling of polymer materials. This laboratory is supported by Michelin, Clermont Auvergne University (UCA), SIGMA Clermont, and CNRS. SimatLab acknowledges the support received from the Agence Nationale de la Recherche of the French government through the program “Investissements d’Avenir” (Grant No. 16-IDEX-0001 CAP 20-25). The authors would also like to thank Kevin Kempfer for valuable discussions about this work.
Sources of information:
Directorio de Producción Científica
Scopus