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Article Dans Une Revue Journal of Physical Chemistry C Année : 2015

Multiscale modeling of the polymer-silica surface interaction: from atomistic to mesoscopic simulations.

Résumé

We propose here to investigate the interaction between cis-1,4 polybutadiene polymer chains and a silica surface. We opt for mesoscopic simulations in order to simulate the polymer chains onto significant length and time scales. We develop realistic coarse-grained (CG) models for this kind of interaction by using a bottom-up approach consisting of developing these effective CG models from atomistic simulations. We investigate then the structural and dynamical properties of polymer chains adsorbing onto a silica surface at different separation distances. We complete this work by studying the adsorption of free polymer chains onto the grafted silica surface as a function of the grafting density. The conformational and the dynamical properties of the free and grafted chains are then determined with respect to the surface coverage.
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Dates et versions

hal-01212240 , version 1 (06-10-2015)

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G. Maurel, F. Goujon, B. Schnell, P. Malfreyt. Multiscale modeling of the polymer-silica surface interaction: from atomistic to mesoscopic simulations.. Journal of Physical Chemistry C, 2015, 119, pp.4817-4826. ⟨10.1021/jp510979d⟩. ⟨hal-01212240⟩
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