Strain induced crystallization of polymers at and above the crystallization temperature by coarse-grained simulations

Autor: Ronald Blaak, Germain Clavier, Florent Goujon, Alain Dequidt, Julien Devémy, Benoit Latour, Hemanth Nagaraj, Nicolas Martzel, Sébastien Garruchet, Etienne Munch, Patrice Malfreyt

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 154 (23), pp.234902. ⟨10.1063/5.0050562⟩
Journal of Chemical Physics, 2021, 154 (23), pp.234902. ⟨10.1063/5.0050562⟩

We examine the behavior of short and long polymers by means of coarse-grained computer simulations of a by-polyvinyl alcohol inspired model. In particular, we focus on the structural changes in the monomer and polymer scales during cooling and the ap

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3546aabd77676d97097f1d34c208058
https://hal.archives-ouvertes.fr/hal-03264435

Molecular Damage Detection in an Elastomer Nanocomposite with a Coumarin Dimer Mechanophore

Autor: Bobin Lee, Marc Couty, Constantine Y. Khripin, Gregory R. Gossweiler, Stephen L. Craig, Yudi Zhang, Ethen Thomas Lund, Zhenbin Niu, Etienne Munch

Publikováno v: Macromolecular rapid communications. 42(1)

Molecular force probes that generate optical responses to critical levels of mechanical stress (mechanochromophores) are increasingly attractive tools for identifying molecular sites that are most prone to failure. Here, a coumarin dimer mechanophore

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e21ba9ed1e796cdbf489634be780f35
https://pubmed.ncbi.nlm.nih.gov/32761960

A Multiscale Modelling Approach for the Design of new Polymer Materials

Autor: Sébastien Garruchet, Nicolas Seeboth, Benoit Latour, Patrice Malfreyt, Alain Dequidt, Ronald Blaak, Nicolas Martzel, Etienne Munch

Publikováno v: 30th European Symposium on Computer Aided Process Engineering
30th European Symposium on Computer Aided Process Engineering, pp.25-30, 2020, ⟨10.1016/B978-0-12-823377-1.50005-7⟩
ESCAPE30, 30th European Symposium on Computer Aided Process Engineering
ESCAPE30, 30th European Symposium on Computer Aided Process Engineering, Aug 2020, Milan, Italy

We report examples of industrial interests for which only multi-scale simulations are able to provide bridges between consecutive scales. We focus here on the transfer of information between the atomic and mesoscopic scales. We treat the impact of th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3442dbc5e323c4127a49b1a29f08b19a
https://hal.archives-ouvertes.fr/hal-03109551

Complex dependence on the elastically active chains density of the strain induced crystallization of vulcanized natural rubbers, from low to high strain rate

Autor: Nicolas Candau, Catherine Gauthier, Jean-Marc Chenal, Laurent Chazeau, Etienne Munch

Publikováno v: Polymer
Polymer, Elsevier, 2016, 97, pp.158-166. ⟨10.1016/j.polymer.2016.05.020⟩

cited By 1; International audience; Strain Induced Crystallization (SIC) of Natural Rubbers (NR) with different network chain densities (ν) is studied. For the weakly vulcanized rubber, the melting stretching ratio λm at room temperature is the low

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81c1c386ced03f3cc0f24a2c5ef98168
https://doi.org/10.1016/j.polymer.2016.05.020

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

Publikováno v: 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⟩

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 or

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07c53b061a4829eeb613131233e710b0
https://doi.org/10.1063/1.5115148