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Article Dans Une Revue Journal of Chemical Physics Année : 2024

Development of anisotropic force fields for homopolymer melts at the mesoscale

Alain Dequidt
Florent Goujon
Benoit Latour
Julien Devémy
Nicolas Martzel
Patrice Malfreyt

Résumé

With the aim of producing realistic coarse-grained models of homopolymers, we introduce a tabulated backbone-oriented anisotropic potential. The parameters of the model are optimized using statistical trajectory matching. The impact of grain anisotropy is evaluated at different coarse-graining levels using cis-polybutadiene as a test case. We show that, at the same time, tuning the aspect ratio of the grains can lead to a better density and structure and may reduce the unphysical bond crossings by up to 90%, without increasing the computation time too much and thereby jeopardizing the main advantage of coarse-grained models.
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Dates et versions

hal-04455468 , version 1 (13-02-2024)

Identifiants

Citer

Roland Leonel Nkepsu Mbitou, Alain Dequidt, Florent Goujon, Benoit Latour, Julien Devémy, et al.. Development of anisotropic force fields for homopolymer melts at the mesoscale. Journal of Chemical Physics, 2024, 160 (6), pp.064910. ⟨10.1063/5.0187040⟩. ⟨hal-04455468⟩
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