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Hybrid polarizable simulations of a conventional hydrophobic polyelectrolyte. Toward a theoretical tool for green science innovation

Abstract : Hybrid modeling approaches based on all-atom force fields to handle a solute and coarse grained models to account for the solvent are promising numerical tools that can be used to understand the properties of large and multi components solutions and thus to speed up the development of new industrial products that obey the standard of green and sustainable chemistry. Here we
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https://hal.archives-ouvertes.fr/hal-03366342
Contributor : Michel Masella Connect in order to contact the contributor
Submitted on : Tuesday, October 5, 2021 - 4:08:13 PM
Last modification on : Saturday, October 9, 2021 - 4:01:42 AM

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Michel Masella, Alina Crudu, Fabien Léonforté. Hybrid polarizable simulations of a conventional hydrophobic polyelectrolyte. Toward a theoretical tool for green science innovation. Journal of Chemical Physics, American Institute of Physics, 2021, 155 (11), pp.114903. ⟨10.1063/5.0056508⟩. ⟨hal-03366342⟩

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