Impact of the Force Field on the Calculation of Density and Surface Tension of Epoxy–Resins - Institut de Chimie de Clermont-Ferrand Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry B Année : 2023

Impact of the Force Field on the Calculation of Density and Surface Tension of Epoxy–Resins

Résumé

The molecular simulation of interfacial systems is a matter of debate because of the choice of many input parameters that can affect significantly the performance of the force field of reproducing the surface tension and the coexisting densities. After developing a robust methodology for the calculation of the surface tension on a Lennard-Jones fluid, we apply it with different force fields to calculate the density and surface tension of pure constituents of epoxy resins. By using the model that best reproduces the experimental density and surface tension, we investigate the impact of composition in mass fraction on uncured epoxy resins and the effects of degree of cross-linking on cured resins.
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licence : CC BY - Paternité

Dates et versions

hal-04049687 , version 1 (28-03-2023)

Identifiants

Citer

Mathilde Orselly, Cécile Richard, Julien Devémy, Agathe Bouvet-Marchand, Alain Dequidt, et al.. Impact of the Force Field on the Calculation of Density and Surface Tension of Epoxy–Resins. Journal of Physical Chemistry B, 2023, 127 (11), pp.2617-2628. ⟨10.1021/acs.jpcb.2c09087⟩. ⟨hal-04049687⟩
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