05 Apr Impact of the Force Field on the Calculation of Density and Surface Tension of Epoxy–Resins Back to Sci. Publications

Posted at 14:46h in Surface modification by Clementine

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AUTHORS

M.Orselly, C.Richard, J.Devémy, A.Bouvet-Marchand, A.Dequidt, C.Loubat and P.Malfreyt

JOURNAL

The Journal of Physical Chemistry B, 127, 11, 2617–2628

DATE

14th March 2023

PRODUCTS

SP-9S-5-005 >

ABSTRACT

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.