Reparametrization of vdW parameters between Water and CO2 force fields using solvation free energy in “Structural and interfacial properties of the CO2-in-water foams prepared with Sodium Dodecyl Sulfate (SDS): A Molecular Dynamics Simulation study”

Published: 20-11-2020| Version 1 | DOI: 10.17632/78fvhhscy8.1
Contributors:
José G. Parra,
Peter Iza,
Hector Dominguez,
Yosslen Aray,
Ximena Zarate,
Eduardo Schott

Description

Reparametrization of vdW parameters between Water and CO2 force fields were performed using solvation free energy. New parameters of Force Fields were used in the determination of the solubility of the CO2 in water.

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