Simulation of the carbon dioxide hydrate-water interfacial energy

Jesús Algaba, Esteban Acuña, José Manuel Míguez, Bruno Mendiboure, Iván M. Zerón, Felipe J. Blas, J. Colloid Interface Sci., 2022, 623, 354 – 367

We find that simulations provide an interfacial energy value, at coexistence conditions, consistent with the experiments from its thermodynamic definition. Our calculations are reliable since are based on the use of two molecular models that accurately predict: (1) The ice-water interfacial free energy; and (2) the dissociation line of carbon dioxide hydrates. Computer simulation predictions provide alternative but reliable estimates of the carbon dioxide interfacial energy. Our pioneering work demonstrates that is possible to predict interfacial energies of hydrates from a truly computational molecular perspective and opens a new door to the determination of free energies of hydrates.