Extended hydrates interaction model: Hydrate formation and the energetics of binary homogeneous nucleation

Summarization: The classical hydrates interaction model presented by Jaecker-Voirol etal. is extended into systems where the gas-phase number concentrations of acid and water molecules are of the same order of magnitude. Besides the sulfuric acid–water system, the hydrogen iodide–water and the nitric acid–water systems are considered. The distribution Nh,k of hydrates containing h water and k acid molecules has been calculated as a function of relative humidity and relative acidity. An extended formula for the Gibbs free energy of droplet formation is derived. The fraction of free molecules to the total number of molecules (free molecules+hydrates) is solved numerically and therefore the equilibrium constants of hydrate formation are not needed. Hydrate formation often has a significant effect on energetics of nucleation in the acid–water systems and the extended hydrates interaction model represents a definite improvement over the older hydrates interaction model.Παρουσιάστηκε στο: The Journal of Chemical Physic