Abstract
The use of the high throughput European Grid Infrastructure, of the synergistic workflow-directed Grid Empowered Molecular Simulator, of the molecular polarizability driven formulation of the intermolecular interaction, has been exploited to the end of rationalizing the Sodium Docecyl Sulfate (SDS) catalyzed formation of methane clathrate hydrates. The mild distortion undergone by the SDS additive when interacting with CH4 in water solution still allows such molecule to act as a molecular stirrer and catalyze the caging of the solvent molecule around methane. On the contrary, this is not found to occur for CO2 because its strong interaction with the SDS molecule makes the additive fold and lose the stirring ability.
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Lago, N.F., Albertí, M., Laganà, A., Lombardi, A., Pacifici, L., Costantini, A. (2014). The Molecular Stirrer Catalytic Effect in Methane Ice Formation. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2014. ICCSA 2014. Lecture Notes in Computer Science, vol 8579. Springer, Cham. https://doi.org/10.1007/978-3-319-09144-0_40
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DOI: https://doi.org/10.1007/978-3-319-09144-0_40
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