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In silico prediction of molecular volumes, heat capacities, and temperature-dependent densities of ionic liquids

Ulrich P. R. M. Preiss, Auteur ; John M. Slattery, Auteur ; Ingo Krossing, Auteur |

Dans Industrial & engineering chemistry research (Vol. 48 N°4, Février 2009)

We present a fast and reliable general estimation of the heat capacity, Cp, and temperature-dependent density, ρ, of ionic liquids, based on a new in silico method to calculate the molecular volume, Vm. The knowledge of Vm allows the prediction [...]

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