Solvation processes in steam: Ab initio calculations of ion–solvent structures and clustering equilibria

Hydrothermal Processes: The Development of Geochemical Concepts in the Latter Half of the Twentieth Century

“…In the 1990s, Tony Lasaga of Yale University and coworkers introduced the application of ab initio calculations to the study of mineral-water interactions, atmospheric chemistry and geochemistry (see references in Lasaga, 1998) . These ab initio results and statistical mechanical calculations predict stabilities with useful accuracy (Rickard and Luther, 2006;Lemke and Seward, 2008;Sherman, 2011) . Calculated stabilities have been made by faster computers so that the results can now supplant those based directly on solubility measurements, especially where the modelling is confirmed by spectral data .…”

“…Experiments with magnetite proved that FeCl 2 is gas-soluble enough to be vapour-transported (Simon et al, 2004), similarly with copper sulphides by Cu(HS) 2 - (Etschmann et al, 2010) and also with 65 Cu fractionation to be vapour-carried (Rempel et al, 2012 (Lemke and Seward, 2008) . Altogether, the vapour phase now must be viewed as a fluid capable of hydrothermally transporting important quantities of ore components (Heinrich et al ., 1999) .…”

“…3). tools is that hydrated free aqueous ions and molecules bond into clusters whose dominance affects the kinetics of dissolution and crystallisation (Casey and Swaddle, 2003;Rickard and Luther, 2006;Lemke and Seward, 2008) . Clustering must speed both types of these reactions .…”

Rigorous Analysis of Non-Ideal Solubility of Sodium and Copper Chlorides in Water Vapor Using Pitzer-Pabalan Model

“…Now consider an ideal gas of very large salt-free water clusters (m = 0, n 1). Each such cluster can be treated as a droplet of liquid water [19][20][21] and therefore the partial Gibbs free energy for a mole of large (0, n)-clusters can be written as…”