Chain length effects on aqueous alkane solubility near the solvent's critical point

Free energy of hydration calculations for butane and octane were conducted at several state points. A relatively new method of performing the alkane i nsertion was used and it was found to perform quite well. Our preliminary s imulation results are in good agreement with the recent equation of state ( EOS) predictions of Yezdimer et al. [Chem. Geol. 164 (2000) 259] and sugges t that at near-critical conditions the isobaric solubility curves for a ser ies of alkane chain molecules may unexpectedly reverse. (C) 2001 Elsevier S cience B.V. All lights reserved.