Abstract
Molecular dynamics simulations of infinitely dilute aqueous solutions of butane and octane were conducted in both the subcritical and supercritical regions. The free energy of hydration of each alkane species was calculated and compared with predictions from a recently proposed equation of state. The results suggest that near the critical temperature of water (along a given isobar), the trends in the free energy of hydration for a series of acyclic alkanes reverse with increasing temperature. This implies that larger chains (such as octane) have a greater solubility than smaller chains (such as butane). The effects of alternative combining rules other than the standard Lorentz−Berthelot relationships on the free energy of hydration were also examined.
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