[gmx-users] excess chemical potential

Thomas Koller koller-thomas at gmx.de
Sun Feb 27 15:02:40 CET 2011


I want to calculate the excess chemical potential of one dissolved molecule within an liquid system. The excess chemical potential should be delta G. The equation for delta G is given in manual:

With -fee an estimate is calculated for the free-energy difference with an ideal gas state:
Delta G = G(N,p,T) - G idgas(N,p,T) = kT ln < e(Upot/kT) >

What is the meaning of this Upot? Does it describe the interaction energy of the dissolved gas what I need for the calculations. Or do I need the two values for delta G with 1 molecule gas and without it to calculate the Henry constant with delta G?


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