Kirkwood-Buff integrals of aqueous alcohol binary mixtures.
The Kirkwood-Buff integrals of some binary aqueous alcohol mixtures are computed from the available vapor pressure measurements and compared with previous results as well as small angle neutron scattering experiments. The emphasis of the present report is on accuracy of the results that can be achieved by these two different types of measurements. This seems to be needed, mainly in view of the discrepancies between the various published results, as shown herein. It is argued that agreement in peak positions is more important than that in magnitude. In general, very good agreement is obtained by both methods, and sources of disagreements are discussed. The issue of the computer simulations of aqueous systems and the problematics related to correlations, microheterogeneity, and consequently the Kirkwood-Buff integrals are equally discussed herein.
Perera
A
A
Laboratoire de Physique Théorique des Liquides (UMR CNRS 1600), Université Pierre et Marie Curie, 4 Place Jussieu, F75252 Paris Cedex 05, France. aup@lptl.jussieu.fr
Sokolić
F
F
Almásy
L
L
Koga
Y
Y