Thermodynamics of two-dimensional cluster formation at the water/air interface. A quantum chemical approach

摘要

In the framework of the parametric method 3 quantum chemical approximation reasonable values are obtained for the thermodynamic characteristics of the cluster formation for the fatty alcohol series C_nH_(2n+1)OH (n=8-16) with various structures at the air/water interface. The calculated values of the enthalpy, the entropy and the Gibbs energy for the formation of a definite cluster structure can be satisfactorily represented by a linear dependence on the number of CH_2 groups in the alcohol molecule. The data obtained from the surface pressure-area isotherms are in qualitative, and for the Gibbs energy also in quantitative, agreement with the results of the quantum chemical calculations.