A quantum chemical model for assessment of the temperature dependence in monolayer formation of amphiphiles at the air/water interface

Abstract

In the present study it is shown that parameters used in the framework of the model for the assessment of the threshold temperature of spontaneous clusterization of nonionic amphiphiles at the air/water interface (T^Cl) are independent of the amphiphile type used in the developed schemes. The temperature dependence of the clusterization Gibbs' energies of alkyl amides, α-amino acids and 2-hydroxycarboxylic acids obtained in the framework of several schemes is listed. The exploited schemes differ from each other by the degree of their theoretical validity. The values of the clusterization threshold temperature for substituted alkanes can be described by a fractionally linear function versus the number of CH⋯HC interactions in the framework of the simplest scheme taking into account the found corrections and agree well with available experimental data.