On Reproducibility of the Results of Vapor Pressure Modeling for Alkyl Halide + Alcohol Solutions

Abstract

The paper simulates the concentration dependence of vapor pressure above systems on the composition of liquid phases using a cluster model for mixtures of alkyl halides and alcohols. Initial data are concentration dependences of excess molar properties of solutions. The model scope is solutions of non-electrolytes whose deviations from ideality are caused by predominant association of one component of the solution. Model equation parameters are the mathematical expectation of associate distribution in the standard state and variance of association number. Developed modeling method requires filtering out local minima of objective function which do not have physical meaning. Use of global optimization methods to map local minima requires study of reproducibility of results. To assess the reproducibility of the method, the results of modeling the dependencies of vapor pressure in different search areas are compared. It has been established that the solutions obtained using various methods are in good agreement and describe the results with acceptable accuracy. The model equation parameters are well reproduced as the search area varies. Changes in the parameter values of the cluster model equations in the studied temperature range correspond to patterns of association in systems prone to hydrogen bonding formation

Please cite this article in English as:

Mitrofanov M.S., Grishkina M.P., Ananyeva E.A., et al. On reproducibility of the results of vapor pressure modeling for alkyl halide + alcohol solutions. Herald of the Bauman Moscow State Technical University, Series Natural Sciences, 2024, no. 4 (115), pp. 93--108 (in Russ.). EDN: UQMUSU

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