Desenvolvimento computacional de novas metodologias de calculos para propriedades termodinamicas




The objective of this work is the FORTRAN implementation of modern techniques, such as: the interval analysis, simulation and optimization Monte Carlo and neural network. These techniques were used for the computational development of new ca1culation methodologies for the prediction of thermodynamic properties, for determination of azeotropy points of multicomponent mixtures, for determination of thermodynamic properties through the equation of state of Lennard-Jones and for determination of Lennard-Jones and Stockmayer potential parameters. Besides, an extension of CSGC group contribution method was developed, in order to ca1culate the critical properties and the vaporization enthalpy. In the interval analysis, starting from the basic concepts of the interval theory, the computing codes for the arithmetic and topologycal operations, interval functions and interval Newton method were developed. The Monte Carlo integration and the neural network were used for treating the ensemble NVT for the determination of the thermodynamic properties for fluids of Lennard-Jones. The method of functional group contribution was divided in two parts: in the first one, two polynomial expressions were proposed for the determination of the critical properties (temperature and pressure) through the group contribution of the CSGC method; in the second part, a hybrid procedure was developed for evaluation of the vaporization enthalpy. The Monte Carlo optimization was used in the development of an adaptive algorithm for the determination of all azeotropic points of a multicomponent mixture and for the determination of the Lennard-Jones and Stockmayer potential parameters, starting from the experimental data of the second virial coefficient. Finally, some ca1culation examples are shown using the developed methodologies


equações de estado azeotropo metodo de monte carlo analise de intervalos (matematica) teoria molecular

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