Computer simulation of processes involving multicomponent multiphase equilibria

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Date

2016

Author

Aras, Mustafa Serdal

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A computer program applicable for simulating the chemical processes involving multicomponent multiphase equilibria was developed. The assemblage of the equilibrium phases and their compositions were determined from Gibbs energy minimization. The thermodynamic state of the system was specified by assigning the temperature and pressure. The algorithm of the optimization routine was based on the minimization of the Gibbs energy. The minimization method was performed using the Lagrange’s method of undetermined multipliers. The Lagrangian function, L, was constructed in terms of the emphasized thermodynamic function, the Gibbs energy, G, which defines the state of the equilibrium of the system, and the necessary subsidiary, material balance conditions. Selected well-known systems were simulated and the solutions were compared with a popular commercial software, F*A*C*T (Facility for the Analysis of Chemical Thermodynamics).

Subject Keywords

Gibbs' free energy., Thermodynamics., Chemical processes., Chemical equilibrium.

URI

http://etd.lib.metu.edu.tr/upload/12619873/index.pdf
https://hdl.handle.net/11511/25534

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Graduate School of Natural and Applied Sciences, Thesis

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Citation Formats

M. S. Aras, “Computer simulation of processes involving multicomponent multiphase equilibria,” M.S. - Master of Science, Middle East Technical University, 2016.