Computer simulation of processes involving multicomponent multiphase equilibria

Download

index.pdf

Date

2016

Author

Aras, Mustafa Serdal

Metadata

Show full item record

Item Usage Stats

210
views

169
downloads

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

Collections

Graduate School of Natural and Applied Sciences, Thesis

Suggestions

OpenMETU
Core

Artificial neural network estimator design for the inferential model predictive control of an industrial distillation column Bahar, A; Özgen, Canan; Leblebicioğlu, Mehmet Kemal; Halıcı, Uğur (2004-09-15) An inferential control methodology, that utilizes an artificial neural network (ANN) estimator for a model predictive controller (MPC), is developed for an industrial multicomponent distillation column. In the control of product compositions by a feedback control system, because of the difficulty of on-line measurements of compositions, temperature measurements can be utilized. The selection of the temperature measurement points for the inferential control is done by the help of singular value decomposition...
Numerical simulation of laminar reaction flows Tarhan, Tanıl; Selçuk, Nevin; Department of Chemical Engineering (2004) Novel sequential and parallel computational fluid dynamic (CFD) codes based on method of lines (MOL) approach were developed for the numerical simulation of multi-component reacting flows using detailed transport and thermodynamic models. Both codes were applied to the prediction of a confined axisymmetric laminar co-flowing methane-air diffusion flame for which experimental data were available in the literature. Flame-sheet model for infinite-rate chemistry and one-, two-, and five- and ten-step reduced fi...
An empirical method for the second viral coefficients of non-standard fluids Kis, Konrad; Orbey, Hasan (Elsevier BV, 1989-9) A new empirical method is proposed for the extension of Pitzer-Curl type correlations of the second virial coefficient to non-standard fluids as define
SIMULATION OF ELECTRON-DIFFRACTION PATTERNS OF ALLOYS WITH ORIENTED PRECIPITATES AKBAY, T; Aydınol, Mehmet Kadri; BOR, AS (1994-06-01) A computer program has been developed to simulate the complicated electron diffraction patterns of alloys consisting of an underlying matrix phase in which are embedded various crystallographically oriented precipitates. These precipitates consist of different variants each with a specific orientation relationship to the underlying matrix. The program is designed to calculate the number of possible variants and the specific orientation of each variant using a general orientation relationship input by the us...
A dft study of ethylene adsorption and hydrogenation mechanisms on nickel Yılmazer, Nusret Duygu; Önal, Işık; Department of Chemical Engineering (2010) Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d,p) in Gaussian‘03 software. It was found that ethylene adsorbs molecularly on the Ni13 nanocluster with π adsorption mode. π adsorption mode is studied for the Ni10 (1 1 1), Ni13 (1 0 0) and Ni10 (1 1 0) surface cluster as well. Relative energy values were calculated as −50.86 kcal/mol, −20.48 kcal/mol, −32.44 kcal/mol and −39.27 kcal/mol for Ni13 nanocluster, Ni10 (1 1 1), Ni13 (1 0 0) and Ni10 (1 1 0) surface cluster models, respec...

Citation Formats

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