The equilibrium chemical reactions taken place in a converter reactor of the Khorasan Petrochemical Ammonia plant was studied using the minimization of Gibbs free energy method. In the minimization of the Gibbs free energy function the Davidon– Fletcher–Powell (DFP) optimization procedure using the penalty terms in the well-defined objective function was used. It should be noted that in the DFP procedure along with the corresponding penalty terms the Hessian matrices for the composition of constituents in the Converter reactor can be excluded. This, in fact, can be considered as the main advantage of the DFP optimization procedure. Also the effect of temperature and pressure on the equilibrium composition of the constituents was investigated. The results obtained in this work were compared with the data collected from the converter reactor of the Khorasan Petrochemical Ammonia plant. It was concluded that the results obtained from the method used in this work are in good agreement with the industrial data. Notably, the algorithm developed in this work, in spite of its simplicity, takes the advantage of short computation and convergence time.<\/p>\r\n","references":"[1] W.R., Smith, R.W., Missed, Strategies for Solving the Chemical\r\nEquilibrium Problem and an Efficient Micro Computer-Based\r\nAlgorithm, Can. J. Chem. Eng., 1988, 66, 591-598.\r\n[2] W.B., White, S.M., Johnson and G.B., Dantzig , Chemical Equilibrium\r\nin Complex Mixture, J. Chem. Phys., 1958, 28, 751-755.\r\n[3] W.B., White, W.D., Seider, Computation of Phase and Chemical\r\nEquilibrium, part 4: Approach to Chemical Equilibrium, AIchE, 1981,\r\n27, 3, 466-471.\r\n[4] J.H., Dluzniewski, B.S., Adler, Calculation of Complex Reaction and\/or\r\nPhase Equlibria Problems, Chem. Eng. Symp. Ser., 1972, 35, 4, 21-25.\r\n[5] R.A., Heidemann, Three Phase Equlibria Using Equation of State,\r\nAIchE, 1974, 20, 5, 847-855.\r\n[6] R., Gautam, W.D., Seider, Computation of Phase and Chemical\r\nEquilibrium, Part 1: Local and Constrained Minima in Gibbs free\r\nenergy, AIchE, 1979, 25, 6, 991-1006.\r\n[7] S., Jarungthammachote, A., Dutta, Equilibrium Modeling of\r\nGasification: Gibbs free Energy Minimization Approach and its\r\nApplication to Spouted bed and Spout- Fluid bed Gasifiers, AIchE,\r\n2007, 1-12.\r\n[8] Li, X., JR, Grace, CJ, Lim, A. P., Watkinson and A., Ergudenler,\r\nEquilibrium Modeling of Gasification: A free Energy Minimization\r\nApproach and its Application to a Circulating Fluidized Bed Coal\r\nGasifies. Fuel, 2001, 80, 195-207.\r\n[9] G., Schuster, G., Loffler, K., Weigl and H., Hofbauer, Biomass Steam\r\nGasification- An Extensive Parametric Modeling Study, Bioresour\r\nTechnol., 2001, 77, 19-71.\r\n[10] Li, X., JR, Grace, CJ, Lim, A. P., Watkinson, H. P., Chen and J. R., Kim,\r\nBiomass gasification in a circulating fluidized bed, Biomass Bioenerg.,\r\n2004, 26, 171-93.\r\n[11] G., Lantagene, B., Marcos, Computation of complex equilibrium by\r\nnonlinear optimization, Compute. Chem. Eng., 1988, 21, 6, 589-599.\r\n[12] Twigg M.V., Lywood, W.J., Lloyd, j. and Ridler, D.E., Catalyst\r\nHanbook, Wolfe Publishing, London, (1989).","publisher":"World Academy of Science, Engineering and Technology","index":"Open Science Index 25, 2009"}