MINEQL program

Schecher, W. D. and D.C. McAvoy, 1994, MINEQL+, A Chemical Equilibrium Program for Personal Computers, User s Manual, version 3.0. Environmental Research Software, Inc., Hallowell, ME. 

Westall, J. C., J. L. Zachary and F. F. M. Morel, 1976, Mineql, a computer program for the calculation of chemical equilibrium composition of aqueous systems. Technical Note 18, R. M. Parsons Laboratory, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA. 

MCB MCC MINEQL MOX MSWI p,-SXRF MW Microwave burn-out Materials Characterization Center Mineral equilibria (computer program) Mixed-oxide (fuel) Municipal solid waste incinerator Synchrotron-based X-ray microfluorescence Magnox waste glass (British Nuclear Fuel Public Ltd. Company)... 

Westall, J. C. Zachary, J. L. and Morel, F. M. M. "MINEQL A Computer Program for the Calculation of Chemical Equilibrium Composition of Aqueous Systems" Technical Note No. 18 Dept, of Civil Engineering, M. I. T. Cambridge, Massachusetts, 1976. 

There are two alternatives available for calculating the surface species distribution in a sample or a mixed electrolyte solution. One approach is the solution equilibrium computer program MINEQL (32) as modified to include surface species by Davis al. (17). The surface species distribution is calculated by simultaneously solving the equations for charge, potential, total surface sites and individual surface species. 

Ionization of the oxide/water interface and the resultant electrical double layer have been studied intensively by a variety of techniques within the last decade. Although many electrical double layer and adsorption models have been proposed, few are sufficiently general to consider surface equilibria in complex electrolyte solutions. Recently we proposed a comprehensive adsorption model for the oxide/water interface which can simultaneously estimate adsorption density, surface charge, and electro-kinetic potential in a self-consistent manner (jL, 2, 3). One advantage of the model was that it could be incorporated within the computer program, MINEQL ( ), by adding charge and mass-balance equations for the surface. 

These were calculated from the analytical solution compositions given in Table III using the computer program MINEQL (Westall, Zachary and Morel (17)) with stability constants selected from Kartell and Smith (18). MINEQL corrects for all hydrolysis and complexation and for computed ionic strength. The resulting values of KgQ are listed in Table III. The solubility data reported by Cameron (15) were rejected because our calculations showed his solutions to be much oversaturated with respect to HgO. 

Westall, J.C., Zachary, J.L., and Morel, F.M.M., MINEQL, a computer program for the calculation of chemical equilibrium compositions of aqueous solutions. Dept. Civil Engin., Mass. Inst. Tech., Note No. 18, 91 p. (1976). 

Program Name EQUIL EQ3 GEOCHEM lONPAIR MINEQL2 MIRE MINEQL/ REDEQL2 REDEQL2 SEAWAT SOLMNEQ WATEQF WATEQ2 WATSPEC SIAS/ COMICS... 

Schecher W. D. and McAvoy D. C. (1991) MINEQL+ A Chemical Equilibrium Program for Personal Computers, user s manual ver. 2.1. Edgewater, MD, Environ. Res. Software. 

For most multiligand systems, the calculations can be carried out easily with the help of computer programs, for example, MINEQL (Westall et al., 1976) or MICROQL (Westall, 1986). The total concentrations of the components (e.g., Pb, C03, etc. of Tableau 6.4a) and the stability constants of the complex species (as illustrated by the log K vector in Tableau 6.4a) are the inputs for such programs. 

ScHEciiER, W. D., and D. C. McAvoy. 1991. MINEQL A chemical equilibrium program for personal computers. User s manual ver. 2.1. Edgewaler, MD Envir. Research Software. 

Jackson, A. P., and Alloway, B. J. (1991). The bioavailability of cadmium to lettuce and cabbage in soils previously treated with sewage sludges. Plant Soil 132, 179-186. James, R. O., and Parks, G. A. (1978). Application ofthe Computer Program MINEQL to... 

The NEA Data Bank maintains a library of computer programs in various areas. This includes geochemical codes such as PHREEQE, EQ3/6, MINEQL, MINTEQ and PHRQPITZ, in which chemical thermodynamic data like those presented in this book are required as the basic input data. These computer codes can be obtained on request from the NEA Data Bank. 

Many different geochemical programs exist which address some of the processes and complications previously mentioned. A few of the programs currently available and commonly used include PATH and it s modified versions U-2), SOLMNEQ and it s modified versions (1-4), WATEQ and it s modified versions (1- -7), MINEQL (S), EQ3/EQ6 PHREEQE (12), GEOCHEM... 

The method is based on the chemical equilibrium program MINEQL (2), modified to include the coulombic energy of adsorption caused by the charged surface. First the principles of MINEQL are presented through a short example from solution chemistry and then the extension of the method to the constant-capacitance double-layer model of the surface/solution interface used by Stumm, Schindler, and co-workers (3,4) is demonstrated. Finally, the use of the method in the triple-layer site-binding model introduced by Yates, Levine, and Healy (5), and used by Davis, James, and Leckie (6), is shown. In each case the mathematics are described in suflBcient detail to be reproducible. 

Westall, J. Zachary, J. L. Morel, F. MINEQL, a Computer Program... 

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