MINEQL, computer program

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. 

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... 

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. 

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). 

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. 

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. 

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

The difficulties of experimentally determining the speciation of actinides present at very low concentrations in natural waters have encouraged the use of computer simulations, based on thermodynamic data, as a means of predicting their speciation and hence their environmental behaviour. The use of modelling techniques to describe the speciation, sorption, solubility and kinetics of inorganic systems in aqueous media has been reviewed in the papers given at an international conference in 1978. Both chemical equilibrium models, exemplified by computer programs such as MINEQL and SOLMNQ, and dynamic reaction path models, exemplified by EQ6, have been developed. Application of the equilibrium models to radioactive waste disposal... 

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. 

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. 

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. 

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