MINEQL, chemical equilibrium 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. 

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. 

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. 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. 

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). 

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... 

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