Machine computation of equilibrium concentrations-some practical considerations.
The calculation of equilibrium concentrations in solution by means of seven published computer programs is critically evaluated. Six equilibrium systems were chosen to illustrate the capabilities of these programs. It was found, in general, that the choice of algorithm determines the efficiency of program execution. In all cases studied the problems were most rapidly solved by a modified Newton-Raphson approach that employs Choleski factoring.
Leggett
D J
DJ
University of Toronto, Erindale College, Mississauga, Ontario, Canada.