Computational thermodynamics

So far in this chapter, mainly single reactions have been analyzed. The sole exception was the two-reaction problem in Sect. 9.8. Mass-action laws are inherently nonlinear, and almost always require numerical solution. As the number of simultaneous reactions increases, the method of computation based on the mass-action laws becomes prohibitively complex. A new approach is needed. The literature is replete with large codes with names such as THERMOCALC and PHREEQ. All utillize equilibrium determination based on minimization of the free energy of the system, including all possible reactions and all phases.

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