Specifications For A New Jacobian Package For The Rand Chemical Equilibrium Program

Shapley, Marian
Cutler, Leola
DeHaven, James
Shapiro, Norman
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Rand Corporation
This Memorandum contains specifications for a new Jacobian package intended for use with RAND'S chemical equilibrium program. The new package has a much greater scope than the earlier version in that it (1) provides for computation of Jacobians that reflect changes not only in amounts of input and in the free energy parameters, as in the earlier package, but also in the detached coefficients of the mass balance matrix and in all of the components of a given species; (2) permits selection of one, a few, or all of the partial derivatives of any of the above kinds; and (3) permits evaluation of the effect of these changes not only on the mole number, compartment totals, and mole fractions of the solution, but also on logarithmic versions of these variables.
Specifications , Jacobian Package , Equilibrium Program