Abstract
AbstractAn algorithm, based on Jacobians and implemented on a microcomputer (IBM PC), is described for the derivation of expressions for first and second thermodynamic derivatives for complex systems, unrestricted, however, by (chemical) equilibrium constraints. The work has progressed through the design of two separate algorithms implemented by symbolic manipulation software. First, a thermodynamic derivation system, THERMODER1, was developed, aided by a symbolic mathematical system (muMATH‐83tm), together with its language of implementation (muSIMP), and certain user‐defined functions. THERMODER1 is capable of deriving expressions for first and second thermodynamic derivatives for simple systems (2 degrees of freedom, unrestricted). A second algorithm, THERMODER2, also implemented by the symbolic mathematical system, has been developed for both simple and complex (unrestricted) systems. THERMODER1 has been described previously, and THERMODER2 is described here. These algorithms are intended to be extended ultimately to chemical systems subject to equilibrium constraints. Examples, using THERMODER2, are given.
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