THE NUMERICAL SOLUTION OF THE CHEMICAL EQUILIBRIUM PROBLEM
RAND CORP SANTA MONICA CA
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In physical chemistry, the chemical equilibrium problem is the problem of determining the distribution of chemical species that minimizes the free energy of a system while conserving the mass of each of the chemical elements. The reactions occurring within the chemical system may be quite complex. However, in a great number of cases, the mathematical statement of the problem can be simplified to a particular mathematical form AD-605 316 and Dantzig and DeHaven, J. Chem. Phys. 362620-2627 1962 involving the minimization of a nonlinear objective function over a set of linear constraints. This Memorandum presents the numerical solution of the chemical equilibrium problem by describing methods for starting the solution when an initial estimate is not available, and for improving an initial estimate to make it feasible. It presents a firstorder method and a second-order method for solving the chemical equilibrium problem in the context of the linearlogarithmic programming problem AD-407 547 and provides convergence criteria for the majority of problems of this type that are likely to be attempted.
- Physical Chemistry