Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
84 (1986), S. 5787-5795
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Numerical methods for the iterative solution of multireaction chemical equilibrium problems often diverge. The task is to find an initial estimate of the solution which is close enough to the actual value to guarantee convergence. The proposed algorithm first selects a set of reactions with equilibrium constants less than unity and then recalculates the initial composition of the mixture so that the extent of reaction vector ξ will be small and positive. The second-order numerical procedure is fast and convergent because it starts with a composition which lies close to the solution.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.449888
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