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- Title
Globally convergent computation of chemical equilibrium composition.
- Authors
Patil, Sunil; Aiyer, R. C.; Sharma, K. C.
- Abstract
We report the Newton–Raphson based globally convergent computational method for determination of chemical equilibrium composition. In the computation of chemical equilibrium composition, an appearance of nonpositive value of number of moles of any component leads to discrepancy. The process of conditional backtracking and adaptive set of refining factors for Newton–Raphson steps are employed to resolve the problem. The mathematical formulation proposed by Heuze et al. (J Chem Phys <BIBR>1985</BIBR>, 83, 4734) has been solved using proposed computational method, instead of empirical iterative formulation, as proposed by them. Results for the same numerical example, used by Heuze et al. (J Chem Phys <BIBR>1985</BIBR>, 83, 4734) and White et al. (J Chem Phys <BIBR>1958</BIBR>, 28, 751) are presented in addition to decomposition of Cyclotrimethylenetrinitramine for fixed temperature and pressure. It is observed that the proposed method is efficient and globally convergent. An even noteworthy finding is that the set of refining factors can be chosen from the range 0.1 to η, where η may be greater than one depending on how smoothly system of nonlinear equations is dependant on corresponding variable. Related analysis and results are discussed. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008
- Subjects
CHEMICAL equilibrium; NEWTON-Raphson method; ITERATIVE methods (Mathematics); CHEMICAL equations; PHYSICAL &; theoretical chemistry
- Publication
Journal of Computational Chemistry, 2008, Vol 29, Issue 7, p1032
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.20858