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A program system for computer integration of multistep reaction rate equations using the gear integration method
Author(s) -
Stabler Robert N.,
Chesick John P.
Publication year - 1978
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550100505
Subject(s) - ibm , computer program , numerical integration , simplicity , computer science , direct integration of a beam , ibm pc compatible , key (lock) , software , programming language , engineering , mathematics , philosophy , materials science , computer security , structural engineering , epistemology , nanotechnology , mathematical analysis
A program system is described for the integration of the rate equations resulting from large systems of elementary reactions. The Gear integration method is used for this problem, which frequently may exhibit stiffness instability when other integration methds are employed. No usage of the quasi‐steady‐state approximation is necessary. Ease in varying the reaction mechanism and simplicity of input structure are coupled with efficient execution and minimal demands for program storage as key features. The input–output structure, method of operation, and implementation are summarized, along with core storage requirements and execution times for trials using an IBM 360/44 computer.