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New Integration Techniques for Chemical Kinetic Rate Equations. I. Efficiency Comparison

 

作者: KRISHNAN RADHAKRISHNAN,  

 

期刊: Combustion Science and Technology  (Taylor Available online 1986)
卷期: Volume 46, issue 1-2  

页码: 59-81

 

ISSN:0010-2202

 

年代: 1986

 

DOI:10.1080/00102208608959792

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

A comparison of the efficiency of several recently developed numerical techniques for solving chemical kinetic rate equations is presented. The solution procedures examined include two general-purpose codes, EPISODE and LSODE, developed as multipurpose differential equation solvers, and three specialized codes, CHEMEQ, CREK1D, and GCKP84, developed specifically for chemical kinetics. The efficiency comparison is made by applying these codes to two practical combustion kinetics problems. Both problems describe adiabatic, constant-pressure, gas-phase chemical reactions and include all three combustion regimes: induction, heat release, and equilibration. The comparison shows that LSODE is the fastest routine currently available for solving chemical kinetic rate equations. An important finding is that an iterative solution of the algebraic enthalpy conservation equation for temperature can be significantly faster than evaluation of the temperature by integration of its time derivative. Significant increases in computational speed are realized by updating the reaction rate constants [k=ATNexp(—E/RT)] only when the temperature change exceeds an amount AT that is problem dependent. Δh approximate expression for the automatic evaluation of ΔT is presented and is shown to result in increased computational speed

 

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