KINALC

(Fortran77 source file, 384 kbyte, version of 23th Sept, 2005)

Further files are available for CHEMKIN-III and CHEMKIN4 users

KINALC is a postprocessor to CHEMKIN based simulation programs. It has been interfaced to all programs of the CHEMKIN-II package (SENKIN, PREMIX, OPPDIF, PSR, SHOCK, and EQLIB), and most programs of the CHEMKIN-III package (SENKIN, PREMIX, OPPDIF, SHOCK, and EQUIL), and CHEMKIN4 package (Closed Homogeneous, Equilibrium, Flame speed calculator, Incident Shock, Opposed flow flame, Perfectly Stirred Reactor, Pre-mixed burner, Reflected Shock models), and also to the RUN1DL package. KINALC carries out three types of analysis: processing sensitivity analysis results, extracting information from reaction rates and stoichiometry, and providing kinetic information about the species. KINALC has a modular structure and can be easily extended by incorporating other methods for the analysis of reaction mechanisms and can be interfaced easily to other simulation programs.

Processing sensitivity analysis results

KINALC can extract the important pieces of information from the sensitivity results dumped by the simulation programs. It can also calculate the sensitivity of objective functions, formed from the concentrations of several species. The program can suggest a list of rate limiting steps. An advanced handling of sensitivity information is the principal component analysis of the sensitivity matrix. This eigenvector-eigenvalue analysis shows which parameters have to be changed simultaneously for a maximum change of the concentration of one or several species. The principal component analysis groups the parameters on the basis of their effect on the model output. This information is useful for uncertainty analysis, parameter estimation, experimental design, and mechanism reduction.

Extracting information from reaction rates and stoichiometry

KINALC can carry out rate-of-production analysis and gives a summary of important reactions. Importance of reactions can also be characterized by the sum of squares of normed reaction rate contributions. The matrix of normed reaction rate contributions can be considered as the sensitivity of reaction rates, and the principal component analysis of this matrix can be used for mechanism reduction. The program can calculate the fluxes of elements from species to species and the contribution of each reaction to these fluxes.

Redundant species and QSSA species

Reduction of the number of species can be based on the study of strength of kinetic connections among the species, calculated by the program. Species that are the least connected to the important species can be eliminated from the mechanism. KINALC can estimate the instantaneous error of QSSA species and thus enables the proper selection of QSSA species.

Options of KINALC

Principal component analysis of sensitivity matrix S

Heat of formation sensitivities of species

Uncertainty analysis

Sensitivity of the concentration of single species

Sensitivity of the concentration of a group of species

Identification of rate limiting steps

Importance of reactions (deduced from normed rate contributions)

Principal component analysis of matrix F

Rate-of-production analysis - detailed information

Rate-of-production analysis - brief information

Fluxes of elements

Kinetic connections among species

Lifetimes of species

Instantaneous QSSA error for single species

Instantaneous QSSA error for groups of species

Computational singular perturbation analysis

Intrinsic low dimensional manifolds

Mean thermodynamic properties

Explanation of the results

Input file generation for Fluxviewer visualisation tool

KINALC is a postprocessor to CHEMKIN-II programs SENKIN, PREMIX, OPPDIF, PSR, SHOCK, EQLIB, and RUN1DL; and to most programs of the CHEMKIN-III package (SENKIN, PREMIX, OPPDIF, SHOCK, and EQUIL); and to the most models of CHEMKIN4 package (Closed Homogeneous, Equilibrium, Flame speed calculator, Incident Shock, Opposed flow flame, Perfectly Stirred Reactor, Pre-mixed burner, Reflected Shock models).

How to use KINALC with the CHEMKIN-II package?

The source code of KINALC has to be compiled with subroutine cklib.f of the CHEMKIN-II package. In UNIX environment, the following command can be used:
f77 -o kx kinalc.f cklib.f

How to use KINALC with the CHEMKIN-III and CHEMKIN4 package?

If you use the CHEMKIN-III package on UNIX platforms (HP, SGI, IBM RISC, LINUX and SUN), you may use the UNIX version of KINALC that can be downloaded at the top of the page. We have not tested KINALC on these platforms.

For CHEMKIN-III and CHEMKIN4 users on Win32 platform, the following additional files are provided:
KINALC 2.0 (DOS/Windows version)
(Fortran77 source file, 384 kbyte, version of 23th Sept, 2005)

Macro file to compile KINALC with CHEMKIN-III
(1 kbyte, compiles the KINALC source file with the
libraries of the CHEMKIN-III package;
requires Compaq (Digital) Visual Fortran.

Macro file to compile KINALC with CHEMKIN4
(1 kbyte, compiles the KINALC source file with the
libraries of the CHEMKIN4 package;
requires Compaq (Digital) Visual Fortran.

Back to the Combustion Simulations Home Page