0000000000713697

AUTHOR

F. Perez Pla

showing 3 related works from this author

OPKINE, a multipurpose program for kinetics

1991

The program OPKINE is presented for the study of reaction mechanisms and multicomponent analysis in dynamic conditions. This program is written in FORTRAN-77 for IBM 30/90 and VAX 8300 computers, and permits the simultaneous evaluation of both rate constants and initial reagent concentrations or, alternatively, rate constants and sensitivities. Up to 20 kinetic curves, with up to 400 points each, can be treated to evaluate up to 40 parameters. Integration of the system of differential equations is performed by means of the Runge–Kutta–Fehlberg method. OPKINE is provided with the Simplex, and modified versions of the Davidon–Fletcher–Powell and Gauss–Newton–Marquardt optimization methods. A …

Computational MathematicsReaction rate constantSimplexSystem of differential equationsComputer scienceReagentMonte Carlo methodKineticsOptimization methodsApplied mathematicsGeneral ChemistryKinetic energyAlgorithmJournal of Computational Chemistry
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Stiffness-Adaptive Taylor method for the integration of non-stiff and stiff kinetic models

1992

A systematic derivation procedure that greatly facilitates the application of the Taylor method to the integration of kinetic models is developed. In addition, an algorithm that gives the integration step as a function of the required level of accuracy is proposed. Using the Taylor method, application of this algorithm is immediate and largely reduces the integration time. In addition, a new method of integration of kinetic models, whose most important feature is the self-adaptability to the stiffness of the system along the integration process, is developed. This “stiffness-adaptive” Taylor method (SAT method) makes use of several algorithms, combining them to meet the particular requireme…

Time delay and integrationProcess (engineering)MathematicsofComputing_NUMERICALANALYSISStiffnessGeneral ChemistryFunction (mathematics)Kinetic energyDerivation procedureComputational MathematicsTaylor methodFeature (computer vision)medicinemedicine.symptomAlgorithmMathematicsJournal of Computational Chemistry
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A new algorithm for the kinetic data analysis

2000

Abstract In this paper, a new algorithm for the kinetic data analysis is presented. The main objective of the algorithm is to retrieve the maximum information concerned with a multi-response complex chemical system evolving in time, in order to retrieve the rate constants (calibration problem) or the initial concentration of species. As a difference with other data treatments found in the literature, the algorithm is able to estimate the uniqueness and reliability of the calculated rate constants. This task is carried out by analyzing of the principal components of the sensitivity coefficients with regard to the rate constants. The analysis allows understanding whether the located stationar…

Process Chemistry and TechnologyOdeFunction (mathematics)Stationary pointComputer Science ApplicationsAnalytical ChemistryNumerical integrationMaxima and minimaOrdinary differential equationUniquenessConstant (mathematics)AlgorithmSpectroscopySoftwareMathematicsChemometrics and Intelligent Laboratory Systems
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