Numerical investigation of the uncertainty of Arrhenius parameters

Lászĺ Varga, Botond Szabó, I. Zsély, András Zempléni, T. Turányi

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The temperature dependence of rate coefficient k is usually described by the Arrhenius expression ln k=ln A-(E/R)T-1. Chemical kinetics databases contain the recommended values of Arrhenius parameters A and E, the uncertainty parameter f (T) of the rate coefficient and temperature range of validity of this information. Taking ln k as a random variable with known normal distribution at two temperatures, the corresponding uncertainty of ln k at other temperatures was calculated. An algorithm is provided for the generation of the histogram of the transformed Arrhenius parameters ln A and E/R, which is in accordance with their 2D normal probability density function (pdf). The upper and the lower edges of the 1D normal distribution of ln k correspond to the two opposite edge regions of the 2D pdf of the transformed Arrhenius parameters. Changing the temperature, these edge regions move around the 2D cone. The rate parameters and uncertainty data belonging to reactions H + H2O2 = HO2 + H2 and O + HO2 = OH + O2 were used as examples.

Original languageEnglish
Pages (from-to)1798-1809
Number of pages12
JournalJournal of Mathematical Chemistry
Volume49
Issue number8
DOIs
Publication statusPublished - Sep 2011

Fingerprint

Numerical Investigation
Uncertainty
Probability density function
Gaussian distribution
Normal distribution
Temperature
Chemical Kinetics
Parameter Uncertainty
Coefficient
Temperature Dependence
Histogram
Cone
Random variables
Reaction kinetics
Random variable
Cones
Range of data

Keywords

  • Arrhenius equation
  • Chemical kinetics
  • Probability density function
  • Rate coefficient
  • Uncertainty parameter

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Cite this

Numerical investigation of the uncertainty of Arrhenius parameters. / Varga, Lászĺ; Szabó, Botond; Zsély, I.; Zempléni, András; Turányi, T.

In: Journal of Mathematical Chemistry, Vol. 49, No. 8, 09.2011, p. 1798-1809.

Research output: Contribution to journalArticle

Varga, Lászĺ ; Szabó, Botond ; Zsély, I. ; Zempléni, András ; Turányi, T. / Numerical investigation of the uncertainty of Arrhenius parameters. In: Journal of Mathematical Chemistry. 2011 ; Vol. 49, No. 8. pp. 1798-1809.
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