Error Analysis of Absolute Rate Coefficient Extrapolated Under Pseudo-First Order Conditions

Year 2018, , 29 - 40, 01.09.2017

Luca Dottone Enunuwe Ochonogor

https://doi.org/10.18596/jotcsa.333857

Abstract

Computer
based simulations for the three-body recombination reaction of nitrogen (II) oxide
with the hydroxyl radical have been used to estimate the error associated with
the pseudo-first orderapproximation
under different simulated conditions. For the absolute rate coefficients
calculated by dividing the pseudo-first
order constant by the concentration of the reactant in excess, the analysis of
the relative error associated with working under pseudo-first order conditions shows that for a reactiants’ ratio
higher than 10, the relative error is less than 5%.

Keywords

Pseudo-first order conditions, absolute rate coefficient, computer simulations

References

• 1. Pettine M, D’ottone L, Campanella L, Millero FJ, Passino R. The reduction of chromium (VI) by iron (II) in aqueous solutions. Geochim Cosmochim Acta. 1998;62(9):1509–1519.
• 2. Di Loreto G, d’Ottone L. Kinetics of the OH initiated oxidation of nitrogen monoxide. Ann Chim. 2004;94(12):899–910.
• 3. Kiss V, Ősz K. Double Exponential Evaluation under Non-Pseudo–First-Order Conditions: A Mixed Second-Order Process Followed by a First-Order Reaction. Int J Chem Kinet. 2017 Aug 1;49(8):602–10.
• 4. Sicilio F, Peterson MD. Ratio errors in pseudo first order reactions. J Chem Educ. 1961 Nov;38(11):576.
• 5. O’Ferrall RAM, Miller SI. Letters to the editor. J Chem Educ. 1963 May 1;40(5):269.
• 6. Corbett JF. Pseudo first-order kinetics. J Chem Educ. 1972 Oct 1;49(10):663.
• 7. Rawn D. Fundamental Chemical Principles. Towston, MD; 2008.
• 8. Atkins PW. Paula J de 2006 Physical Chemistry. Oxford: Oxford University.
• 9. Schnell S, Mendoza C. The condition for pseudo-first-order kinetics in enzymatic reactions is independent of the initial enzyme concentration. Biophys Chem. 2004 Feb 1;107(2):165–74.
• 10. Pedersen MG, Bersani AM. Introducing total substrates simplifies theoretical analysis at non-negligible enzyme concentrations: pseudo first-order kinetics and the loss of zero-order ultrasensitivity. J Math Biol. 2010 Feb;60(2):267–83.
• 11. Edelson D. Computer Simulation in Chemical Kinetics. Science. 1981;214(4524):981–6.
• 12. Belov AA, Kalitkin NN, Kuzmina LV. Modeling of chemical kinetics in gases. Math Models Comput Simul. 2017 Jan 1;9(1):24–39.
• 13. Barshop BA, Wrenn RF, Frieden C. Analysis of numerical methods for computer simulation of kinetic processes: development of KINSIM--a flexible, portable system. Anal Biochem. 1983 Apr 1;130(1):134–45.
• 14. Jamal A, others. Allowed energetic pathways for the three-body recombination reaction of nitrogen monoxide with the hydroxyl radical and their potential atmospheric implications. Orbital- Electron J Chem. 2010;2(2):168–179.
• 15. Lindemann FA, Arrhenius S, Langmuir I, Dhar NR, Perrin J, Lewis WM. Discussion on “the radiation theory of chemical action.” Trans Faraday Soc. 1922;17:598–606.
• 16. Sander SP, Friedl RR, Golden DM, Kurylo MJ, Moortgat GK, Wine PH, et al. Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies Evaluation Number 15 [Internet]. 2006 Jul. Available from: https://ntrs.nasa.gov/search.jsp?R=20090033862
• 17. Microcal Origin [Internet]. Northampton, MA: OriginLab; Available from: www.originlab.com
• 18. D’Ottone L, Campuzano-Jost P, Bauer D, Hynes AJ. A Pulsed Laser Photolysis−Pulsed Laser Induced Fluorescence Study of the Kinetics of the Gas-Phase Reaction of OH with NO2. J Phys Chem A. 2001 Nov 1;105(46):10538–43.