2011
DOI: 10.1007/s10910-011-9859-7
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Numerical investigation of the uncertainty of Arrhenius parameters

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Cited by 16 publications
(7 citation statements)
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“…A specific case of the tradeoff of physical rigor for mathematical rigor has been the treatment of temperature-dependent rate uncertainty. As discussed in Section 2.1, the three rate coefficients each have their own uncertainty, which allows for a potentially elaborate description of the rate constant uncertainty with respect to temperature [172][173][174]. In principle, in an inverse-problem study, each of these three parameters would be subject to constraint, thereby constraining the temperature-dependent uncertainty.…”
Section: Balance Between Mathematical and Physical Rigormentioning
confidence: 99%
“…A specific case of the tradeoff of physical rigor for mathematical rigor has been the treatment of temperature-dependent rate uncertainty. As discussed in Section 2.1, the three rate coefficients each have their own uncertainty, which allows for a potentially elaborate description of the rate constant uncertainty with respect to temperature [172][173][174]. In principle, in an inverse-problem study, each of these three parameters would be subject to constraint, thereby constraining the temperature-dependent uncertainty.…”
Section: Balance Between Mathematical and Physical Rigormentioning
confidence: 99%
“…Extensive work has been carried out on uncertainty bounds of Arrhenius parameters , feasible sets in such parameter spaces , and optimization of parameters beyond the basic Arrhenius ones, such as third‐body efficiencies . However, to explore the performance of the Bayesian methodology for parameter estimation and error propagation, which is the principal aim of this paper, it is sufficient to find any local minimum with respect to whichever parameters are considered.…”
Section: Methodsmentioning
confidence: 99%
“…For example, global sensitivity methods have been used to propagate uncertainties from parameters in first‐principles calculations to reaction rate coefficients . Uncertainties of the three parameters in the Arrhenius rate law, with particular emphasis on their joint distribution and its temperature dependence, have been investigated in detail . Given that error propagation is intrinsically part of parameter estimation, frequently in the sense of optimizing with respect to an objective function in one form or another, it is also natural to consider confidence regions defined by the contours of the objective function surface .…”
Section: Introductionmentioning
confidence: 99%
“…Because of the inherent correlation of the two Arrhenius parameters, k 0 and E A , the parameterization of the Arrhenius equation (Equation (25)) is challenging. That is, independently of the applied experimental setup the correlation cannot be reduced for the Arrhenius rate [62,63] expression. At best, a parameter transformation might be applied to mitigate the correlation effect but changes the meaning of the identified parameters alike [64].…”
Section: Synthesis Of An Api-scaffold (Dhbd)mentioning
confidence: 99%