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Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform: A Victim of Deficient Input Data.

ABSTRACT: k(E) can be calculated either from the Rice-Ramsperger-Kassel-Marcus theory or by inverting macroscopic rate constants k(T). Here, we elaborate the inverse Laplace transform approach for k(E) reconstruction by examining the impact of k(T) data fitting accuracy. For this approach, any inaccuracy in the reconstructed k(E) results from inaccurate/incomplete k(T) description. Therefore, we demonstrate how an improved mathematical description of k(T) data leads to accurate k(E) data. Refitting inaccurate/incomplete k(T), hence, allows for recapturing k(T) information that yields more accurate k(E) reconstructions. The present work suggests that accurate representation of experimental and theoretical k(T) data in a broad temperature range could be used to obtain k(T,p). Thus, purely temperature-dependent kinetic models could be converted into fully temperature- and pressure-dependent kinetic models.

SUBMITTER: Firaha DS

PROVIDER: S-EPMC6644344 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature

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Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform: A Victim of Deficient Input Data.

Firaha Dzmitry S DS Döntgen Malte M Berkels Benjamin B Leonhard Kai K

ACS omega 20180724 7

k(E) can be calculated either from the Rice-Ramsperger-Kassel-Marcus theory or by inverting macroscopic rate constants k(T). Here, we elaborate the inverse Laplace transform approach for k(E) reconstruction by examining the impact of k(T) data fitting accuracy. For this approach, any inaccuracy in the reconstructed k(E) results from inaccurate/incomplete k(T) description. Therefore, we demonstrate how an improved ...[more]

PMID: 31458958

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