From 1e078d4fd3868b2bfb7d3528d750801a6dc4531e Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 25 Jul 2014 18:32:37 +0000 Subject: [PATCH] [Kinetics] Change temperatures used for P-log validation For rate expressions with negative activation energies, evaluating at unphysically low temperatures (e.g. 1 K) could lead to overflows in calculating exp(Ea/RT) that are not indicative of problems at more reasonable temperatures. --- include/cantera/kinetics/RxnRates.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/include/cantera/kinetics/RxnRates.h b/include/cantera/kinetics/RxnRates.h index 15f2fd48e..cd05c24b8 100644 --- a/include/cantera/kinetics/RxnRates.h +++ b/include/cantera/kinetics/RxnRates.h @@ -523,12 +523,12 @@ public: //! issue when one of the Arrhenius expressions at a particular pressure //! has a negative pre-exponential factor. void validate(const ReactionData& rdata) { - double T[] = {1.0, 10.0, 100.0, 1000.0, 10000.0}; + double T[] = {200.0, 500.0, 1000.0, 2000.0, 5000.0, 10000.0}; for (pressureIter iter = pressures_.begin(); iter->first < 1000; iter++) { update_C(&iter->first); - for (size_t i=0; i < 5; i++) { + for (size_t i=0; i < 6; i++) { double k = updateRC(log(T[i]), 1.0/T[i]); if (!(k >= 0)) { // k is NaN. Increment the iterator so that the error