Uncertainty Quantification in Chemical Systems with Reaction Mechanisms Employing Rate Rules

A team of researchers—Jens Prager, formerly at the CRF and presently at the engineering simulation software firm CD-adapco; Habib Najm and Khachik Sargsyan of the CRF; Cosmin Safta of Sandia’s Computer Sciences and Information Systems center; and William Pitz of Lawrence Livermore National Laboratory—have studied the impact of uncertainty of reaction-rate constants in chemical ignition…

New Methods Allow Prediction of Pressure Dependence in Chemical Reactions

Seeking to free researchers from a nearly exclusive dependence on empirical models, CRF researcher Ahren Jasper and Argonne National Laboratory researchers James A. Miller and Stephen J. Klippenstein have developed a set of theoretical methods for predicting the rates of collisional energy transfer that govern pressure dependence.1 Enabled by both the increased availability of high-performance…