models

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New Methods Allow Prediction of Pressure Dependence in Chemical Reactions

Post, December 20, 2013 • 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...

New work by CRF researchers chosen as a “HOT” paper in the journal Physical Chemistry Chemical Physics

Post, July 12, 2012 • The oxygen atom is a critical oxidizer of hydrocarbons in high temperature combustion. Combustion models need to predict the products of these reactions accurately. Unlike other oxidizers, when O atoms react with hydrocarbons it is difficult to predict the products because of the effects of electron spin. New research that...