JTHERGAS: Thermodynamic Estimation from 2D Graphical Representations of Molecules.

JTHERGAS is a versatile calculator (implemented in JAVA) to estimate thermodynamic information from two dimensional graphical representations of molecules and radicals involving covalent bonds based on the Benson additivity method. The versatility of JTHERGAS stems from its inherent philosophy that all the fundamental data used in the calculation should be visible, to see exactly where the final values came from, and modifiable, to account for new data that can appear in the literature. The main use of this method is within automatic combustion mechanism generation systems where fast estimation of a large number and variety of chemical species is needed.

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models.

In the context of limiting the environmental impact of transportation, this critical review discusses new directions which are being followed in the development of more predictive and more accurate detailed chemical kinetic models for the combustion of fuels. In the first part, the performance of current models, especially in terms of the prediction of pollutant formation, is evaluated. In the next parts, recent methods and ways to improve these models are described.

Detailed mechanism generation. 2. Aldehydes, ketones, and olefins.

Generalized reaction classes for the consumption and decomposition of aldehydes, ketones, and olefins are described. These classes are important for generating not only reactions for the consumption of the branching agents of low-temperature hydrocarbon combustion but also reactions of the oxidation of alkenes and the decomposition of cyclic ethers. These reaction classes have been extrapolated from specific reactions of existing validated mechanisms.

Detailed mechanism generation. 1. Generalized reactive properties as reaction class substructures.

This paper, the first in a series on the automatic generation of detailed hydrocarbon mechanisms for hydrocarbons, describes how generalized reaction types, specifically the 25 types outlined by Curran et al. for heptane and isooctane combustion, can be translated into general reaction classes. Each type description from Curran et al.