Development of a Detailed Kinetic Model for the Oxidation of -Butane in the Liquid Phase.

The chemistry underlying liquid-phase oxidation of organic compounds, the main cause of their aging, is characterized by a free-radical chain reaction mechanism. The rigorous simulation of these phenomena requires the use of detailed kinetic models that contain thousands of species and reactions. The development of such models for the liquid phase remains a challenge as solvent-dependent thermokinetic parameters have to be provided for all the species and reactions of the model.

Data supporting the validation of a simulation model for multi-component gas separation in polymeric membranes.

The article describes data concerning the separation performances of polymeric hollow-fiber membranes. The data were obtained using a model for simulating gas separation, described in the research article entitled "Interplay of inlet temperature and humidity on energy penalty for CO post-combustion capture: rigorous analysis and simulation of a single stage gas permeation process" (L. Giordano, D.

Intramolecular effects on the kinetics of unimolecular reactions of β-HOROO˙ and HOQ˙OOH radicals.

A theoretical study describing the influence of intramolecular effects on the energy barriers and rate constants of unimolecular reactions involving β-HOROO˙ and HOQ˙OOH radicals is proposed. The reactions considered are HO2˙ elimination, the Waddington mechanism, H-shift, cyclic ether formation and β-scission. All the calculations are performed at the CBS-QB3 level of theory along with canonical transition state theory and statistical thermodynamics, including a specific treatment of hindered rotors.

Experimental and Modeling Investigation of the Low-Temperature Oxidation of Dimethyl Ether.

The oxidation of dimethyl ether (DME) was studied using a jet-stirred reactor over a wide range of conditions: temperatures from 500 to 1100 K; equivalence ratios of 0.25, 1, and 2; residence time of 2 s; pressure of 106.7 kPa (close to the atmospheric pressure); and an inlet fuel mole fraction of 0.

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.

Primary mechanism of the thermal decomposition of tricyclodecane.

To better understand the thermal decomposition of polycyclanes, the pyrolysis of tricyclodecane has been studied in a jet-stirred reactor at temperatures from 848 to 933 K, for residence times between 0.5 and 6 s and at atmospheric pressure, corresponding to a conversion between 0.01% and 25%.