Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices,Recent Advances,and Future Challenges

Completely automated mechanism generation of detailed kinetic models is within reach in the coming decade. The recent developments in this field of chemical reaction engineering are anticipated to lead to some groundbreaking discoveries in the future, extending our fundamental understanding and resolving many of today's society problems such as energy production and conversion, emission reduction, greener chemical production processes, etc. In the present review, the focus is on the core of these automated mechanism generation for gas‐phase and solution‐phase processes that is on how the reaction kinetics and thermodynamic and transport properties of species are estimated and calculated starting from the fundamental elements of the software. With tasks such as the definition of reaction rules and reaction families, the unambiguous representation of species, and the choice of different termination criteria, generating a good reaction mechanism is still not as simple as pressing a “run” button. One of the main challenges that still needs to be overcome is how to deal with data scarcity and the combination with affordable computational chemistry calculations seems the logical step forward. The best practices are illustrated in a butane pyrolysis case study, which also exposes the challenges in the field of automatic kinetic model generation.     

Characteristic shocks of crossing velocities in magnetohydrodynamics

We illustrate, in the framework of magnetohydrodynamics, an application of crossing shock formulas to a characteristic shock moving perpendicularly to the magnetic field.Supported by C.N.R. (G.N.F.M.)Supported by C.N.R. (G.N.F.M.) and MURST (Fondi Ricerche 40% and 60%)     

The ν9 band of diazirine,H2CN2, by Doppler-limited Fourier transform infrared spectroscopy

The Doppler-limited infrared spectrum of diazirine was recorded using a high-information Fourier transform spectrometer with a resolution of 0.0054 cm^?1. The rovibrational structure of the ν₉ fundamental (CH₂ rocking) at 1124.9144 cm^?1, which is a C-type band, was analyzed in detail with extensive use of spectrum simulation and correlation diagrams. The molecular constants for the upper energy level of this band were obtained from the overall rovibrational assignment of more than 2000 transitions, which cover the region from 1070 to 1220 cm^?1.     

Fibre mopfa source of femtosecond pulses with wavelength tunability from 790 to 830 nm

A fibre-optic of sub-150 fs pulse with wavelength tunability from 790 to 830 nm is demonstrated. The output from a gain-switched DFB laser diode at 1552 nm is amplified and compressed in an EDFA generating a soliton-Raman continuum which was then frequency doubled. The output wavelength was tuned over a 40 nm range with very little variation in the pulse duration and output power.     

Sur les proportions respectives de triangles uni,bi ou tricolores dans un tricoloriage des arêtes du n-emble

On determine le nombre maximum de triangles bicolores quand n tend vers l'infini, soit $\text{24}\text{25}\text{(}{}^{\mathrm{n}}{}_3\text{)+O(n}{}^2\text{)}$. On prouve aussi que, pour n assez grand, plus d'un triangle sur vingt-neuf est unicolore le methode suivie est susceptible de constituer une approche du probléme posé par une conjecture d'Erdos. Sos et Turan sur le nombre maximum de triangles tricolores.