Themed collection Bunsentagung 2018: Kinetics in the Real World

This themed issue includes a collection of articles on Kinetics in the Real World. The image shows diagnostics of pattern-forming surface reactions using spatially resolved photoemission electron microscopy, for which the sample is illuminated with UV.

Linking free radical catalytic loss of stratospheric ozone over the central United States to climate forcing by CO₂ and CH₄.

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems.

An aqueous-phase chemistry mechanism for the oxidation of aromatic compounds in the atmosphere is developed based on available kinetic data. Detailed model studies successfully describe the oxidation and functionalization of monoaromatic compounds in the atmosphere.

Time resolved femtosecond probing of intramolecular energy flow after excitation of the two different infrared CH-chromophores in these bichromophoric molecules shows strong dependence on the chemical environment of the initial excitation.

Atmospheric aqueous phase rate constants are determined and the effect of optical absorbers in competition kinetics is studied.

In a single-collision environment dicarbon reacts with 1-butyne to form resonantly stabilized C₅H₃ radical products.

Nucleation is an important yet poorly understood step in soot formation. Strong chemical bonds between PAH monomers are required as physical dimerization cannot explain soot formation at high temperatures. Dimers can be considered as soot nuclei as larger oligomers have negligible contribution.

Open software that automates model vs. experiment comparisons to rapidly analyse and derive models, in particular chemical kinetics.

A systematic methodology to calculate reaction rate coefficients of intramolecular hydrogen abstraction reactions by group additivity has been developed.

The formation of the transition state for the H-abstraction reaction from isopentanol by the HO₂˙ radical.

One water molecule accelerates the reaction of CO₃˙⁻ with HNO₃, while two water molecules quench the reactivity.

Charge densities of cationic polymers adsorbed to lipid bilayers are estimated from SHG spectroscopy and QCM-D measurements.

Experiments and theory reveal the complex dissociation of 2-methylfuran and the surprising importance of H-atom loss.

Blending of n-butanol for rich toluene combustion strongly suppresses the formation of PAHs.

A comparison of two fuels demonstrates how analysis of ˙OH and HO₂˙ formation kinetics via the eigenvalues of a system of simplified kinetic equations can give mechanistic insights.

Flame-sampling molecular beam mass spectrometry enables valuable insights into the fuel-structure-dependent formation kinetics of polycyclic aromatic hydrocarbons and their precursors.

A kinetic Monte Carlo model for emulsion polymerizations based on elemental reactions and radical transfer into particles is introduced.

We performed a theoretical study on the double hydrogen shift isomerization reaction of a six carbon atom Criegee intermediate (C6-CI), catalyzed by formic acid (HCOOH), to produce vinylhydroperoxide (VHP), C6-CI + HCOOH → VHP + HCOOH.

Theoretical study of relevant reactions in toluene oxidation.

A kinetic model for the decomposition of α-spodumene and γ-spodumene is derived using in situ XRD to monitor the transitions.

Ab initio theory is used to obtain rate coefficients for key reactions in the CH₃Cl subset; kinetic modeling is then used for analysis of practical application.

A simple intuitive interpretation of autoignition.

A recently developed automatic reduction method for systems of chemical kinetics, the so-called Global Quasi-Linearization (GQL) method, has been implemented to study and reduce the dimensions of a homogeneous combustion system.

The kinetics of the allyl + O₂ reaction has been studied in a flow tube reactor, using VUV synchrotron radiation for product detection.

Early-time dynamics of nitroaromatics and its corresponding bases can give valuable insights into photo-induced reactions relevant to atmospheric and environmental processes.

The kinetics of many reactions are critically dependent upon the barrier heights for which accurate determination can be difficult. More than 100 accurate barriers are obtained with the high-level W3X-L composite procedure.

The decomposition of tetramethylsilane was studied in shock-tube experiments in a temperature range of 1270–1580 K and pressures ranging from 1.5 to 2.3 bar behind reflected shock waves combining GC/MS and HRR-TOF-MS.

This work presents kinetic modeling efforts to evaluate the anti-knock tendency of several substituted phenols if used as gasoline additives.

Long-lived coherent oscillations in transient absorption signals of BiI₃ suggest strong electron–phonon coupling in this material for photovoltaics.

Exposure of surface H-containing Ru-nanoparticles to D₂ gas produces HD via associative adsorption, surface H-transfer and associative desorption.

Quantum-chemical calculations demonstrate that acid and base groups can be used to pH-switch regio- and diastereoselectivity in Diels–Alder reactions and provide a practical means of harnessing electrostatic catalysis.

Measurement and theory of CH₃O + HO₂ and CH₃O + CH₃O reactions, product yields for F + CH₃OH.

The presence of a single water molecule retards the reaction of HO₂ with ClO.