An open-source reaction simulator was designed to benchmark the performance of multi-objective optimisation algorithms using chemistry-inspired test problems, which was validated using an experimental self-optimisation platform.

/pdf/automated-multi-objective-reaction-optimisation-which-17kikqva.pdf

Automated multi-objective reaction optimisation: which algorithm should I use?

https://aiche.onlinelibrary.wiley.com/doi/pdf/10.1002/amp2.10042

Propoxylation of fatty amines: Switching from batch to flow

The mechanism of the autocatalytic alkoxylation of fatty amines was elucidated using a combined experimental and theoretical approach. The kinetic parameters of the elementary reaction steps are fitted to the experimental data gained in semibatch for propylene and butylene oxides with dodecylamine. A quality-of-fit sensitivity study was conducted to assess the robustness and accuracy of the model. Herein, we identified the kinetic parameters that are either crucial for a good fit or rate controlling in terms of the overall kinetics. It was found that the critical steps are the activation of the epoxide ring by a hydroxyl group present on either the intermediate or final product, highlighting the autocatalytic nature of the reaction. Furthermore, we introduced a so-called degree of conversion control to characterize the importance of each elementary reaction step toward the epoxide conversion. The degree of conversion control showed that the uncatalyzed route toward the secondary amine is only influential at low conversion. At higher conversion the route via the catalytic intermediate dominates. Alternative mechanisms were investigated as well but did not significantly improve the quality of fitting and were thus discarded.

Detailed chemomechanistic sensitivity study on the alkoxylation of fatty amines

Alkyl diethanolamines are a group of compounds commonly used as antistatic agents in plastic food packaging materials. These additives and their possible impurities have the ability to transfer into the food; hence, the consumer may be exposed to these chemicals. Recently, scientific evidence of unknown adverse effects associated with these compounds was reported. N,N-bis(2-hydroxyethyl)alkyl (C8-C18) amines as well as other related compounds and their possible impurities were analyzed in different plastic packaging materials and coffee capsules using target and non-target LC-MS methods. N,N-bis(2-hydroxyethyl)alkyl amines, precisely, C12, C13, C14, C15, C16, C17 and C18, 2-(octadecylamino)ethanol and octadecylamine, among others, were identified in most of the analyzed samples. It should be emphasized that the latter compounds are not listed in the European Regulation 10/2011 and 2-(octadecylamino)ethanol was classified as high toxicity according to Cramer rules. Migration tests were carried out in foods and in the food simulants Tenax and 20% ethanol (v/v). The results showed that stearyldiethanolamine migrated into the tomato, salty biscuits, salad and Tenax. Lastly, as a crucial step in the risk assessment process, the dietary exposure to stearyldiethanolamine transferred from the food packaging into the food was determined. The estimated values ranged from 0.0005 to 0.0026 µg/kg bw/day.

/pdf/migration-of-dihydroxy-alkylamines-and-their-possible-3slcpd2s.pdf

Migration of Dihydroxy Alkylamines and Their Possible Impurities from Packaging into Foods and Food Simulants: Analysis and Safety Evaluation

The cyclisation of ethoxylates of ethylenediamine (EDA) and piperazina (PIP) over ZSM-5 zeolite to 1,4-diazabicyclo[2,2,2]octane (TEDA) was studied. It was found that monoethoxylates of EDA and PIP provide significantly higher yield then any of the bisethoxylates investigated. All of tested compounds provide over the zeolite catalyst unsaturated cyclic compounds, mostly pyrazine derivatives.

Reactions of ethoxylates of ethylenediamine and piperazine over zsm-5 zeolite

The butoxylation of dodecylamine: Reaction mechanism and kinetics

The propoxylation of fatty amines is a crucial reaction in the industrial production of surfactants. Catalyzing this reaction has so far proven unrewarding due to severe selectivity losses. In this study, rigid foam-structured polyurethane, i. e., an extremely inexpensive material which has not been used as a catalyst ever before, shows an unprecedented catalytic activity during the in-flow propoxylation of octylamine. The foam cells contain bound hydroxyl and amine groups that result in a bifunctional catalyst able to destabilize the ring structure of propylene oxide, and thus catalyze further propoxylation of fatty amines. An outstanding 10-fold reduction of the residence time without any loss of selectivity is achieved with respect to the un-catalyzed process. Furthermore, the polyurethane foam showed stable time-on-stream performance up to 10 bar and 110 °C.

Polyurethane as Novel Catalyst for the Propoxylation of Fatty Amines

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The butoxylation of dodecylamine: Reaction mechanism and kinetics

Propoxylation of fatty amines: Switching from batch to flow

Detailed chemomechanistic sensitivity study on the alkoxylation of fatty amines

Polyurethane as Novel Catalyst for the Propoxylation of Fatty Amines