In this paper, the optimal control problem of hydrocarbons’ hydrogenation was investigated in the presence of two catalysts—Nickel–Kieselguhr and Raney Nickel. This multistage chemical reaction holds significant practical importance, particularly in the production of high-density fuels. The optimal control problem was reformulated as a nonlinear gl...
Ultrafast reaction processes take place when resonant features of nonlinear model systems are taken into account. In the targeted energy or electron transfer dimer model this is accomplished through the implementation of nonlinear oscillators with opposing types of nonlinearities, one attractive while the second repulsive. In the present work, we s...
Published in Plasma Sources Science and Technology
Positive glow corona is a stable and quasi-homogenous form of corona discharge with periodic current pulses, which appear in atmospheric plasma applications, high voltage apparatus, and grounded structures during thunderstorms. The debate on the seed electron source responsible for the pulsing nature of the positive glow corona has persisted for de...
Published in Annual Review of Physical Chemistry
In the past two decades, machine learning potentials (MLPs) have driven significant developments in chemical, biological, and material sciences. The construction and training of MLPs enable fast and accurate simulations and analysis of thermodynamic and kinetic properties. This review focuses on the application of MLPs to reaction systems with cons...
Published in Future medicinal chemistry
This review meticulously examines the synthesis techniques for 1,3,4-thiadiazole derivatives, focusing on cyclization, condensation reactions and functional group transformations. It enhances the understanding of these chemical methods that re crucial for tailoring derivative properties and functionalities. This study is considered to be vital for ...
The aim of the presented research was to optimize a pig iron desulfurization process through data-driven machine learning methods. Utilizing historical data, chemical analysis of pig iron and slag, and the thermodynamics of the process including simulations of the chemical reactions between individual phases, a neural network was trained for the pr...
Published in Machine Learning: Science and Technology
Recently, we published an article in this journal that explored physics-based representations in combination with kernel models for predicting reaction properties (i.e. TS barrier heights). In an anonymous comment on our contribution, the authors argue, amongst other points, that deep learning models relying on atom-mapped reaction SMILES are more ...
The Charentaise distillation plays an essential role in designing cognac aroma by extracting and selectively concentrating aroma compounds from the wine along with ethanol, in addition to promoting compound formation or degradation through different chemical reactions. This traditional mode of distillation still relies heavily on empirical knowledg...
We propose a general kinetic framework for the description of a mixture of nonrelativistic mono-or polyatomic gases undergoing any number of bi-molecular reactions. The description of the internal structure of the molecules is kept general, in order to model it according to the physical properties of the considered species. The possibility of keepi...
This current study presented the effects of interactive computer simulations on students' performance and concept retention in the unit of chemical reactions. Purposive sampling was used to select four schools with 320 students, in Kayonza district Rwanda. The Achievement test on chemical reactions was developed, validated, and checked for reliabil...
