Study of the BHT Oxidation Mechanism Coupling Theory and Experiment.

In the present work, the oxidation mechanism of di--butyl-hydroxytoluene (BHT) was studied in an aqueous medium through different approaches to have a thorough vision of the physical chemistry: experiments with cyclic voltammetry (CV), quantum chemical calculations, and simulations of CV. Calculations of thermodynamic parameters, such as p and standard oxidation potential ( °), were used to analyze and rationalize the CV experiments. Subsequently, different pathways of the mechanism were constructed, and the most thermodynamically favorable one was selected.

Elucidating the complete oxidation mechanism of betanidin in an aqueous solution.

An important point to take advantage of the use of antioxidants in industrial applications in a more efficient way is to know in depth their oxidation mechanism. This is not always a simple task and requires an in-depth study that is often insufficient to precisely describe all the structures and processes involved. This is the case of betanidin, a natural pigment employed in the drug, food, and cosmetic industries.

Galvanostatic Fast Charging of Alkali-Ion Battery Materials at the Single-Particle Level: A Map-Driven Diagnosis.

In this work, we develop a new tool to provide a diagnostic map for alkali-ion intercalation materials under galvanostatic conditions. These representations, stated in the form of capacity level diagrams, are built from hundreds of numerical simulations representing different experimental conditions, summarized in two dimensionless parameters: a kinetic parameter denominated Ξ and a finite diffusion parameter l. To lay the theoretical and methodological foundations, a general model is used here.

Study of the electrochemical betanidin oxidation path using computational methods.

Betalains can be used in the food, drug, and cosmetic industries and have shown their bioactive potential. For these reasons, unraveling their oxidation mechanism is of high importance and demands a systematic and multidisciplinary study. Moreover, the properties mentioned above are drastically influenced by pH and other physicochemical conditions.

Sodiation Of Hard Carbon: How Separating Enthalpy And Entropy Contributions Can Find Transitions Hidden In The Voltage Profile.

Sodium-ion batteries (NIBs) utilize cheaper materials than lithium-ion batteries (LIBs) and can thus be used in larger scale applications. The preferred anode material is hard carbon, because sodium cannot be inserted into graphite. We apply experimental entropy profiling (EP), where the cell temperature is changed under open circuit conditions.