Machine learning connects the composition and performance of materials in materials

Left to right, diagrams show the bond of oxygen atoms with iron, iron oxide, and perovskite. The new model will allow chemical engineers to design these three stimuli to improve the sustainability of oil and fertilizer production as well as the production of household chemicals. Credit: Jacques Esterhuzen, Lynn Laboratory, University of Michigan.

Researchers at the University of Michigan have used machine learning to predict how metal compounds and iron oxides will affect their electronic structures in a breakthrough that will pave the way for cleaner fuels and a more sustainable chemical industry.

The electronic structure is the key to understanding how materials act as intermediates or chemical reactions.

“We are learning to identify fingerprints and connect them to the performance of the product,” said Brian Goldsmith, assistant professor of chemical engineering at Dow Corning.

Better ability to predict which reactions, such as hydrogen production, the production of other fuels and fertilizers, and the production of household chemicals such as soap, can be used to better determine which iron and iron oxide compounds.

“The purpose of our research is to develop hypothetical models that link the stimulus geometry to its performance. Such models are central to designing new stimuli for important chemical changes, ”said Suljo Linnick, professor of chemical engineering at Martin Lewis Pear College.

One of the key approaches to predicting how a material acts as a potential chemical reaction medium is to analyze its electronic structure, especially the number of states. This, in turn, determines how many quantum states there are for electrons in the molecules and the forces of those states.

In most cases, the electron states are expressed in summary statistics – the average power or rotation of the average electron states above or below the average, and so on.

“That’s fine, but these are simple statistics. You may miss something. In the main analysis, take everything and get what you need. You are not just throwing information, ”he said.

Core Analysis is a well-known machine learning method offered in introductory data science courses. The density of regions was a good predictor of how the surface of the attacker would merge with the atoms and molecules that serve as descriptors, so they used the electronic density of the states as input for the model. The model correlates the density of states with the composition of the material.

Unlike traditional machine learning, the team developed an algorithm that could be understood if it was basically a black box that contained information and provided predictions in response.

“What is changing in the density of states and we can relate that to geometric properties,” said the first author of a paper in Chemistry Engineering and Chemistry Catalyst.

This information will help chemical engineers formulate alloys to obtain the density of the regions required for chemical reaction. The model accurately reflects the correlations between material composition and state density, as well as presenting new potential trends that can be explored.

The model reduces the density of regions into two parts or main sections. A piece basically covers how the metal atoms come together. In a composite metal alloy, this element is not pulling or compressing the surface atoms, and the number of electrons that contribute to the ground metal increases. The other piece is that only the amount of electrons in the upper metal atoms contributes to communication. From these two main components you can rebuild state density within the device.

This concept also applies to the reaction of iron oxides. In this case, the concern is the ability of oxygen to interact with atoms and molecules, which is how stable the surface oxygen is. Stable surface oxygen is less likely to react, while unstable surface oxygen is more responsive. The model accurately captures the oxygen stability in the iron oxide and the perovskite, in the iron oxide chamber.

The study was supported by the Department of Energy and the University of Michigan.

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