New Model Predicts Once-Mysterious Chemical Reactions

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New Model Predicts Once-Mysterious Chemical Reactions
Mark Zammit, of Los Alamos' Physics and Chemistry of Materials group, is part of a team that developed a theoretical model to forecast the fundamental chemical reactions involving molecular hydrogen. Credit: Curtin University

A team of Scientists from Los Alamos National Laboratory and Curtin University in Australia have developed a theoretical model to forecast the fundamental chemical reactions involving molecular hydrogen (H2). Scientists after many decades and attempts had remained largely unpredicted and unsolved.

According to Mark Zammit, a post-doctorate fellow in the Physics and Chemistry of Materials group at Los Alamos National Laboratory, “Chemical reactions are the base of life to calculate what happens during these reactions. It is of great importance to science and has major signification in innovation, industry and medicine. This is the first model to very accurately calculate the probability of fundamental electron-molecular hydrogen reactions.”

In the basic chemical reactions of atoms and molecules, Zammit and the team had conducted research to better understand the physics and chemistry material’s physics and chemistry. This research is a part of Los Alamos Nuclear and Particles Future science pillar. It supports the lab in its national security mission by combining nuclear experiments, theory, and simulation to understand and engineer complex nuclear development.

Molecular hydrogen is the heaviest molecule in the world. It represents in larger space and in the pressure of gas giants. It is used in the production of fossil fuels, cleaning products and plasmas. It also has healing properties in human organs.

In larger space, solar winds shattered with H2 gas clouds. After that, it emits light. This emitting light contain essential information about past events in the world. For analyzing this information, scientists look at the internal chemical reaction. This was almost easy. There is an electron shattering with H2.

Zammit and team calculated the probability of chemical reactions, like ionization or electron excitation of a molecule, from starting the first principles of quantum mechanics and utilizing supercomputers. The result of this chemical reaction colliding with H2 was ready with precise tests. This can be directly used in designing of fusion plasmas, the design of aerospace materials, astrophysics and atmospheric creating.

This outcome can be useful for understanding general questions about nature. The questions are like the cooling mechanisms of the early universe and the development of planets and stars.

Now, Zammit and his team are now moving their attention to other molecules of astrophysical, medical and industrial importance. Additionally, they are extending the technique to design molecular shattering with positrons, protons, and antiprotons.