New Approach Enables to Monitor Electron Behavior during Chemical Reactions

New Approach Enables to Monitor Electron Behavior during Chemical Reactions

Researchers from University of Paderborn demonstrated the ability to observe electrons’ movements during a chemical reaction

High-Performance Computing (HPC) is an important tool for understanding atomic-level interactions, verifying experimental observations, and for studying electron behavior during a chemical reaction in more detail. A team of researchers from University of Paderborn and the Fritz Haber Institute Berlin used experiments with computational models to observe electrons’ movements during a chemical reaction.  In 2017, the team collaborated with University of Duisburg-Essen to excite an atomic-scale system to observe photo-induced phase transitions (PIPTs) in real time.

In the current research, the team focused on tracking the behavior of constituent electrons after being excited by a laser pulse. In a previous research in 2017 that was published in the journal Nature, the team demonstrated the measurement of the atomic movement and revealed the movement of atoms moved during the chemical reaction. In the current research, the team demonstrated the ability to monitor the electrons during chemical reaction. Electrons acts as a glue that chemically binds atoms together. However, a laser pulse can excite an electron to create the so-called ‘photohole’. Although these photoholes only last for several femtoseconds, they may lead to the breaking of chemical bonds, thereby forming new bonds. A laser pulse when beamed on an indium nanowire causes the system to form a metallic bond. This in turn defines the phase change of iridium nanowire into an electrical conductor.

Supercomputing simulations with the help of HPC allow researchers to induce the electrons’ paths in motion, thereby helping to explore the full pathway of reaction. The team run first principles simulations, which suggests that they start with no assumptions about how an atomic system works. The team later computationally models atoms and their electrons under the experimental conditions. These intensive, first principles calculations rely on leading-edge supercomputing resources. According to the researchers, the findings aided in better understanding of important role that photoholes play in shaping energy distribution across a system. This in turn offers a reliable computational method that can simulate extremely fast phase transitions. The research was published in the journal Science on November 16, 2018.





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