Researchers make ‘significant progress’ in quantum simulations of molecular electron transport

Rice University researchers have made significant progress in simulating molecular electron transport, a fundamental process that underpins countless physical, chemical, and biological processes. The study, published in Science Advances, uses a trapped ion quantum simulator to model electron transfer dynamics with unprecedented tunability, opening new lines of scientific exploration in fields ranging from molecular electronics to photosynthesis. It details opening opportunities.

Electron transport is important for processes such as cellular respiration and energy harvesting in plants, but it has long posed a challenge to scientists because it involves complex quantum interactions. Current computational techniques often fall short of capturing the full extent of these processes. An interdisciplinary team at Rice University, including physicists, chemists, and biologists, has developed a programmable system that allows independent control of the key components of electron transfer: donor and acceptor energy gaps, electronic and vibrational coupling, and environmental dissipation. We addressed these challenges by creating a quantum system.

The researchers demonstrated that using an ionic crystal confined in a vacuum system and manipulated by laser light, they can simulate real-time spin dynamics and measure transfer rates over a variety of conditions. The discovery not only tests an important theory of quantum mechanics, but also opens the way to new insights into light-harvesting systems and molecular devices.

“This is the first time that a model of this kind has been simulated on a physical device, including the role of the environment and even adjusting it in a controlled way,” said Guido Pagano, principal investigator, Physics and Astronomy. the assistant professor said. “This represents a major advance in our ability to use quantum simulators to investigate models and regimes relevant to chemistry and biology. The hope is that by harnessing the power of quantum simulation, we will eventually It’s about being able to explore scenarios that are taking place.” Classical computational methods are not accessible. ”

A research team has achieved an important milestone by successfully reproducing the standard model of molecular electron transport using a programmable quantum platform. Through precision engineering of tunable dissipation, the researchers investigated both adiabatic and nonadiabatic regimes of electron transport and demonstrated how these quantum effects operate under different conditions. Furthermore, their simulations identified optimal conditions for electron transfer similar to the energy transport mechanisms observed in natural photosynthetic systems.

“Our research is driven by the question: Can we directly simulate chemical mechanics using quantum hardware?” Pagano said. “Specifically, can we incorporate into these simulations the environmental influences that play important roles in processes essential to life, such as photosynthesis and electron transfer in biomolecules? Directly simulating electron transfer in biomolecules Addressing this issue is important because it may provide valuable insights into the design of new light-harvesting materials. ”

The implications for practical applications are far-reaching. Understanding electron transfer processes at this level could lead to breakthroughs in the development of new materials for renewable energy technologies, molecular electronics, and even quantum computing.

“This experiment is a promising first step toward a deeper understanding of how quantum effects influence energy transport, especially in biological systems such as photosynthetic complexes,” Harry C. Wies and Olga・K. Wies study co-author Jose N. Onuchik said. Chair of Physics, Professor of Physics, Astronomy, Chemistry, and Biological Sciences. “The insights gained from this type of experiment could inspire the design of more efficient light-harvesting materials.”

Study co-author Peter G. Wallins, DR Bullard Welch Foundation Professor of Science and professor of chemistry, biological sciences, physics, and astronomy, emphasized the broader significance of the findings. said, “This study bridges the gap between theoretical predictions and experimental verification.” , provides an exquisitely tunable framework for exploring quantum processes in complex systems. ”

The research team plans to expand their simulations to include more complex molecular systems, such as those involved in photosynthesis and DNA charge transport. The researchers also hope to exploit the unique capabilities of the quantum platform to investigate the role of quantum coherence and delocalization in energy transfer.

“This is just the beginning,” said Hung Pu, co-lead author of the study and professor of physics and astronomy. “We are excited to explore how this technology can help unravel the quantum mysteries of life and beyond.”

Other co-authors of the study include graduate students Vithal Soh, Midodna Duraisamy Suganthi, Abhishek Menon and Minjian Zhu, and research scientist Roman Jurabel.