Supercomputers Reveal How to Speed Up Chemical Reactions at the Air–Water Interface

Supercomputer simulations chemical reactions

In a groundbreaking study using one of the most powerful supercomputers ever built, scientists at Oak Ridge National Laboratory (ORNL) have shed new light on a long-standing mystery in chemistry: how exactly water influences chemical reaction rates when air meets liquid. The results are not only scientifically illuminating—they could have far-reaching implications for greener industrial processes, drug development, and carbon capture.

Where Air Meets Water: The Forgotten Frontier

Most chemistry textbooks focus on reactions occurring in bulk solutions or gases, but there’s a critical space that is often overlooked—the thin, dynamic interface where air meets water. It turns out, this boundary layer plays a crucial role in shaping the efficiency and outcome of many real-world reactions, including nucleophilic substitution (SN2) reactions that underpin processes ranging from ibuprofen synthesis to atmospheric CO₂ transformations.

Simulating the Invisible with Supercomputing Power

The research team, led by Dr. Vyacheslav Bryantsev and Dr. Santanu Roy at ORNL, leveraged the computational muscle of the now-retired Summit supercomputer to model thousands of molecular trajectories with unprecedented precision. Using the open-source CP2K software, they simulated how negatively charged amino acids interact with gas molecules at the air–water boundary, down to the electron level.

The simulations revealed a fascinating insight: when molecules are coaxed to the air–water interface, the surrounding water exerts less dynamic "drag" on them. This reduced coupling means the chemical reaction proceeds faster—up to 15% faster in some scenarios—than it would in bulk water.

Redefining Reaction Rates with Interface Engineering

While it's long been assumed that water mediates chemical reactions, this study provides the first atomic-level validation of how that mediation occurs—and more importantly, how it can be manipulated. By introducing surfactant molecules to attract reactants toward the interface, the researchers were able to control the spatial positioning and thus influence the rate of chemical reactions.

This insight could be game-changing for fields ranging from pharmaceuticals to environmental chemistry, where reaction efficiency is crucial. Imagine tailoring catalysts or surface treatments that specifically optimize air–water interfaces to supercharge reactions without the need for heat or pressure.

A Glimpse into the Future of Computational Chemistry

The study also highlights the irreplaceable value of supercomputing in modern chemistry. Modeling the nonequilibrium behavior of water and its interactions with reactive species at the atomic level would be impossible without parallelized, high-performance computing infrastructure like Summit.

As we move into an era where AI and quantum simulations increasingly complement traditional experimentation, the methods demonstrated here could serve as a blueprint for unlocking other hidden efficiencies across the periodic table and beyond.

🔗 Original article from Phys.org: https://phys.org/news/2025-06-supercomputer-simulations-chemical-reaction-air.html

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