RSC Mechanochemistry is excited to present October’s Paper of the month, titled A computational model for predicting triplet excitation energy distributions under ball-milling conditions. This study by Luis Manuel Frutos and colleagues presents a computational model to predict triplet excitation energy distributions under ball-milling conditions.
“Our research group has a long-standing background in investigating excited-state properties in molecular systems as well as the mechanical control of processes in excited states, including the study of non-vertical triplet energy transfer where we developed some theoretical models,” says Dr Frutos about the inspiration behind this study. “The convergence of this background with our recent contributions to the theoretical study of ball-milling processes led us to explore mechano-photochemistry under ball-milling conditions, where this work is framed and that constitute our first contribution.
“We are particularly interested in developing theoretical and computational tools useful for the scientific community in the mechanochemistry field. Combining mechanical input with electronic excited states introduce significant complexity but also versatility to reach new goals for instance in synthesis or photocatalysis applications. Understanding this interplay may encourage experimental community to further explore this area.”
Asked about the impact of their work for the mechanochemistry field, Dr Frutos added: “Our primary goal is to develop computational models/tools to advance in modelling mechanochemical processes to advance in overcoming the gap between experimental work and computational predictions. Ball-milling processes are exceptionally complex from the computational point of view. We hope this framework will provide not only an approach to understand the effect of ball-milling on triplet excitation energies, but a simple first approach to model, understand and rationalize these processes.”
Want to discover more? Read their article for free:
Alejandro Jodra, Manuel Temprado, Luis Manuel Frutos
RSC Mechanochem. 2026, Advance Article, DOI: 10.1039/D6MR00065G
In my field of soft matter mechanochemistry, we have seen some pretty exciting progress thanks to the development of increasing numbers of synthetic molecules that respond to mechanical force in specific ways. Some key examples are mechanochromic, mechanofluorescent and mechanoluminescent reporters, as well as force-triggered release mechanisms through mechanochemical linkers, reactions kick-started by radicals or mechanocatalysts, mechanochemical switches, and, more recently, artificial catch bonds. What is really exciting is that more and more of these mechanoresponsive systems are working in water, which opens up a lot of possibilities for integrating them with biological systems.
There is considerable evidence that mechanochemistry is often better than other synthetic methods, especially solution-based ones. Mechanochemistry uses mechanical force to drive chemical reactions, and it can be more efficient, resource-saving and environmentally friendly than traditional solutions.
Mechanochemistry has always been a paradigm-shifting method for conducting chemical reactions. While we often celebrate groundbreaking ideas in hindsight, they are not always embraced immediately. Consider Galileo Galilei, who faced life imprisonment for endorsing Copernicus’ theory that the Earth orbits the sun. Similarly, Alfred Wegener encountered not just skepticism, but outright hostility for proposing the concept of continental drift, suggesting that continents were once connected and moved across the Earth. One of Wegener’s detractors stated “It is certain the Wegener’s theory was established with a superficial use of scientific methods, ignoring the various fields of geology.” He continued to state “We can only try to keep our distance and beg him not to deal with geology any longer…” Even Einstein’s view of quantum physics was not all that favorable, famously stating “God does not play dice with the Universe” and describing what we now call quantum entanglement as “spooky action at a distance”. These examples highlight not just a mere clash of ideas, but also the hostility directed towards the individuals advocating them.
Mechanochemistry has the potential to revolutionise many industrial applications, such as energy, nanomaterials, and environmental remediation. By using mechanochemistry, our industry can potentially reduce their costs, waste, and environmental impact, while increasing their efficiency, quality, and innovation. Mechanochemistry can also enable the discovery of new compounds and mechanisms that are inaccessible by conventional methods.