ChatUnderstanding why neutral atoms attract at a distance yet repel violently when pressed together baffled early physicists; John Lennard-Jones's 1924 mathematical formula gave science its universal model of non-bonded molecular interactions.
A century ago, physicists stood at the dawn of quantum mechanics, struggling to understand the microscopic forces that allow gases to condense into liquids and liquids to freeze into solids without forming chemical covalent bonds.
At long ranges, van der Waals dispersion pulls neutral atoms together, while at short ranges, Pauli repulsion violently prevents electrons from occupying the same space. Finding a simple, computationally tractable mathematical function to describe this interplay seemed impossible.
In 1924, John Lennard-Jones proposed the iconic 12-6 potential: attractive forces scale as , while repulsive forces scale as . For one hundred years, this remarkably durable equation has anchored molecular dynamics, fluid mechanics, and polymer simulations across chemistry and physics.
As modern quantum computing and ab initio simulations replace empirical formulas, the centenary of the Lennard-Jones potential highlights how simple, physically intuitive approximations can power a century of breakthrough molecular discoveries.
100 Years of the Lennard-Jones Potential
It is now 100 years since Lennard-Jones published his first paper introducing the now famous potential that bears his name. It is therefore timely to reflect on the many achievements, as well as the limitations, of this potential in the theory of atomic and molecular interactions, where applications range from descriptions of intermolecular forces to molecules, clusters, and condensed matter.
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