Millions of Recipes for Better Batteries express

Original: "Discovery of Polymer Electrolytes with Bayesian Optimization and High-Throughput Molecular Dynamics simulations"

· Antonia S. Kuhn, Jurğis Ruža, KyuJung Jun, Pablo Leon, Rafael Gómez-Bombarelli

arXiv:2602.17595 · 2026-02-19 · CC BY 4.0 · 1 min

Materials

A computer sifted through 1.7 million polymer variants and found ones that conduct ions better than the usual material.

Modern batteries with liquid electrolytes can leak or catch fire. Polymer electrolytes (solid, plastic-like materials) solve that problem, but ions move through them more slowly, so the battery loses power.

Researchers set up a virtual assembly line: a computer program generated new polymer structures the way a chef experiments with new dough recipes. Out of 1.7 million options, the algorithm picked 767 promising ones and calculated how lithium ions move through each. The best samples outperformed the standard polyethylene oxide with lithium salt — the current benchmark.

Key finding: branched molecules and ketone groups (an oxygen atom double-bonded to carbon) create more "bridges" for ions to hop across, speeding up their transport.

The method works for sodium batteries too: comparisons showed that sodium ions are larger and move differently, but suitable polymers can still be found. This approach is like searching for a needle in a haystack, but instead of hands you have a supercomputer, and instead of hay, millions of chemical formulas.

Whole graph →

Polyethylene oxide is the same material used in some laxatives and cosmetics, but with lithium salt it conducts ions.

Scientists

Erwin Schrödinger Hugh Everett III Paul Dirac Michael Berry

Concepts

electrolyte transport electrolyte lithium ion sodium battery solid state battery electrode polymer materials discovery hydrogen storage materials electron ion collider candidate ion channel lithium ion battery particle detection methods

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Millions of Recipes for Better Batteries express