Penn Engineering’s Prashant Purohit (left) and Celia Reina (right), in collaboration with recent doctoral graduate Travis Leadbetter, have spent years developing a mathematical ‘Rosetta stone’ that can translate molecular movements into predictions of larger effects.
2 min. read
Researchers at Penn’s School of Engineering and Applied Sciencehave developed a mathematical “Rosetta Stone” that translates atomic and molecular movements into predictions of larger-scale effects, like proteins unfolding, crystals forming and ice melting, without the need for costly, time-consuming simulations or experiments. That could make it easier to design smarter medicines, semiconductors, and more.
Penn Engineering’s Prashant Purohit (left) and Celia Reina.
(Image: Bella Ciervo)
In a recent paper in theJournal of the Mechanics and Physics of Solids, the Penn researchers used their framework, Stochastic Thermodynamics with Internal Variables (STIV), to solve a 40-year problem in phase-field modeling, a widely used tool for studying the shifting frontier between two states of matter, like the boundary between water and ice or where the folded and unfolded parts of a protein join.
“Phase-field modeling is about predicting what happens at the thin frontier between phases of matter, whether it’s proteins folding, crystals forming or ice melting,” says Prashant Purohit, professor in mechanical engineering and applied mechanics (MEAM) and one of the paper’s co-authors. “STIV gives us the mathematical machinery to describe how that frontier evolves directly from first principles, without needing to fit data from experiments.”
In another new paper in the Journal of Non-Equilibrium Thermodynamics, the researchers generalize the framework, giving it broader mathematical power. “Just as the Rosetta Stone unlocked countless ancient texts, the STIV framework can translate microscopic movements into larger-scale behavior across non-equilibrium systems,” saysCelia Reina, associate professor in MEAM and the papers’ senior author.
“STIV could potentially help us design new materials,” adds Reina. “In the same way the Rosetta Stone allowed scholars to compose in hieroglyphs, this framework could let us start with the property we want and work backward to the molecular movements that create it.”
Nanoparticle blueprints reveal path to smarter medicines
New research involving Penn Engineering shows detailed variation in lipid nanoparticle size, shape, and internal structure, and finds that such factors correlate with how well they deliver therapeutic cargo to a particular destination.
A generous gift from alumni Glenn and Amanda Fuhrman brings the work of internationally acclaimed artist Jaume Plensa to the University of Pennsylvania. The latest addition to the Penn Art Collection expands Philadelphia's public art.
A massive chunk of ice, a new laser, and new information on sea-level rise
For nearly a decade, Leigh Stearns and collaborators aimed a laser scanner system at Greenland’s Helheim Glacier. Their long-running survey reveals that Helheim’s massive calving events don’t behave the way scientists once thought, reframing how ice loss contributes to sea-level rise.
