Scott Milner
Pennsylvania State University, PA·Engineering
Many clean-energy and water technologies depend on what happens where molecules meet a surface. This includes a metal electrode bathed in salty liquid, or a polymer membrane that lets some molecules through and blocks others.
- Fields
Engineering
Chemistry
Materials Science
- Topics
molecular dynamics
density functional theory
multiscale modeling
- Grants
- 2 known grants, through Nov 2027
What they work on
- Develop an integrated method combining constant-potential density functional theory (DFT) and classical molecular dynamics with a full electrochemical double layer to predict activation barriers of proton-electron transfer steps at electrodes.
- Build transferable simulation potentials for solvent-metal and ion-metal interactions, validate predictions against measured barriers and double-layer properties, and predict how reaction rates vary with electrode metal and electrolyte ions.
- Develop validated ion potentials and fast atomistic simulations to build realistic, well-equilibrated polymer membrane structures for reverse osmosis, flow battery and lithium-recovery membranes.
- Compute transfer free energies and full transport coefficients in simulated membranes to quantify ion exclusion and fluxes, and test competing models such as Donnan versus size exclusion.
More about the research
These interfaces are hard to observe directly at the atomic scale. Computer simulations can act as "molecular movies" that show how they work, but only if the simulations are accurate. The lab's two projects develop and apply simulation methods to predict how electrodes and membranes behave, to guide better designs.
Why it matters
Better simulations of electrodes and membranes could speed the design of materials for hydrogen fuel cells, water electrolysis, and carbon dioxide conversion to fuels. They could also improve membranes for desalination, flow batteries that store wind and solar power, and lithium recovery for electric vehicles. Membrane separations use far less energy than boiling-based ones, so better designs could cut industrial energy use.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Closest labs
Tod Pascal
University of California-San Diego, CA·Chemistry·Early-career
Develop an interface-sensitive fluctuating charge model, in which atomic charges adjust to their surroundings, so that lithium in metallic, semi-metallic and ionic states can be simulated together in one simulation cell.
Feifei Shi
Pennsylvania State University, PA·Chemistry·Early-career
Characterize electrical double layer properties in lithium-ion battery electrolytes by electrocapillarity on a static mercury electrode, measuring interfacial free energy, ion surface excess and potential of zero charge.
Md Mahbubul Islam
Wayne State University, MI·Materials Science·Early-career
Predict how structure relates to catalytic activity for single-atom catalysts on nitride MXenes and transition metal oxides in Mg-CO2 batteries, using density functional theory combined with machine learning.
The school
Pennsylvania State University: 60 labs on PI Pages, $1.3B a year on research, 743 research doctorates a year.
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