PFAS Materials Projects
Design the material around the molecular mechanism.
PFAS capture depends on more than attraction. Our atomistic models expose how resin chemistry, hydration, morphology and guest identity combine to shape selectivity.
A material-level view of PFAS selectivity.
We model the full hydrated binding environment and compare realistic guest and material states to clarify what should change in the next material design.
One resin model. 110 simulations.
After parameterizing a novel ion-exchange resin, we reused the validated build across PFAS identity, resin quaternization and alkyl chain length. One model-building effort became a comparative design dataset.
Charge, hydration and morphology.
Cross-link density, ion-exchange loading and water distribution affect whether PFAS can reach favorable regions. Explicit guest structures separate electrostatic and hydrophobic contributions across chain lengths.
Binding is an ensemble.
Conformations, protonation states and guest chain lengths create multiple binding microstates. Free-energy calculations distinguish favorable contacts from hydration penalties to guide branching, charge placement and local hydrophobicity.
Keep the sites accessible.
Electrostatic attraction contributes only when charged sites remain accessible through the hydrated matrix. Functionalization should preserve access without excess water uptake; the balance shifts with guest size.
Turn a complex matrix into a focused next experiment.
Define
Specify target PFAS, water chemistry, material variables and experimental readout.
Represent
Build material, guest microstates and a realistic hydrated environment.
Compare
Analyze binding modes, accessibility and selectivity trends.
Apply
Prioritize synthesis changes or operating conditions for testing.
Which capture bottleneck is holding up your program?
We can scope a focused model around your material, target compounds and existing measurements, then define validation before prediction.
p.jarowski@chemalive.com ↗