Thrust C Goals

(i) Understand in atomistic detail the function of encapsulated molecular reaction centers

(ii) Co-design spatially distinct interphases for species-specific permeabilities and stabilities at low flux

Methods and Approaches

• Atomistic first principles theory
• Molecular dynamics simulations
• Molecular-level spatial control of multicomponent surface coatings
• Nanoreactor-level characterization of electrical and electrochemical properties