Hello,

I am studying PEG-based ionic liquid systems in Materials Studio. Using the Ion Cluster Population Analysis tool, I confirmed that adding PEGDE suppresses ion clustering and increases free-ion populations. However, the heat-map representation is 2D, and I would like to more intuitively visualize ion dispersion.

Specifically, I want to generate a 3D spatial distribution of cations and anions around PEG chains, similar to the spatial distribution function (SDF) visualization in “Solvation Structure of Poly(ethylene glycol) in Ionic Liquids” (Asai et al., Macromolecules, 2013), where cations are localized near PEG oxygens and anions are distributed randomly.

Does Materials Studio have a built-in feature or script to generate polymer-centered 3D ion density / SDF-like maps? If not, is there a recommended workflow or MaterialsScript method for producing such 3D solvation visualizations? Any guidance or script suggestions would be greatly appreciated.

Thank you.

Reference: Solvation Structure of Poly(ethylene glycol) in Ionic Liquids (Asai et al., Macromolecules, 2013)