Charge state-dependent ion condensation near conjugated polymer backbones

Organic mixed ionic/electronic conductors (OMIECs) have shown promise for myriad applications. However, there remain clear gaps in the precise understanding of the fundamental mechanisms of mixed conduction/charging. Among these is the knowledge of the counterion position within crystallites as a function of the distance from the electronic charge transporting backbone. Here, operando experimental data and molecular dynamics simulations show that the counterion position within a prototypical OMIEC poly(2-(4,4′-bis(2-methoxyethoxy)-5′-methyl-[2,2′-bithiophen]-5-yl)-5-methylthieno[3,2-b]thiophene) (pgBTTT) changes as a function of the polymer charge state. Specifically, we show that the counterions reside far away from the backbone at low doping, and condense to positions near the backbone at increased potentials.  This dataset can be broadly grouped into 1) experimental data (spectroelectrochemistry, resonant, and non-resonant diffraction), 2) molecular dynamics simulations (st..., , , # README — Charge state-dependent ion condensation near conjugated polymer backbones.

This folder contains data and analysis scripts associated with the manuscript entitled \"Charge state-dependent ion condensation near conjugated polymer backbones.\" Each sub-folder has its own associated read-me for clarity when needed, in particular pertaining to the explanation of workflows and the use of analysis scripts.

All data are stored within 'Data_for_Ion_Condensation_Manuscript.zip', where the folders and subfolders are organized as follows:

| High Level Folder | Sub Folder | Content summary |
| ------------------- | --------------------------------------- | ---------------------------------------------------------------------------------------------------------------- |
| Experiment | Monochromatic hard energy (pgBTTT NaCl) | contains data & analysis scr...,