DOI: 10.5061/dryad.b8gtht7q0
title: Data from: Charge state-dependent ion condensation near conjugated polymer backbones

description: 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 (structure generation and analysis), and 3) calculated grazing-incidence resonant X-ray diffraction (GIRXRD) data based on the molecular dynamics simulations. Detailed methods associated with generation and collection of the data can be found in the supporting information of the main manuscript.
description: # 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 scripts associated with hard energy 5M NaCl experiments at SSRL | | 
 
 | Spectroelectrochemistry | contains raw spectroelectrochemistry data | |
 
 
 | Tender resonant diffraction | contains data & analysis scripts
 associated with resonant tender experiments at BNL (GIRXRD) | | GIRXRD
 calculations | --- | contains all files relevant to calculating GIRXRD
 from MD data | | MD | Analysis | analysis code for generating plots seen
 in manuscript from files generated with workflow detailed in "MD
 Doping" | | 
 
 | CIF Files | generated .cif files | | 
 
 | MD Doping | instructions and scripts for running the MD simulations | |
 
 
 | MD plot data (scattering data) | contains raw data for all plots in the
 manuscript that pertain to the MD simulations | \-- authors -- These data
 were curated by Dilara Meli and Quentin Thomas in support of the
 mansucript entitled "Charge state-dependent ion condensation near
 conjugated polymer backbones."