READ ME File For ‘Dataset supporting the PhD Thesis 'Applying ab initio and statistical methods to PEDOT with AlCl4- for enhanced theoretical understanding and energy storage applications'’

Dataset DOI: https://doi.org/10.5258/SOTON/D2915

ReadMe Author: Benjamin Craig, University of Southampton 0000-0001-6948-4320

This dataset supports the thesis entitled 'Applying ab initio and statistical methods to PEDOT with AlCl4- for enhanced theoretical understanding and energy storage applications’

AWARDED BY: University of Southampton

DATE OF AWARD: 2024

DESCRIPTION OF THE DATA

This dataset contains:

* Input/configuration files for computational chemistry software (Gaussian and NWChem), either at B3LYP 6-31G* D3 or B3LYP 6-31+G* D3.
* Cluster Assisted Statistical Mechanics (CASM) folder structures for 4-, 6- and 12-PEDOT.
* Spreadsheets containing results and post-processing of results.

For the 4-PEDOT, 6-PEDOT and 12-PEDOT statistical mechanics and cluster expansion investigations, the initial configurations are detailed in spreadsheet files stored within Configs_for_different_oligomer_lengths.zip.

All spreadsheets related to the post processing of data into graphs are contained within Post-processing_spreadsheets.zip:
* The data related to investigations into the electronic structure of single chains of PEDOT with and without anions and for the functional comparison between B3LYP and wB97XD, are contained within Single_Chains_Comparison.xlsx (Chapters 5 and 8).
* Graphs related to the literature review are in Lit Review Graphs.xlsx (Chapter 2).
* The Cluster_Scores_and_Set_up.xlsx contains the data used to generate the statistical mechanics results and the analysis of the cluster expansion results and Monte Carlo results (Chapters 5 and 9).

The input files for NWChem are provided for the 6- and 12-PEDOT systems, within 6_PEDOT_inputs.zip and 12_PEDOT_inputs.zip.

One sample ab initio molecular dynamics input file for NWChem is included “Sample AIMD molecular dynamics input file.nw”.

Two sample Gaussian input files have also been uploaded. The first is “Gaussian charge analysis of relaxed structure example.gjf”, which is a calculation that takes a pre-relaxed geometry and then carries out Merz-Kollman charge analysis on it. The second is “Sample 6-PEDOT Gaussian structural relaxation file.gjf” which is a full structural relaxation.

The full CASM file structures for 6-PEDOT and 12-PEDOT cluster expansion investigations have been included within CASM_models_6-_and_12-PEDOT.zip.

Date of data collection: [2018/9/01 to 2023/12/30]

Information about geographic location of data collection: 

Licence:
CC BY ND

Related projects/Funders:
The authors acknowledge support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd's Register Foundation [G0086], a charitable foundation which helps to protect life and property by supporting engineering-related education, public engagement and the application of research, and from the Engineering and Physical Sciences Research Council, through the Centre for Doctoral Training in Energy Storage and its Applications at the University of Southampton [EP/L016818/1]. We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/T022213/1, EP/W032260/1 and EP/P020194/1), and for the use of the IRIDIS High Performance Computing Facility, and associated support services at the University of Southampton.

Related publication:
B. Craig, T. Schoetz, A. Cruden, and C. Ponce de Leon, "Review of current progress in non-aqueous aluminium batteries," Renewable and Sustainable Energy Reviews, vol. 133, 2020, doi: 10.1016/j.rser.2020.110100

B. Craig, C.-K. Skylaris, T. Schoetz, and C. Ponce de Leon, "A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries," Energy Reports, 2020, doi: 10.1016/j.egyr.2020.03.025

B. Craig, C.-K. Skylaris, C. P. de Leon, and D. Kramer, "Ab initio molecular dynamics study of AlCl4? adsorption on PEDOT conducting polymer chains," Energy Reports, vol. 7, pp. 111-119, 2021, doi: 10.1016/j.egyr.2021.02.035

B. Craig, P.S.M Townsend, C. P. de Leon, C.-K. Skylaris, and D. Kramer, “An electronic structure investigation of PEDOT with AlCl4- anions, a promising redox combination for energy storage applications”, Polymers, 2024, doi: 10.3390/polym16101376

T. Schoetz, B. Craig, C. Ponce de Leon, A. Bund, M. Ueda, and C. T. J. Low, "Aluminium-poly(3,4-ethylenedioxythiophene) rechargeable battery with ionic liquid electrolyte," Journal of Energy Storage, vol. 28, pp. 101176-101185, 2020, doi: 10.1016/j.est.2019.101176

Date that the file was created: 12/05, 2024