This readme file was generated on 2025-08-10 by Kislon Voitchovsky



GENERAL INFORMATION



Title of Dataset: Comparative molecular dynamics simulations of charged solid-liquid interfaces with different water models (main paper and supplementary materials)





Author/Principal Investigator Information

Name: Mahdi Tavakol

ORCID: 

Institution: University of Durham

Address: Lower Mountjoy, South Rd, Durham DH1 3LE, United Kingdom

Email: mahditavakol90@gmail.com



Author/Associate or Co-investigator Information

Name: Kislon Voitchovsky

ORCID: https://orcid.org/0000-0001-7760-4732

Institution: University of Durham

Address: Lower Mountjoy, South Rd, Durham DH1 3LE, United Kingdom

Email: kislon.voitchovsky@durham.ac.uk





Date of data collection: from 2023-01-01 to 2024-10-01 



Geographic location of data collection: Durham (United Kingdom) )



Information about funding sources that supported the collection of the data: EPSRC 





SHARING/ACCESS INFORMATION



Licenses/restrictions placed on the data: CC-BY



Links to publications that cite or use the data: 



Links to other publicly accessible locations of the data: 



Links/relationships to ancillary data sets: 



Was data derived from another source? No

If yes, list source(s): -



Recommended citation for this dataset: 

Tavakol, M, Voitchovsky, K. (2025):  Comparative molecular dynamics simulations of charged solid-liquid interfaces with different water models.  Durham University.  (dataset).  DOI:  http://doi.org/10.15128/r3vq27zn425







DATA & FILE OVERVIEW

Please see file "filesIndex" for details of the different simulation sequences



File List: 

1. Folder "Pure Water" contains all the relevant simulations conducted in bulk water, and which results are presented in the main paper.





2. Folder "Charged" contains all the relevant simulations conducted in water at the interface with a silica slab, and which results are presented in the main paper.





Relationship between files, if important: 



Additional related data collected that was not included in the current data package: 



Are there multiple versions of the dataset? No

If yes, name of file(s) that was updated: 

Why was the file updated? 

When was the file updated? 





METHODOLOGICAL INFORMATION



Description of methods used for collection/generation of data: MD simulations as described in the main text of the work.



Methods for processing the data: 



Standard MD tools or python protocols as described in the manuscript



Standards and calibration information, if appropriate: 



Environmental/experimental conditions: N/A


Describe any quality-assurance procedures performed on the data: 



People involved with sample collection, processing, analysis and/or submission: Mahdi Tavakol and Kislon Voitchovsky