Research data on: "Supramolecular Semiconductivity through Emerging Ionic Gates in Ion−Nanoparticle Superlattices"
- 1. Department of Applied Science and Technology, Politecnico di Torino, 10129 Torino, Italy
- 2. Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, 6962 Lugano-Viganello, Switzerland
- 3. Department of Organic Chemistry, Weizmann Institute of Science, Rehovot 76100, Israel
- 4. Department of Applied Science and Technology, Politecnico di Torino, 10129 Torino, Italy; Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, 6962 Lugano-Viganello, Switzerland
Description
This repository contains the set of data shown in the paper "Supramolecular Semiconductivity through Emerging Ionic Gates in Ion−Nanoparticle Superlattices", published on ACS Nano (DOI: 10.1021/acsnano.2c07558).
All the input data needed to run the simulations and get the results are organized in 2 different folders:
* `1 - CoarseGrainedSimulations/`
in this folder there are all the Gromacs input files necessary to reproduce the coarse-grained simulations shown in the article.
* `2 - SOAP&PAMM-Analysis/`
this folder contains an example case and the scripts to reproduce the SOAP and PAMM analysis discussed in this work. In particular, the example (`ExampleCase-300K-E=0.05/`) is referred to the simulation at T = 300 K and E = 0.05 V/nm, and contains the reduced trajectory - necessary for the further analysis. From the Jupyter script `get_soap.ipynb` it is possible to implement the SOAP analysis, from the script `get_pca.ipynb` it is possible to value the PCA analysis, and from the script `pamm_clustering.ipynb` it is possible to perform the PAMM clustering analysis.
Files
NPsuperlattices-main.zip
Files
(65.3 MB)
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Additional details
Related works
- Cites
- Journal article: 10.1021/acsnano.2c07558 (DOI)