Published December 14, 2022 | Version 1
Journal article Open

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

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Additional details

Related works

Cites
Journal article: 10.1021/acsnano.2c07558 (DOI)

Funding

Molecular Control of Bioinspired Supramolecular Polymers with Fuel-Regulated Dynamic Behavior IZLIZ2_183336
Swiss National Science Foundation
DYNAPOL – Modeling approaches toward bioinspired dynamic materials 818776
European Commission