Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ ZENODOarrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Conference object . 2023
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Conference object . 2023
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
https://doi.org/10.5281/zenodo...
Article . 2023
License: CC BY
Data sources: Sygma
versions View all 4 versions
addClaim

This Research product is the result of merged Research products in OpenAIRE.

You have already added 0 works in your ORCID record related to the merged Research product.

NanoConstruct: A toolbox for the digital reconstruction of Energy Minimized NanoParticles, Nanosheets and NanoTubes Powered by Enalos Cloud Platform

Authors: Kolokathis, Panagiotis D.; Sidiropoulos, Nikolaos K.; Tsoumanis, Andreas; Papadiamantis, Anastasios G.; Lynch, Iseult; Afantitis, Antreas;

NanoConstruct: A toolbox for the digital reconstruction of Energy Minimized NanoParticles, Nanosheets and NanoTubes Powered by Enalos Cloud Platform

Abstract

Computational tools have been widely used for predicting material properties in the past. Nowadays, the rapid development of computers has increased interest in these tools due to their speed and low cost compared to physical experiments. Furthermore, mixing nanomaterials with other materials to create sols, emulsions, gels, or foams can lead to improved material properties. Efficient computational screening techniques are needed to quickly discover the most promising combinations. Atomistic simulations can be used for the screening process after digitally reconstructing the systems to be investigated. However, digitally reconstructing systems containing secondary phases, such as Nanoparticles (NPs), Nanosheets (NSs), and/or Nanotubes (NTs), is not a straightforward task. NanoConstruct (http://enaloscloud.novamechanics.com/diagonal/nanotube/), a toolbox powered by the Enalos Cloud Platform (enaloscloud.novamechanics.com), has been developed to overcome this barrier. NanoConstruct uses Crystallographic Information Files available on crystallographic databases as input to geometrically reconstruct crystalline NPs, while maintaining stoichiometry by removing excess atoms on the surface. Additionally, NanoConstruct searches the OPENKIM database and selects the Force-Field (FF) that is less generic and simultaneously contains every chemical element of the NP. The option to select a different OPENKIM FF than the suggested one is also available. After the FF selection, energy minimization is applied to investigate the NP's stability, while several descriptors are calculated for subsequent Machine Learning analysis. A similar procedure is applied for the NS and NT construction.

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
    OpenAIRE UsageCounts
    Usage byUsageCounts
    visibility views 33
    download downloads 15
  • 33
    views
    15
    downloads
    Powered byOpenAIRE UsageCounts
Powered by OpenAIRE graph
Found an issue? Give us feedback
visibility
download
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
OpenAIRE UsageCountsDownloads provided by UsageCounts
0
Average
Average
Average
33
15
Green