Data

Ruthenium Nanoparticle Data Set

Commonwealth Scientific and Industrial Research Organisation
Barnard, Amanda ; Opletal, George
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.25919/5e30b8fa67484&rft.title=Ruthenium Nanoparticle Data Set&rft.identifier=10.25919/5e30b8fa67484&rft.publisher=Commonwealth Scientific and Industrial Research Organisation (CSIRO)&rft.description=This is a set of 2500 ruthenium (Ru) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized (fully relaxed) using molecular dynamics with an embedded atom (EAM) interatomic potential, at various temperatures and growth rates. All files are in XYZ format, and the naming convention is defined in the accompanying csv file that lists all of the structural features and property indicators (see Supporting Attachments). Sizes range from 61 atoms to 17428 atoms, with both crystalline and non-crystalline configurations and regions. Each nanoparticle has been characterised using a variety of topological features, including size, lattice structure, surface curvature and a number of order parameters. The final five columns in the accompanying csv file are target labels, providing the concentration of classes of surface structures responsible for different types of catalytic reactions, the total energy and the excess formation energy. Links to publications describing these property labels are provided in the Supporting Attachments. Other features can also be used as labels as desired.Simulated by Amanda Barnard for the purposes of studying the impact of polydispersivity on the properties of ruthenium nanoparticle ensembles.&rft.creator=Barnard, Amanda &rft.creator=Opletal, George &rft.date=2020&rft.edition=v1&rft_rights=All Rights (including copyright) CSIRO 2019.&rft_rights=CSIRO Data Licence https://confluence.csiro.au/display/daphelp/CSIRO+Data+Licence&rft_subject=material, molecular dynamics, nanoparticle, nanostructure, computational, simulation, results, ruthenium, xyz, configurations, structures&rft_subject=Condensed Matter Modelling and Density Functional Theory&rft_subject=PHYSICAL SCIENCES&rft_subject=CONDENSED MATTER PHYSICS&rft_subject=Artificial Intelligence and Image Processing not elsewhere classified&rft_subject=INFORMATION AND COMPUTING SCIENCES&rft_subject=ARTIFICIAL INTELLIGENCE AND IMAGE PROCESSING&rft_subject=Nanomaterials&rft_subject=TECHNOLOGY&rft_subject=NANOTECHNOLOGY&rft_subject=Nanotechnology not elsewhere classified&rft_subject=Condensed Matter Physics not elsewhere classified&rft_subject=Theory and Design of Materials&rft_subject=CHEMICAL SCIENCES&rft_subject=MACROMOLECULAR AND MATERIALS CHEMISTRY&rft_subject=Pattern Recognition and Data Mining&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft.type=dataset&rft.language=English Access the data
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https://confluence.csiro.au/display/daphelp/CSIRO+Data+Licence

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Brief description

This is a set of 2500 ruthenium (Ru) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized (fully relaxed) using molecular dynamics with an embedded atom (EAM) interatomic potential, at various temperatures and growth rates.

All files are in XYZ format, and the naming convention is defined in the accompanying csv file that lists all of the structural features and property indicators (see Supporting Attachments).

Sizes range from 61 atoms to 17428 atoms, with both crystalline and non-crystalline configurations and regions. Each nanoparticle has been characterised using a variety of topological features, including size, lattice structure, surface curvature and a number of order parameters. The final five columns in the accompanying csv file are target labels, providing the concentration of classes of surface structures responsible for different types of catalytic reactions, the total energy and the excess formation energy. Links to publications describing these property labels are provided in the Supporting Attachments. Other features can also be used as labels as desired.

Lineage

Simulated by Amanda Barnard for the purposes of studying the impact of polydispersivity on the properties of ruthenium nanoparticle ensembles.

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Subjects
Artificial Intelligence and Image Processing | Artificial Intelligence and Image Processing Not Elsewhere Classified | Chemical Sciences | Condensed Matter Physics | Condensed Matter Modelling and Density Functional Theory | Condensed Matter Physics Not Elsewhere Classified | Information and Computing Sciences | Macromolecular and Materials Chemistry | Nanotechnology | Nanomaterials | Nanotechnology Not Elsewhere Classified | Physical Sciences | Pattern Recognition and Data Mining | Technology | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | Theory and Design of Materials | material, molecular dynamics, nanoparticle, nanostructure, computational, simulation, results, ruthenium, xyz, configurations, structures |

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Other Information
Simulation code

uri : https://lammps.sandia.gov/

These nanoparticles were simulated with molecular dynamics using the LAMMPS code.

Publication describing method of data collection, and classification of property indicators

uri : https://pubs.rsc.org/en/content/articlelanding/2018/nr/c8nr06450d#!divAbstract

Baichuan Sun, Hector Barron, Brad Wells, George Opletal and Amanda Barnard

Publication describing method of data collection, and classification of property indicators

uri : https://pubs.acs.org/doi/10.1021/acs.jpcc.8b08386

Baichuan Sun, Hector Barron, George Opletal and Amanda Barnard

Publication describing method of data collection

uri : https://pubs.rsc.org/en/content/articlelanding/2017/nr/c6nr06765d#!divAbstract

Hector Barron, George Opletal, Richard Tilley and Amanda Barnard

Publication describing method of data colletion

uri : https://pubs.rsc.org/en/Content/ArticleLanding/CY/2016/C5CY01205H#!divAbstract

Hector Barron, George Opletal, Richard Tilley and Amanda Barnard

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