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Analysis of institutional authors

Rallo Moyá, Roberto JesúsAuthorFernández Sabater, AlbertoAuthorEscorihuela, LauraCorresponding AuthorFernandez AAuthorMartorell BAuthor

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Molecular dynamics simulations of zinc oxide solubility: From bulk down to nanoparticles

Publicated to:Food And Chemical Toxicology. 112 518-525 - 2018-02-01 112(), DOI: 10.1016/j.fct.2017.07.038

Authors: Escorihuela, Laura; Fernandez, Alberto; Rallo, Robert; Martorell, Benjami

Affiliations

Deregallera LTD - Author
Deregallera Ltd, Dept Mat Sci, Caerphilly CF83 3HU, Wales - Author
Pacific Northwest National Laboratory - Author
Pacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99352 USA - Author
Univ Rovira & Virgili, Dept Engn Quim, Av Paisos Catalans 26, E-43007 Tarragona, Catalonia, Spain - Author
Universitat Rovira i Virgili - Author
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Abstract

The solubility of metal oxides is one of the key descriptors for the evaluation of their potential toxic effects, both in the bulk form and in nanoparticulated aggregates. Current work presents a new methodology for the in silico assessment of the solubility of metal oxides, which is demonstrated using a well-studied system, ZnO. The calculation of the solubility is based on statistical thermodynamics tools combined with Density Functional Tight Binding theory for the evaluation of the free energy exchange during the dissolution process. Models of small ZnO clusters are used for describing the final dissolved material, since the complete ionic dissolution of ZnO is hindered by the formation of O2- anions in solution, which are highly unstable. Results show very good agreement between the computed solubility values and experimental data for ZnO bulk, up to 0.5 mg L-1 and equivalents of 50 ?g L-1 for the free Zn2+ cation in solution. However, the reference model for solid nanoparticles formed by free space nanoparticles can only give a limited quantitative solubility evaluation for ZnO nanoparticles.Copyright © 2017 Elsevier Ltd. All rights reserved.

Keywords

dftb modellingmolecular dynamicsnanoparticlessolubilityComputer simulationDftb modellingMolecular dynamicsMolecular dynamics simulationNanoparticlesReproducibility of resultsScc-dftb methodSolubilitySuperoxidesSystemThermodynamicsTight-bindingToxicityWater clustersZinc oxideZno

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Food And Chemical Toxicology due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2018, it was in position 22/135, thus managing to position itself as a Q1 (Primer Cuartil), in the category Food Science & Technology.

From a relative perspective, and based on the normalized impact indicator calculated from the Field Citation Ratio (FCR) of the Dimensions source, it yields a value of: 1.24, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: Dimensions Jun 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-06-15, the following number of citations:

  • WoS: 8
  • Scopus: 12
  • Europe PMC: 2
  • OpenCitations: 11

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-15:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 56 (PlumX).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: http://hdl.handle.net/20.500.11797/imarina3550890

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: United Kingdom; United States of America.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Escorihuela Martí, Laura) and Last Author (Martorell Masip, Benjamí).

the author responsible for correspondence tasks has been Escorihuela Martí, Laura.