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February 7, 2022
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The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F-, Br-, I-, Rb+, and Cs+

Publicated to: JOURNAL OF CHEMICAL PHYSICS. 156 (4): 044505- - 2022-01-28 156(4), DOI: 10.1063/5.0077716

Authors:

Blazquez, S; Conde, MM; Abascal, JLF; Vega, C
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Affiliations

Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis 1, Madrid 28040, Spain - Author
Univ Politecn Madrid, Escuela Tecn Super Ingenieros Ind, Dept Ingn Quim Ind & Medio Ambiente, Madrid 28006, Spain - Author

Abstract

In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb+ and Cs+ and the anions F-, Br-, and I-. These ions were the remaining alkaline and halogen ions, not previously considered in the Madrid-2019 force field. The force field, denoted as Madrid-2019-Extended, does not include polarizability and uses the TIP4P/2005 model of water and scaled charges for the ions. A charge of & PLUSMN;0.85e is assigned to monovalent ions. The force field developed provides an accurate description of aqueous solution densities over a wide range of concentrations up to the solubility limit of each salt studied. Good predictions of viscosity and diffusion coefficients are obtained for concentrations below 2 m. Structural properties obtained with this force field are also in reasonable agreement with the experiment. The number of contact ion pairs has been controlled to be low so as to avoid precipitation of the system at concentrations close to the experimental solubility limit. A comprehensive comparison of the performance for aqueous solutions of alkaline halides of force fields of electrolytes using scaled and integer charges is now possible. This comparison will help in the future to learn about the benefits and limitations of the use of scaled charges to describe electrolyte solutions.
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Keywords

AlkaliAqueous-solutionsBiomolecular simulationsFree-energyLinear constraint solverMolecular-dynamicsSodium-chlorideThermodynamic propertiesTransport-propertiesViscosity

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF CHEMICAL PHYSICS 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, 2022, it was in position 8/35, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Atomic, Molecular & Chemical.

From a relative perspective, and based on the normalized impact indicator calculated from World Citations provided by WoS (ESI, Clarivate), it yields a value for the citation normalization relative to the expected citation rate of: 4.76. This 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: ESI Nov 13, 2025)

This information is reinforced by other indicators of the same type, which, although dynamic over time and dependent on the set of average global citations at the time of their calculation, consistently position the work at some point among the top 50% most cited in its field:

  • Weighted Average of Normalized Impact by the Scopus agency: 7.43 (source consulted: FECYT Mar 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2026-04-26, the following number of citations:

  • WoS: 80
  • Scopus: 84
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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 2026-04-26:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 39.
  • 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: 39 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 2.
  • The number of mentions on the social network X (formerly Twitter): 3 (Altmetric).

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: https://oa.upm.es/92535/

As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

  • Views: 38
  • Downloads: 39
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Awards linked to the item

This work was funded by the MICINN under Grant Nos. PID2019-105898GB-C21 and PID2019-105898GA-C22 and by the UCM under Grant No. R-910570. M.M.C. acknowledges the CAM and UPM for financial support of this work through CavItieS Project No. APOYO-JOVENES-01HQ1S-129-B5E4MM from "Accion financiada por la Comunidad de Madrid en el marco del Convenio Plurianual con la Universidad Politecnica de Madrid en la linea de actuacion estimulo a la investigacion de jovenes doctores." S.B. acknowledges the Ministerio de Educacion y Cultura for a pre-doctoral FPU under Grant No. FPU19/00880. The authors acknowledge the Universidad Politecnica de Madrid (www.upm.es) for providing computing resources on Magerit Supercomputer.
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