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On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions

  • Molecular Physics and Chemical Physics
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Abstract

Energetic and structural properties of liquid water have been calculated using molecular dynamics simulations in order to investigate the effect of different formulations of the van der Waals (vdW) interaction on the behaviour of liquid water. In particular, two model potentials, the SPC/E using a Lennard Jones (LJ) function and the AMPF using an Improved Lennard Jones function (ILJ) have been considered. The flexibility of the ILJ function in the AMPF model has also been analysed, proving that its vdW component can match different parametrizations of the electrostatic component.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Perugia, Perugia, Computer Simulation and Modeling (COSMO) Lab, Perugia, Italy

    N. Faginas Lago

  2. Parc Científic de Barcelona and Institut de Química Teòrica de la UB (IQTCUB), Barcelona, Spain

    F. Huarte Larrañaga

  3. IQTCUB, Departament de Química Física, Universitat de Barcelona, Barcelona, Spain

    M. Albertí

Authors
  1. N. Faginas Lago
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  2. F. Huarte Larrañaga
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  3. M. Albertí
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Correspondence to M. Albertí.

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Faginas Lago, N., Huarte Larrañaga, F. & Albertí, M. On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions. Eur. Phys. J. D 55, 75–85 (2009). https://doi.org/10.1140/epjd/e2009-00215-5

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  • DOI: https://doi.org/10.1140/epjd/e2009-00215-5

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