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Ion-Water Cluster Molecular Dynamics Using a Semiempirical Intermolecular Potential

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Computational Science and Its Applications -- ICCSA 2015 (ICCSA 2015)

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Abstract

Classical Molecular Dynamics (MD) simulations have been performed to describe structural and dynamical properties of the water clusters forming around the Na\(^{+}\) and K\(^{+}\). The dynamics of K\(^{+}\) and Na\(^{+}\) was investigated for small water clusters [K(H\(_{2}\)O)\(_{n}\)]\(^{+}\) and [Na(H\(_{2}\)O)\(_{n}\)]\(^{+}\) (n = 3 - 8), isolated in gas phase following the structure transformation through isomerizations between the accessible energy minima. The extent to which a classical molecular simulation accurately predicts properties depends on the quality of the force field used to model the interactions in the fluid. This has been explored by exploiting the flexibility of the Improved Lennard-Jones (ILJ) function in describing the long-range interaction of ionic water systems.

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Author information

Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Perugia, Italy

    Noelia Faginas-Lago, Antonio Laganà & Andrea Lombardi

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

    Margarita Albertí

Authors
  1. Noelia Faginas-Lago
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  2. Margarita Albertí
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  3. Antonio Laganà
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  4. Andrea Lombardi
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Corresponding author

Correspondence to Noelia Faginas-Lago .

Editor information

Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  3. Covenant University, Canaanland, Nigeria

    Sanjay Misra

  4. University of Calgary, Calgary, Alberta, Canada

    Marina L. Gavrilova

  5. University of Minho, Braga, Portugal

    Ana Maria Alves Coutinho Rocha

  6. Polytechnic University, Bari, Italy

    Carmelo Torre

  7. Monash University, Clayton, Victoria, Australia

    David Taniar

  8. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

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Faginas-Lago, N., Albertí, M., Laganà, A., Lombardi, A. (2015). Ion-Water Cluster Molecular Dynamics Using a Semiempirical Intermolecular Potential. In: Gervasi, O., et al. Computational Science and Its Applications -- ICCSA 2015. ICCSA 2015. Lecture Notes in Computer Science(), vol 9156. Springer, Cham. https://doi.org/10.1007/978-3-319-21407-8_26

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  • DOI: https://doi.org/10.1007/978-3-319-21407-8_26

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