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Water (H2O) m or Benzene (C6H6) n Aggregates to Solvate the K + ?

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Computational Science and Its Applications – ICCSA 2013 (ICCSA 2013)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 7971))

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Abstract

The main goal of this research is the rationalization of the structure and the energetics of K + -(C6H6) n -(H2O) m (n=1-4; m=1-6) aggregates for which the full intermolecular potential, V, is given as a combination of few leading effective interaction components. Despite the fact that the K + -(C6H6) n -(H2O) m systems are better considered as aggregates rather than solvated species, we find that the dynamics of the molecules surrounding the ion can be rationalized in terms of ”a first and a second solvation shell” centered on K + . The substitution of one C6H6 by two or more molecules of H2O in the first solvation shell, has also been investigated in order to understand the role played by them in stabilizing certain structures. The interplay between molecules of the first and the second solvation shell has also been analyzed.

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Author information

Authors and Affiliations

  1. Dipartimento di Chimica, Università di 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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Editor information

Editors and Affiliations

  1. L-I.S.U.T. - D.A.P.I.t. Facoltà Ingegneria, Università degli Studi della Basilicata, Viale dell’Ateneo Lucano, 10, 85100, Potenza, Italy

    Beniamino Murgante

  2. Covenant University, Canaanland, Ota, Nigeria

    Sanjay Misra

  3. Partimento di Scienze e Tecnologie per LAgricoltura, le Foreste, la Natura e lEnergia, Università degli Studi della Tuscia, Via S. Camillo de Lellis, snc, 01100, Viterbo, Italy

    Maurizio Carlini

  4. Dipartimento di Scienze dell’Ingegneria Civile e dell’Architecttura, Politecnico di Bari, Via Orabona, 4, 70125, Bari, Italy

    Carmelo M. Torre

  5. International University VNU-HCM, Quarter 6, Linh Trung, Thu Duc, Ho Chi Minh City, Vietnam

    Hong-Quang Nguyen

  6. School of Business Systems, Monash University, 3800, Clayton, VIC, Australia

    David Taniar

  7. Department of Intelligent Informatics, Kyushu Sangyo University, 2-3-1 Matsukadai, 813-8503, Higashi-ku, Fukuoka, Japan

    Bernady O. Apduhan

  8. Department of Mathematics and Computer Science, University of Perugia, Via Vanvitelli, 1, 06123, Perugia, Italy

    Osvaldo Gervasi

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Lago, N.F., Albertí, M., Laganà, A., Lombardi, A. (2013). Water (H2O) m or Benzene (C6H6) n Aggregates to Solvate the K + ?. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2013. ICCSA 2013. Lecture Notes in Computer Science, vol 7971. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-39637-3_1

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  • DOI: https://doi.org/10.1007/978-3-642-39637-3_1

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