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Acetone Clusters Molecular Dynamics Using a Semiempirical Intermolecular Potential

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Computational Science and Its Applications – ICCSA 2016 (ICCSA 2016)

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Abstract

A semiempirical force field for the intermolecular acetone (CH\(_{3}\)-CO-CH\(_{3}\)) small clusters interaction has been build and applied to characterize the acetone behaviour of some small clusters by Molecular Dynamics. Preliminary theoretical calculations of the structural and dynamical properties of the dimer and the trimer acetone have been investigated at atomistic level of detail by molecular dynamics simulations considering a microcanonical ensemble (NVE). Predictions of the (CH\(_{3}\)-CO-CH\(_{3}\))\(_{2-3}\) binding energies have been performed by extrapolating to 0 K the mean potential energy values obtained at low temperatures. The probability of isomerization processes has been also analyzed. 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. The intermolecular interactions involved have been modelled by a recently developed approach targeted to accuracy and low computational cost adopting the Improved Lennard-Jones (ILJ) function to describe the long-range interaction of small clusters systems.

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Acknowledgement

M. Noelia Faginas Lago acknowledges financial support from Fondazione Cassa di Risparmio di Perugia (P 2014/1255, ACT 2014/6167), 2014.0253.021 Ricerca Scientifica e Tecnologica and the OU Supercomputing Center for Education & Research (OSCER) at the University of Oklahoma (OU) for the computing time. M. Albertí acknowledges financial support from the Ministerio de Educación y Ciencia (Spain, Projects CTQ2013-41307-P) and to the Comissionat per a Universitats i Recerca del DIUE (Generalitat de Catalunya, Project 201456R25). The Centre de Serveis Científics i Acadèmics de Catalunya CESCA and Fundació Catalana per a la Recerca are also acknowledged for the allocated supercomputing time. A. Lombardi also acknowledges financial support to MIUR-PRIN 2010-2011 (contract 2010ERFKXL 002).

Author information

Authors and Affiliations

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

    Noelia Faginas-Lago & Andrea Lombardi

  2. IQTCUB, Departament de Ciència de Materials i 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. 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 , Ota, Nigeria

    Sanjay Misra

  4. University of Minho , Braga, Portugal

    Ana Maria A. C. Rocha

  5. Polytechnic University , Bari, Italy

    Carmelo M. Torre

  6. Monash University , Clayton, Victoria, Australia

    David Taniar

  7. Kyushu Sangyo University , Fukuoka, Japan

    Bernady O. Apduhan

  8. Saint Petersburg State University , Saint Petersburg, Russia

    Elena Stankova

  9. Beijing University of Posts & Telecommunication , Beijing, China

    Shangguang Wang

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Faginas-Lago, N., Albertí, M., Lombardi, A. (2016). Acetone Clusters Molecular Dynamics Using a Semiempirical Intermolecular Potential. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2016. ICCSA 2016. Lecture Notes in Computer Science(), vol 9786. Springer, Cham. https://doi.org/10.1007/978-3-319-42085-1_10

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  • DOI: https://doi.org/10.1007/978-3-319-42085-1_10

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