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Static and Dynamic Properties of Curved Vapour-Liquid Interfaces by Massively Parallel Molecular Dynamics Simulation

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Competence in High Performance Computing 2010

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Abstract

Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted for cylindrical menisci separating vapour and liquid phases under confinement in planar nanopores. Regarding the emergence of nanodroplets during nucleation, a non-equilibrium phenomenon, both the non-steady dynamics of condensation processes and stationary quantities related to supersaturated vapours are considered. Results for the truncated and shifted Lennard-Jones fluid and for mixtures of quadrupolar fluids confirm the applicability of the capillarity approximation and the classical nucleation theory.

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Acknowledgement

The authors would like to thank J. Harting, H. Hasse, E.Y. Kenig, and G. Reina for their support and for valuable discussions. The present work, which contributes to the BMBF project IMEMO, was conducted under the auspices of the Boltzmann-Zuse Society of Computational Molecular Engineering (BZS). Major aspects of it were facilitated by the reliable technical assistance of M. Heitzig and Z. Lin. The position of M.T. Horsch at Imperial College London is funded by the DAAD postdoc programme, and computations were performed at the High Performance Computing Center Stuttgart (HLRS) with resources assigned to the grant MMHBF.

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Authors and Affiliations

  1. Molecular Systems Engineering (MSE), Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, London, SW7 2AZ, England

    M. T. Horsch, E. A. Müller & G. Jackson

  2. Thermodynamik und Energietechnik (ThEt), Institut für Verfahrenstechnik, Universität Paderborn, Warburger Str. 100, 33098, Paderborn, Germany

    M. T. Horsch, S. K. Miroshnichenko & J. Vrabec

  3. Höchstleistungsrechenzentrum Stuttgart (HLRS), Nobelstr. 19, 70569, Stuttgart, Germany

    C. W. Glass, C. Niethammer & M. F. Bernreuther

Authors
  1. M. T. Horsch
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  2. S. K. Miroshnichenko
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  3. J. Vrabec
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  4. C. W. Glass
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  5. C. Niethammer
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  6. M. F. Bernreuther
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  7. E. A. Müller
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  8. G. Jackson
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Corresponding author

Correspondence to J. Vrabec .

Editor information

Editors and Affiliations

  1. Technical University Darmstadt, Mornewegstr. 30, Darmstadt, 64293, Germany

    Christian Bischof

  2. Leibniz Rechenzentrum (LRZ), Boltzmannstr. 1, Garching, 85748, Germany

    Heinz-Gerd Hegering

  3. Center for Information Services, and High Performance Computing (ZIH), Technical University Dresden, Helmholtzstr. 10, Dresden, 01062, Germany

    Wolfgang E. Nagel

  4. , Goethe Center for Scientific Computing (, Goethe University Frankfurt, Kettenhofweg 139, Frankfurt, 60325, Hessen, Germany

    Gabriel Wittum

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© 2011 Springer-Verlag Berlin Heidelberg

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Horsch, M.T. et al. (2011). Static and Dynamic Properties of Curved Vapour-Liquid Interfaces by Massively Parallel Molecular Dynamics Simulation. In: Bischof, C., Hegering, HG., Nagel, W., Wittum, G. (eds) Competence in High Performance Computing 2010. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-24025-6_7

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  • DOI: https://doi.org/10.1007/978-3-642-24025-6_7

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-24024-9

  • Online ISBN: 978-3-642-24025-6

  • eBook Packages: Computer ScienceComputer Science (R0)

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