Static and dynamic properties of curved vapour-liquid interfaces by massively parallel molecular dynamics simulation

2011/10/20 by Martin T. Horsch, Horsch, Martin T., Svetlana K. Miroshnichenko +13
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.1110.4466

To appear in Proceedings of the >>Competence in High Performance Computing<< Meeting (CiHPC), Schwetzingen Castle

arxiv created 2011/10/20 · arxiv updated 2011/10/21

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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