Print Email Facebook Twitter Structuring effects in binary nucleation: Molecular dynamics simulatons and coarse-grained nucleation theory Title Structuring effects in binary nucleation: Molecular dynamics simulatons and coarse-grained nucleation theory Author Braun, S. Kraska, T. Kalikmanov, V.I. Faculty Civil Engineering and Geosciences Department Geoscience & Engineering Date 2013-06-23 Abstract Binary clusters formed by vapor-liquid nucleation are frequently nonhomogeneous objects in which components are not well mixed. The structure of a cluster plays an important role in nucleation and cluster growth. We demonstrate structuring effects by studying high-pressure nucleation and cluster growth in the n-nonane/methane mixture by means of molecular dynamics simulation. It is found that methane is squeezed out from the cluster core which is rich with n-nonane molecules. At typical simulation conditions-pressure 60 bar, temperature 240 K, nucleation rate J ? 1026 cm?3 s?1-the mole fraction of methane in the critical cluster reaches 80%, being much higher than its equilibrium bulk liquid fraction at the same pressure and temperature. These observations are supported by the recently formulated coarse-grained theory of binary nucleation. Subject liquid mixturesliquid theorymolecular clustersmolecular dynamics methodnucleationorganic compounds To reference this document use: http://resolver.tudelft.nl/uuid:809839e6-2789-454e-9e8d-d3afc4171970 DOI https://doi.org/10.1063/1.4803200 Publisher AIP Publishing LLC ISBN 978-0-7354-1152-4 Source https://doi.org/10.1063/1.4803200 Source AIP Conference Proceedings 1527: 19th International Conference on Nucleation and Atmospheric Aerosols, Fort Collins, USA, 23-28 June 2013 Part of collection Institutional Repository Document type conference paper Rights © 2013 AIP Publishing LLC Files PDF 293480.pdf 2.45 MB Close viewer /islandora/object/uuid:809839e6-2789-454e-9e8d-d3afc4171970/datastream/OBJ/view