AAAR 35th Annual Conference October 17 - October 21, 2016 Oregon Convention Center Portland, Oregon, USA
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Properties of Caesium Hydroxide Clusters from Molecular Dynamics Simulations
JULIAN THOMPSON, Conor Galvin, Jonathan Barrett, Michael Rushton, Ian Ford, University College London
Abstract Number: 333 Working Group: Aerosol Physics
Abstract We investigate the nucleation of caesium hydroxide particulates from the vapour by calculating cluster free energies within molecular dynamics. We describe interactions between the caesium and hydroxide ions using screened Coulomb and short-range Buckingham potentials, and consider temperatures where clusters are solid-like and liquid-like. The free energy change associated with the 'mitosis' of a cluster of size N into two clusters of size N/2 is determined from nonequilibrium molecular dynamics simulations using the Jarzynski equality, and a sequence of such operations enables us to compute the free energy of cluster formation from a given vapour phase [1]. The outcome is compared with the predictions of classical nucleation theory, and with an approximation based on the low temperature harmonic dynamics associated with a solid-like cluster.
[1] G.V. Lau, P.A. Hunt, E.A. Mueller, G. Jackson and I.J. Ford, Water droplet excess free energy determined by cluster mitosis using guided molecular dynamics, J. Chem. Phys. 143 (2015) 244709.