Tang, HY;
Ford, IJ;
(2006)
Microscopic simulations of molecular cluster decay: Does the carrier gas affect evaporation?
Journal of Chemical Physics
, 125
(14)
, Article 144316. 10.1063/1.2357147.
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Abstract
We develop a kinetic theory of cluster decay by considering the stochastic motion of molecules within an effective potential of mean force (PMF) due to the cluster. We perform molecular dynamics simulations on a 50-atom argon cluster to determine the mean radial force on a component atom and hence the confining potential of mean force. Comparisons between isolated clusters and clusters thermostatted through the presence of a 100-atom helium carrier gas show that the heat bath has only a slight effect upon the PMF. This confirms the validity of calculations of cluster properties using isolated cluster simulations. The PMF is used to calculate the atomic evaporation rate from these clusters, and results are compared with the predictions of the capillarity approximation together with detailed balance, both components of the classical theory of aerosol nucleation. (c) 2006 American Institute of Physics.
| Type: | Article |
|---|---|
| Title: | Microscopic simulations of molecular cluster decay: Does the carrier gas affect evaporation? |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.2357147 |
| Publisher version: | http://dx.doi.org/10.1063/1.2357147 |
| Language: | English |
| Additional information: | © 2006 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Tang, HY; Ford, IJ; (2006) Microscopic simulations of molecular cluster decay: Does the carrier gas affect evaporation? Journal of Chemical Physics , 125 (14) , Article 144316. and may be found at http://dx.doi.org/10.1063/1.2357147. |
| Keywords: | vapor-phase nucleation, homogeneous nucleation, background gases, germ-formation, water, liquids, argon, condensation, performance, dynamics |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/89913 |
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