Tang, HY;
Ford, IJ;
(2015)
Free energies of molecular clusters determined by guided mechanical disassembly.
Physical Review E
, 91
(2)
, Article 023308. 10.1103/PhysRevE.91.023308.
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Abstract
The excess free energy of a molecular cluster is a key quantity in models of the nucleation of droplets from a metastable vapor phase; it is often viewed as the free energy arising from the presence of an interface between the two phases. We show how this quantity can be extracted from simulations of the mechanical disassembly of a cluster using guide particles in molecular dynamics. We disassemble clusters ranging in size from 5 to 27 argonlike Lennard-Jones atoms, thermalized at 60 K, and obtain excess free energies, by means of the Jarzynski equality, that are consistent with previous studies. We only simulate the cluster of interest, in contrast to approaches that require a series of comparisons to be made between clusters differing in size by one molecule. We discuss the advantages and disadvantages of the scheme and how it might be applied to more complex systems.
| Type: | Article |
|---|---|
| Title: | Free energies of molecular clusters determined by guided mechanical disassembly |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevE.91.023308 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevE.91.023308 |
| Language: | English |
| Additional information: | ©2015 American Physical Society |
| 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/1464000 |
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