Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session W62: Computational Methods for Statistical Mechanics: Advances and Applications III
3:00 PM–5:48 PM,
Thursday, March 9, 2023
Room: Room 417
Sponsoring
Unit:
DCOMP
Chair: Mariia Karabin, Oak Ridge National Lab
Abstract: W62.00008 : Kinetic control of competing nuclei in a dimer lattice-gas model*
4:48 PM–5:00 PM
Presenter:
Dipanjan Mandal
(University of Warwick)
Authors:
Dipanjan Mandal
(University of Warwick)
David Quigley
(University of Warwick)
Well-established lattice-gas models can be used to gain insight into the basic physics of nucleation pathways. We have studied nucleation in a system of two interacting dimer types, using grand canonical Monte Carlo simulations. Two possible dimer-rich phases can be nucleated from the metastable parent phase. We calculate the free energy barrier to nucleation as a function of cluster size for each phase using the Umbrella Sampling method and tune the relative barrier heights by changing the interaction energies of the particles. In our model, either the stable or metastable structures may nucleate first, leading to a mixed population. We have shown that the dominant phase in this population can be controlled by tuning the relative kinetics of the two dimers. To demonstrate this, we calculate the nucleation rate of both phases using the Forward Flux Sampling method. We also estimate the relative population of stable and metastable crystallites by modelling the nucleation of each as independent processes occurring at constant rates.
*This research was funded in whole or in part by the EPSRC Programme Grant, EP/R018820/1.
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