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Fig. 4 Reentrant and doubly reentrant transition state analysis.

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1 Fig. 4 Reentrant and doubly reentrant transition state analysis.
Reentrant and doubly reentrant transition state analysis. (A to C) 3D visualizations of the transition states of each transition pathway (liquid-vapor interfaces shown in blue) with associated diagonal cross sections (liquid-vapor interface outlined in black). (C) Under-cap views show the three CC transition state morphologies. (D) 3D contour plots showing the energy barrier ΔEr of the lowest energy transition mechanism for the reentrant geometries. Each surface is a surface of constant ΔEr. The dividing surface between different transition mechanisms is shown in black. Impossible geometries with pillar widths Ar wider than the cap width Wr are shaded in dark gray. Geometries approaching this limit and requiring infeasibly large computational domains are shaded in light gray. (E) 3D contour plots showing the energy barrier ΔEr of the lowest energy transition mechanism for the doubly reentrant geometries. J. R. Panter et al. Sci Adv 2019;5:eaav7328 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY).

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