Extended Data Table 2 Sensitivity analysis of coexistence lines with respect to the parameters of the confinement potential

From: The first-principles phase diagram of monolayer nanoconfined water

  1. Change in the transition pressure between the hexagonal (H), pentagonal (P) and the flat-rhombic (R) phases, arising from changing the parameters of the Morse potential used in this work to those of Morse potentials fitted to the QMC interaction energies of a (i) 0-leg, (ii) 1-leg, and (iii) 2-leg water molecule, taken from ref. 43. The confining potential used in this work is a Morse potential fitted to interaction energies of all the three types of water configurations. The changes in the transition pressures were calculated using thermodynamic perturbation theory. We note that these changes within statistical errors of the coexistence lines of the predicted phase diagram and suggest that a confinement that explicitly incorporate C–H interactions should lead to the same qualitative phase diagram.
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