Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?

Atherton, Dominic; Michaelides, Angelos; Cox, Stephen J.

doi:10.48550/arxiv.2201.06338

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2022

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“…The MD simulations performed in this work were done using the large-scale atomic/molecular massively parallel simulator (LAMMPS) code 58 and the TIP4P/Ice model of water 59 , which is especially well-suited to explore DH in supercooled liquid water given its ability to accurately reproduce the dynamical properties of even deeply supercooled liquid water 60 . The melting temperature of bulk TIP4P/ICE is reported as 272 K 59,[61][62][63][64] ; as we truncate and shift Lennard-Jones interactions at 8.5 Å (see below), recent work estimates a slight increase to approximately 275 K 65 . For the droplets, we expect the freezing point to be depressed (see e.g., Ref.…”

Section: Methodsmentioning

confidence: 99%