dc.contributor.author Atherton, Dominic dc.contributor.author Michaelides, Angelos dc.contributor.author Cox, Stephen J dc.date.accessioned 2022-04-26T23:30:25Z dc.date.available 2022-04-26T23:30:25Z dc.date.issued 2022-04-28 dc.identifier.issn 0021-9606 dc.description.abstract In principle, the answer to the posed titular question is undoubtedly 'yes.' But in practice, requisite reference data for homogeneous systems have been obtained with a treatment of intermolecular interactions that is different from that typically employed for heterogeneous systems. In this article, we assess the impact of the choice of truncation scheme when comparing water in homogeneous and inhomogeneous environments. Specifically, we use explicit free energy calculations and a simple mean field analysis to demonstrate that using the 'cut-and-shift' version of the Lennard-Jones potential (common to most simple point charge models of water) results in a systematic increase in the melting temperature of ice I$_{\rm h}$. In addition, by drawing an analogy between a change in cutoff and a change in pressure, we use existing literature data for homogeneous ice nucleation at negative pressures to suggest that enhancements due to heterogeneous nucleation may have been overestimated by several orders of magnitude. dc.description.sponsorship Royal Society University Research Fellowship dc.publisher American Institute of Physics dc.subject cond-mat.stat-mech dc.subject cond-mat.stat-mech dc.title Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation? dc.type Article dc.date.updated prism.publicationName Journal of Chemical Physics dcterms.dateAccepted 2022-04-04 rioxxterms.versionofrecord 10.1063/5.0085750 dc.contributor.orcid Michaelides, Angelos [0000-0002-9169-169X] dc.contributor.orcid Cox, Stephen [0000-0003-2708-8711] dc.identifier.eissn 1089-7690 dc.publisher.url https://aip.scitation.org/doi/10.1063/5.0085750 cam.issuedOnline 2022-04-25 datacite.issupplementedby.url https://doi.org/10.17863/CAM.80092 cam.depositDate 2022-04-26
﻿