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Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?

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Atherton, Dominic 
Michaelides, Angelos  ORCID logo
Cox, Stephen J 


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 Ih. 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.



cond-mat.stat-mech, cond-mat.stat-mech

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Journal of Chemical Physics

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American Institute of Physics
Royal Society University Research Fellowship
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