What is it about?
Understanding how solids form from liquids is important for drug production, food storage and the oil industry. While there are theoretical models, these tend to fail in realistic settings. Computer studies can give us a degree of detail not possible for experiments but these are often quite complex and in many cases disagree on how fast solids form (the nucleation rate). Here, we explore how 'seeded molecular dynamics', a simple computational technique for studying freezing, can lead to different results depending on how it is set up.
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Why is it important?
Gaining insight into why computational methods fail to agree takes us one step closer to making them agree -- a pre-requisite for predictive simulations. This work is done in a simple model system to allow for a thorough exploration of how different factors affect the discrepancies between nucleation rates.
Perspectives
I really enjoyed writing this paper. It's easy to think of seeded molecular dynamics as quite a simple technique when compared to some of the other ways to study nucleation behaviour, but actually looking into it in more detail it becomes obvious that the minutiae that go into it really make a difference to the outcome.
Katarina Blow
University of Warwick
Read the Original
This page is a summary of: You reap what you sow: On the impact of nuclei morphology on seeded molecular dynamics simulations, The Journal of Chemical Physics, May 2025, American Institute of Physics,
DOI: 10.1063/5.0261353.
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