Theory and Simulations of Nucleation
(132 Words, 1 Minutes)
Nucleation is a rare event marking the emergence of new materials. Understanding the physicochemical mechanisms for nucleation of liquids and crystals is important to control these processes and determine their rates. In the MME, we develop and apply molecular simulation techniques to study nucleation. In this area, we have developed methods to employ simulations as computational experiments to reveal nucleation mechanisms in solution and used biased sampling to estimate nucleation rates in simple systems. We have developed methods that allow us to leverage the finite-size effects apparent in molecular simulations that affect the determination of nucleation rates and perturb the phase behaviour of nucleating systems.
Relevant Publications:
- Molecular-dynamics simulations of urea nucleation from aqueous solution, M Salvalaglio, C Perego, F Giberti, M Mazzotti, M Parrinello, Proceedings of the National Academy of Sciences 112 (1), E6-E14, 2015.
- Overcoming time scale and finite size limitations to compute nucleation rates from small-scale well-tempered metadynamics simulations. M Salvalaglio, P Tiwary, GM Maggioni, M Mazzotti, M Parrinello. The Journal of chemical physics 145 (21), 2016. ArXiv PDF
- Multiple pathways in NaCl homogeneous crystal nucleation, AR Finney, M Salvalaglio, Faraday Discussions 235, 56-80, 2021.
- Understanding metal–organic framework nucleation from a solution with evolving graphs, L Kollias, R Rousseau, VA Glezakou, M Salvalaglio Journal of the American Chemical Society 144 (25), 2022, 11099-11109.
- Nucleation of Biomolecular Condensates from Finite-Sized Simulations, L Li, M Paloni, AR Finney, A Barducci, M Salvalaglio, The Journal of Physical Chemistry Letters 14 (7), 1748-1755. 2023
- Machine Learning Nucleation Collective Variables with Graph Neural Networks, FM Dietrich, XR Advincula, G Gobbo, MA Bellucci, M Salvalaglio Journal of Chemical Theory and Computation, 2023.
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