Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck based Enhanced Sampling

Vanessa J. Meraz; Ziyue Zou; Pratyush Tiwary

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arXiv · 2404.17722

Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck based Enhanced Sampling

Vanessa J. Meraz·Ziyue Zou·Pratyush Tiwary

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Abstract

We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system studied here, with particles interacting through a repulsive screened Coulomb Yukawa potential, proceeds from vapor to dense liquid droplet to crystalline phases across multiple high barriers. Employing a one-dimensional reaction coordinate derived from the State Predictive Information Bottleneck framework, our simulations capture backand-forth phase transitions across multiple barriers effectively in biased metadynamics simulations. We obtain relative free energy differences between different phases and also quantify the roles of different molecular level features in driving the phase changes.

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Vanessa J. Meraz, Ziyue Zou, Pratyush Tiwary. 2024-04-26. Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck based Enhanced Sampling. https://arxiv.org/abs/2404.17722

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