Simulating sticky particles: A Monte Carlo method to sample a stratification

Many problems in materials science and biology involve particles interacting with strong, short-ranged bonds that can break and form on experimental timescales. Treating such bonds as constraints can significantly speed up sampling their equilibrium distribution, and there are several methods to sam...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 153; no. 16; pp. 164112 - 164141
Main Author Holmes-Cerfon, Miranda
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 28.10.2020
Subjects
Bonding strength
Materials science
Monte Carlo simulation
Physics
Polymer physics
Self-assembly
Stratification
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Summary:Many problems in materials science and biology involve particles interacting with strong, short-ranged bonds that can break and form on experimental timescales. Treating such bonds as constraints can significantly speed up sampling their equilibrium distribution, and there are several methods to sample probability distributions subject to fixed constraints. We introduce a Monte Carlo method to handle the case when constraints can break and form. More generally, the method samples a probability distribution on a stratification: a collection of manifolds of different dimensions, where the lower-dimensional manifolds lie on the boundaries of the higher-dimensional manifolds. We show several applications of the method in polymer physics, self-assembly of colloids, and volume calculation in high dimensions.
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USDOE
SC0012296
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0019550