TY - JOUR
T1 - Simulating sticky particles
T2 - A Monte Carlo method to sample a stratification
AU - Holmes-Cerfon, Miranda
N1 - Publisher Copyright:
© 2020 Author(s).
PY - 2020/10/28
Y1 - 2020/10/28
N2 - 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.
AB - 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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U2 - 10.1063/5.0019550
DO - 10.1063/5.0019550
M3 - Article
C2 - 33138386
AN - SCOPUS:85095394920
SN - 0021-9606
VL - 153
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 16
M1 - 164112
ER -