Simulating hydrodynamic interactions in colloidal suspensions using multiparticle collision dynamics with rigid-body constraints

We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the rigid-body constraints are to thermalize the velocities of the discrete sites before they participate in the MPCD collision step, then transfer momentum from the sites to the rigid body. We demonstrate that the rigid-body model produces the expected statistics for a single spherical particle and the same transport properties for a hard-sphere colloidal suspension as an equivalent model using harmonic bonds to maintain the site geometry. Importantly, the rigid-body model has less computational overhead and may permit a larger simulation time step than the harmonic-bond model, leading to a nearly order of magnitude speedup in benchmark simulations of hard-sphere colloidal suspensions. Our method is compatible with arbitrary discretization, so it enables more efficient MPCD simulations of suspensions of colloidal particles with complex shapes.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-07-23
DOI
https://doi.org/10.1063/5.0339394
Primary Topic
Block Copolymer Self-Assembly
Type
article
Field-Weighted Citation Impact
0.00

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article

Simulating hydrodynamic interactions in colloidal suspensions using multiparticle collision dynamics with rigid-body constraints

Mark W. Bush, Michael P. Howard, Jeremy C. Palmer
The Journal of Chemical Physics
Block Copolymer Self-Assembly
article

Simulating hydrodynamic interactions in colloidal suspensions using multiparticle collision dynamics with rigid-body constraints

Mark W. Bush, Michael P. Howard, Jeremy C. Palmer
article en

Abstract

We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the rigid-body constraints are to thermalize the velocities of the discrete sites before they participate in the MPCD collision step, then transfer momentum from the sites to the rigid body. We demonstrate that the rigid-body model produces the expected statistics for a single spherical particle and the same transport properties for a hard-sphere colloidal suspension as an equivalent model using harmonic bonds to maintain the site geometry. Importantly, the rigid-body model has less computational overhead and may permit a larger simulation time step than the harmonic-bond model, leading to a nearly order of magnitude speedup in benchmark simulations of hard-sphere colloidal suspensions. Our method is compatible with arbitrary discretization, so it enables more efficient MPCD simulations of suspensions of colloidal particles with complex shapes.

The Journal of Chemical PhysicsVol. 165(4)
University of Houston (US), Auburn University (US)
National Science Foundation, Welch Foundation
Openalex Percentile: Top 19%
Block Copolymer Self-Assembly
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