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Methods for Measuring the Orientation and Rotation Rate of 3D-printed Particles in Turbulence

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An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles.

Ioana M Ilie¹, Wim J Briels¹, Wouter K den Otter¹

¹Computational Biophysics, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.

The Journal of Chemical Physics

|March 23, 2015

Summary

This study introduces a novel quaternion-based Rotational Brownian Dynamics algorithm for simulating anisotropic particle rotation. This method elegantly overcomes complications associated with traditional rotational dynamics simulations.

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Area of Science:

Colloid and Surface Science
Computational Physics
Statistical Mechanics

Background:

Brownian Dynamics is standard for simulating colloidal particle dynamics, including self-assembly.
Simulating anisotropic particle rotation using first-order Langevin equations presents challenges like singularities and metric/drift corrections.
Existing methods struggle with accurate and efficient simulation of rotational dynamics for non-spherical particles.

Purpose of the Study:

To develop and validate a robust algorithm for simulating the rotational dynamics of anisotropic particles.
To address and resolve complications inherent in traditional rotational dynamics simulations.
To provide an elegant and computationally efficient method for studying particle self-assembly and collective behavior.

Main Methods:

Derivation of a quaternion-based Rotational Brownian Dynamics algorithm.
Numerical validation of the proposed algorithm.
Extension of the algorithm to incorporate hydrodynamic interactions.

Main Results:

The quaternion-based algorithm successfully simulates anisotropic particle rotational dynamics.
The method elegantly handles singularities and corrects metric/drift issues.
Numerical validation confirms the algorithm's accuracy and efficiency.

Conclusions:

The quaternion-based Rotational Brownian Dynamics algorithm offers a superior approach for simulating anisotropic particle rotation.
This method simplifies complex simulations and enhances accuracy in colloidal dynamics studies.
The algorithm provides a powerful tool for investigating phenomena like anisotropic particle self-assembly.