Data-driven reaction coordinate discovery in overdamped and non-conservative systems: application to optical matter structural isomerization

Shiqi Chen, Curtis W. Peterson, John A. Parker, Stuart A. Rice, Andrew L. Ferguson () and Norbert F. Scherer ()
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Shiqi Chen: University of Chicago
Curtis W. Peterson: University of Chicago
John A. Parker: University of Chicago
Stuart A. Rice: University of Chicago
Andrew L. Ferguson: University of Chicago
Norbert F. Scherer: University of Chicago

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: Abstract Optical matter (OM) systems consist of (nano-)particle constituents in solution that can self-organize into ordered arrays that are bound by electrodynamic interactions. They also manifest non-conservative forces, and the motions of the nano-particles are overdamped; i.e., they exhibit diffusive trajectories. We propose a data-driven approach based on principal components analysis (PCA) to determine the collective modes of non-conservative overdamped systems, such as OM structures, and harmonic linear discriminant analysis (HLDA) of time trajectories to estimate the reaction coordinate for structural transitions. We demonstrate the approach via electrodynamics-Langevin dynamics simulations of six electrodynamically-bound nanoparticles in an incident laser beam. The reaction coordinate we discover is in excellent accord with a rigorous committor analysis, and the identified mechanism for structural isomerization is in very good agreement with the experimental observations. The PCA-HLDA approach to data-driven discovery of reaction coordinates can aid in understanding and eventually controlling non-conservative and overdamped systems including optical and active matter systems.

Date: 2021
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DOI: 10.1038/s41467-021-22794-w

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