Year: 2025
Type: article
Abstract: We have carried out theoretical analysis, Monte Carlo simulations and machine-learning analysis to quantify microscopic rearrangements of dilute dispersions of spherical colloidal particles from coherent scattering intensity. Both monodisperse and polydisperse dispersions of colloids were created and underwent a rearrangement consisting of an affine simple shear and non-affine rearrangement using the Monte Carlo method. We calculated the coherent scattering intensity of the dispersions and the correlation function of intensity before and after the rearrangement and generated a large data set of angular correlation functions for varying system parameters, including number density, polydispersity, shear strain and non-affine rearrangement. Singular value decomposition of the data set shows the feasibility of machine-learning inversion from the correlation function for the polydispersity, shear strain and non-affine rearrangement using only three parameters. A Gaussian process regressor is then trained on the data set and can retrieve the affine shear strain, non-affine rearrangement and polydispersity with relative errors of 3%, 1% and 6%, respectively. Altogether, our model provides a framework for quantitative studies of both steady and non-steady microscopic dynamics of colloidal dispersions using coherent scattering methods.
Authors: Lijie Ding, Yihao Chen, Changwoo Do
Institutions: Oak Ridge National Laboratory, University of Pennsylvania
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $5,110
Awards: G1019100964, G1026679911, G121915436, G1286236842, G1286251239, G1645119126, G166562317, G1863003419, G203625172, G2352061593, G2411683797, G2988778103, G30714459, G3083819904, G313676650, Materials Research Science and Engineering Centers (MRSEC) UPENN, G419881185, G42916606, G4423657506, G4501827968, G4573907496, G498139845, G5726405315, G6089394659, G6176141556, G650090426, G660579501, G675320460, G8053029320, G807938293, G8269158468, Routes of Relaxation and Reconfiguration in Soft Matter, G8906985441, G8943143067, G969889393
OpenAlex ID: W4405300980