Nanofibril Alignment during Assembly Revealed by an X-ray Scattering-Based Digital Twin

ACS nano 16(2), 2120 - 2132 (2022). doi:10.1021/acsnano.1c07769
The nanostructure, primarily particle orientation, controls mechanical and functional (e.g., mouthfeel, cell compatibility, optical, morphing) properties when macroscopic materials are assembled from nanofibrils. Understanding and controlling the nanostructure is therefore an important key for the continued development of nanotechnology. We merge recent developments in the assembly of biological nanofibrils, X-ray diffraction orientation measurements, and computational fluid dynamics of complex flows. The result is a digital twin, which reveals the complete particle orientation in complex and transient flow situations, in particular the local alignment and spatial variation of the orientation distributions of different length fractions, both along the process and over a specific cross section. The methodology forms a necessary foundation for analysis and optimization of assembly involving anisotropic particles. Furthermore, it provides a bridge between advanced in operandi measurements of nanostructures and phenomena such as transitions between liquid crystal states and in silico studies of particle interactions and agglomeration.
Published by Soc., Washington, DC