Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions

Huang, Guan-Rong; Wang, Yangyang; Shinohara, Yuya; Porcar, Lionel; Do, Changwoo; Heller, William T.; Chen, Wei-Ren

doi:10.1107/s1600576723011147

Title: Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions

Journal Article · 31 January 2024 · Journal of Applied Crystallography (Online)

DOI: https://doi.org/10.1107/s1600576723011147 · OSTI ID:2311317

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^[3]; Porcar, Lionel ^[4];

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^[3]; Chen, Wei-Ren ^[3]

National Sun Yat-sen University, Kaohsiung (Taiwan)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Inst. Laue-Langevin (ILL), Grenoble (France)

A strategy is outlined for quantitatively evaluating the particle density profiles from small-angle scattering spectra of dilute solutions. The approach employs an orthonormal basis function expansion method, enabling the determination of characteristic mass distributions in self-assembled structures without the need for a specific structural model. Through computational benchmarking, the efficacy of this approach is validated by effectively reconstructing the density profile of soft-ball systems with varying fuzziness from their scattering signatures. Further, the feasibility of the method is demonstrated by fitting small-angle neutron scattering data obtained from Pluronic L64 micelles at different temperatures. This proposed approach is both simple and analytical, eliminating the requirement for a presumptive structural model in scattering analysis. The new method could therefore facilitate quantitative descriptions of complex nanoscopic structures inherent to numerous soft-matter systems using small-angle scattering techniques.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2311317

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 1 Vol. 57; ISSN 1600-5767

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
small-angle scattering
orthonormal basis expansion
particle density profiles
soft-matter systems

Title: Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions

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