Scattering-based structural reconstruction by dimensional elevation

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Abstract

This study outlines a conceptually new approach for reconstructing the neutron scattering length density profile, Δρ(r), directly from small-angle neutron scattering (SANS) intensity profiles, I(Q). The method is built upon a universal operator A, fundamental to scattering processes, which relates I(Q) to Δρ(r) through the covariance matrix X ≡ Δρ(r)Δρ(r). In contrast to conventional SANS data analysis techniques, this approach eliminates the need to predefine a model of Δρ(r) in the regression process. This capability inherently addresses challenges often encountered in existing spectral inversion analysis, such as convergence to local minima due to incomplete analytical models, insufficient orthogonal basis vectors, or non-orthogonality among basis functions in model-free approaches. By extending spectral regression analysis from the vector space of I(Q) to the higher-dimensional space of AXA, the PhaseLift framework imposes convexity on the regression process. This ensures the stable and computationally efficient reconstruction of the universal minimum Δρ(r) from I(Q). Numerical benchmarks and experimental validations confirm the reliability of this approach in tackling neutron scattering inverse problems. The method establishes a robust and flexible framework for advancing neutron scattering data analysis, with the potential to significantly enhance both the precision and efficiency of experiments across various scientific domains. It provides a solid foundation for further research into the interpretation and application of scattering data.

Original languageEnglish
Article number174102
JournalJournal of Chemical Physics
Volume162
Issue number17
DOIs
StatePublished - May 7 2025

Funding

This research at ORNL’s Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. This research was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. The beam time was allocated to EQ-SANS on proposal number IPTS-9059.1. G.-R.H. received support from the National Science and Technology Council (NSTC) in Taiwan under Grant No. NSTC 111-2112-M-110-021-MY3. P.C. received partial funding from the National Center for Theoretical Sciences and the NSTC, under Grant No. NSTC 113-2115-M-005-006-MY3. G.-R.H. and P.C. acknowledge the support of the NSTC under Grant No. NSTC 113-2112-M-029-007. Y.S. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC05-00OR22725.

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