Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering

Guan Rong Huang; Chi Huan Tung; Lionel Porcar; Yangyang Wang; Yuya Shinohara; Changwoo Do; Wei Ren Chen

doi:10.1021/acs.macromol.3c00726

Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering

Guan Rong Huang, Chi Huan Tung, Lionel Porcar, Yangyang Wang, Yuya Shinohara, Changwoo Do, Wei Ren Chen

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

A strategy for determining the size polydispersity of systems from their small angle coherent scattering is outlined. Using the method of moment expansion, we show that the various central moments representing the average particle size, variance of particle size, and skewness of size distribution function (SDF) for polydisperse systems can be extracted from spectral analysis without bias. When the degree of polydispersity is moderate, SDF can be further reconstructed based on the maximum entropy principle. Numerical benchmarking of a model study over a wide range of size nonuniformity demonstrates the validity of this analytical approach for quantifying the size distribution of general soft matter systems in a model-free manner. Furthermore, the efficacy of this method was validated by successfully applying it to the fitting of small-angle neutron scattering data obtained from L64 Pluronic micelles using various form factor models. The numerical and experimental verification underscores the reliability and versatility of this method in accurately characterizing the size distribution of complex soft matter systems.

Original language	English
Pages (from-to)	6436-6443
Number of pages	8
Journal	Macromolecules
Volume	56
Issue number	16
DOIs	https://doi.org/10.1021/acs.macromol.3c00726
State	Published - Aug 22 2023

Funding

This research used resources at the Spallation Neutron Source and Center for Nanophase Materials Sciences, two DOE Office of Science User Facilities operated by the Oak Ridge National Laboratory. G.R.H. is supported by the National Science and Technology Council (NSTC) in Taiwan with grant no. NSTC 111-2112-M-110-021-MY3. Y.W. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Early Career Research Program Award KC0402010, under contract no. DE-AC05-00OR22725. Y.S. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials and Science and Engineering Division. The helpful discussion with Christoph U. Wildgruber is gratefully acknowledged. We gratefully appreciate the D22 SANS beamtime from ILL. This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-publicaccess-plan ). This research used resources at the Spallation Neutron Source and Center for Nanophase Materials Sciences, two DOE Office of Science User Facilities operated by the Oak Ridge National Laboratory. G.R.H. is supported by the National Science and Technology Council (NSTC) in Taiwan with grant no. NSTC 111-2112-M-110-021-MY3. Y.W. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Early Career Research Program Award KC0402010, under contract no. DE-AC05-00OR22725. Y.S. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials and Science and Engineering Division. The helpful discussion with Christoph U. Wildgruber is gratefully acknowledged. We gratefully appreciate the D22 SANS beamtime from ILL. This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-publicaccess-plan).

Funders	Funder number
Center for Nanophase Materials Sciences
DOE Public Access Plan
U.S. Department of Energy
Office of Science
Basic Energy Sciences	DE-AC05-00OR22725, KC0402010
Oak Ridge National Laboratory
Division of Materials Sciences and Engineering
National Science and Technology Council	NSTC 111-2112-M-110-021-MY3

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title = "Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering",

abstract = "A strategy for determining the size polydispersity of systems from their small angle coherent scattering is outlined. Using the method of moment expansion, we show that the various central moments representing the average particle size, variance of particle size, and skewness of size distribution function (SDF) for polydisperse systems can be extracted from spectral analysis without bias. When the degree of polydispersity is moderate, SDF can be further reconstructed based on the maximum entropy principle. Numerical benchmarking of a model study over a wide range of size nonuniformity demonstrates the validity of this analytical approach for quantifying the size distribution of general soft matter systems in a model-free manner. Furthermore, the efficacy of this method was validated by successfully applying it to the fitting of small-angle neutron scattering data obtained from L64 Pluronic micelles using various form factor models. The numerical and experimental verification underscores the reliability and versatility of this method in accurately characterizing the size distribution of complex soft matter systems.",

author = "Huang, {Guan Rong} and Tung, {Chi Huan} and Lionel Porcar and Yangyang Wang and Yuya Shinohara and Changwoo Do and Chen, {Wei Ren}",

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AU - Huang, Guan Rong

AU - Tung, Chi Huan

AU - Porcar, Lionel

AU - Wang, Yangyang

AU - Shinohara, Yuya

AU - Do, Changwoo

AU - Chen, Wei Ren

PY - 2023/8/22

Y1 - 2023/8/22

N2 - A strategy for determining the size polydispersity of systems from their small angle coherent scattering is outlined. Using the method of moment expansion, we show that the various central moments representing the average particle size, variance of particle size, and skewness of size distribution function (SDF) for polydisperse systems can be extracted from spectral analysis without bias. When the degree of polydispersity is moderate, SDF can be further reconstructed based on the maximum entropy principle. Numerical benchmarking of a model study over a wide range of size nonuniformity demonstrates the validity of this analytical approach for quantifying the size distribution of general soft matter systems in a model-free manner. Furthermore, the efficacy of this method was validated by successfully applying it to the fitting of small-angle neutron scattering data obtained from L64 Pluronic micelles using various form factor models. The numerical and experimental verification underscores the reliability and versatility of this method in accurately characterizing the size distribution of complex soft matter systems.

AB - A strategy for determining the size polydispersity of systems from their small angle coherent scattering is outlined. Using the method of moment expansion, we show that the various central moments representing the average particle size, variance of particle size, and skewness of size distribution function (SDF) for polydisperse systems can be extracted from spectral analysis without bias. When the degree of polydispersity is moderate, SDF can be further reconstructed based on the maximum entropy principle. Numerical benchmarking of a model study over a wide range of size nonuniformity demonstrates the validity of this analytical approach for quantifying the size distribution of general soft matter systems in a model-free manner. Furthermore, the efficacy of this method was validated by successfully applying it to the fitting of small-angle neutron scattering data obtained from L64 Pluronic micelles using various form factor models. The numerical and experimental verification underscores the reliability and versatility of this method in accurately characterizing the size distribution of complex soft matter systems.

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Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering

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