Unveiling mesoscopic structures in distorted lamellar phases through deep learning-based small angle neutron scattering analysis

Chi Huan Tung, Yu Jung Hsiao, Hsin Lung Chen, Guan Rong Huang, Lionel Porcar, Ming Ching Chang, Jan Michael Carrillo, Yangyang Wang, Bobby G. Sumpter, Yuya Shinohara, Jon Taylor, Changwoo Do, Wei Ren Chen

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Hypothesis: The formation of distorted lamellar phases, distinguished by their arrangement of crumpled, stacked layers, is frequently accompanied by the disruption of long-range order, leading to the formation of interconnected network structures commonly observed in the sponge phase. Nevertheless, traditional scattering functions grounded in deterministic modeling fall short of fully representing these intricate structural characteristics. Our hypothesis posits that a deep learning method, in conjunction with the generalized leveled wave approach used for describing structural features of distorted lamellar phases, can quantitatively unveil the inherent spatial correlations within these phases. Experiments and Simulations: This report outlines a novel strategy that integrates convolutional neural networks and variational autoencoders, supported by stochastically generated density fluctuations, into a regression analysis framework for extracting structural features of distorted lamellar phases from small angle neutron scattering data. To evaluate the efficacy of our proposed approach, we conducted computational accuracy assessments and applied it to the analysis of experimentally measured small angle neutron scattering spectra of AOT surfactant solutions, a frequently studied lamellar system. Findings: The findings unambiguously demonstrate that deep learning provides a dependable and quantitative approach for investigating the morphology of wide variations of distorted lamellar phases. It is adaptable for deciphering structures from the lamellar to sponge phase including intermediate structures exhibiting fused topological features. This research highlights the effectiveness of deep learning methods in tackling complex issues in the field of soft matter structural analysis and beyond.

Original languageEnglish
Pages (from-to)739-750
Number of pages12
JournalJournal of Colloid and Interface Science
Volume659
DOIs
StatePublished - Apr 2024

Funding

We gratefully acknowledge Marianne Imperor for her fruitful discussions and interest, which have significantly enhanced this work. This research was performed at the Spallation Neutron Source and the Center for Nanophase Materials Sciences, which are DOE Office of Science User Facilities operated by Oak Ridge National Laboratory. Research 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. Computations used resources of the Oak Ridge Leadership Computing Facility, which is supported by DOE Office of Science under Contract DE-AC05-00OR22725. Application of machine learning to soft matter was supported by the U.S. Department of Energy Office of Science, Office of Basic Energy Sciences Data, Artificial Intelligence and Machine Learning at DOE Scientific User Facilities Program under Award Number 34532. 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. M.-C.C. thanks the support provided by the University at Albany - SUNY. YS is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Science and Engineering Division. YW acknowledges the support by the U.S. Department of Energy Office of Science, Office of Basic Energy Sciences, Early Career Research Program Award KC0402010, under Contract DE-AC05-00OR22725. We gratefully acknowledge Marianne Imperor for her fruitful discussions and interest, which have significantly enhanced this work. This research was performed at the Spallation Neutron Source and the Center for Nanophase Materials Sciences, which are DOE Office of Science User Facilities operated by Oak Ridge National Laboratory. Research 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. Computations used resources of the Oak Ridge Leadership Computing Facility, which is supported by DOE Office of Science under Contract DE-AC05-00OR22725 . Application of machine learning to soft matter was supported by the U.S. Department of Energy Office of Science , Office of Basic Energy Sciences Data, Artificial Intelligence and Machine Learning at DOE Scientific User Facilities Program under Award Number 34532 . 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 . M.-C.C. thanks the support provided by the University at Albany - SUNY. YS is supported by the U.S. Department of Energy , Office of Science, Office of Basic Energy Sciences, Materials Science and Engineering Division. YW acknowledges the support by the U.S. Department of Energy Office of Science , Office of Basic Energy Sciences, Early Career Research Program Award KC0402010 , under Contract DE-AC05-00OR22725 .

FundersFunder number
Center for Nanophase Materials Sciences
Office of Basic Energy Sciences Data, Artificial Intelligence and Machine Learning
U.S. Department of Energy34532
Office of ScienceDE-AC05-00OR22725
Basic Energy Sciences
Oak Ridge National Laboratory
University at Albany
Division of Materials Sciences and EngineeringKC0402010
National Science and Technology CouncilNSTC 111-2112-M-110-021-MY3

    Keywords

    • Convolutional neural networks
    • Deep learning
    • Distorted lamellar phases
    • Generalized leveled wave
    • Small angle neutron scattering
    • Variational autoencoders

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