Random field reconstruction of three-phase polymer structures with anisotropy from 2D-small-angle scattering data

Author(s)Kronenberger, Stephen
Author(s)Gupta, Nitant
Author(s)Gould, Benjamin
Author(s)Peterson, Colin
Author(s)Jayaraman, Arthi
Date Accessioned2024-12-12T18:05:35Z
Date Available2024-12-12T18:05:35Z
Publication Date2024-10-14
DescriptionThis article was originally published in Soft Matter. The version of record is available at: https://doi.org/10.1039/D4SM00721B. This journal is © The Royal Society of Chemistry 2024. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence (http://creativecommons.org/licenses/by-nc/3.0/).
AbstractIn this paper we present a computational method to analyze 2-dimensional (2D) small-angle scattering data obtained from phase-separated soft materials and output three-dimensional (3D) real-space structures of the three types of domains/phases. Specifically, we use 2D small-angle X-ray scattering (SAXS) data obtained from hydrated NafionTM membranes and develop a workflow using random fields to build the 3D real-space structure comprised of amorphous hydrophilic domains, amorphous polymer domains, and crystalline polymer domains. We demonstrate the method works well by showing that the reconstructed 3D NafionTM structures have a computed scattering profile that matches the input experimental scattering profile. Though not demonstrated in this work, such reconstructions can be used for further analysis of domain shapes and sizes, as well as prediction of transport properties through the structure. Our method in this work extends capabilities beyond the previously published random field small angle scattering reconstruction method introduced by Berk [Phys. Rev. Lett. 1987, 58 (25), 2718–2721] that had been used to reconstruct structures from 1D small angle scattering data of two-phase systems. The method in this work can be used to generate isotropic, two-phase reconstructions, but can also handle 2D SAXS profiles from three-phase systems that have structural anisotropy resulting from material processing effects.
SponsorSK and AJ acknowledge support from NSF-NRT Computing and Data Science Training for Materials Innovation, Discovery, Analytics program under Grant DGE 2125703 for the fellowship that supported SK. AJ and NG are grateful for financial support from Chemours Company that partially supported NG during this project. This research was supported in part by the Information Technologies resources at the University of Delaware, including use of the Caviness supercomputing cluster. Conflicts of interest This work was funded, in part, by the Chemours Company, producer of NafionTM membranes. Benjamin Gould and Colin Peterson are salaried employees of the Chemours Company.
CitationKronenberger, Stephen, Nitant Gupta, Benjamin Gould, Colin Peterson, and Arthi Jayaraman. “Random Field Reconstruction of Three-Phase Polymer Structures with Anisotropy from 2D-Small-Angle Scattering Data.” Soft Matter 20, no. 42 (2024): 8493–8504. https://doi.org/10.1039/D4SM00721B.
ISSN1744-6848
URLhttps://udspace.udel.edu/handle/19716/35653
Languageen_US
PublisherSoft Matter
dc.rightsAttribution-NonCommercial 3.0 Unporteden
dc.rights.urihttp://creativecommons.org/licenses/by-nc/3.0/
TitleRandom field reconstruction of three-phase polymer structures with anisotropy from 2D-small-angle scattering data
TypeArticle
Files
Original bundle
Now showing 1 - 1 of 1
Loading...
Thumbnail Image
Name:
Random field reconstruction of three-phase polymer structures with anisotropy from 2D-small-angle scattering data.pdf
Size:
9.27 MB
Format:
Adobe Portable Document Format
Description:
Main article
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
2.22 KB
Format:
Item-specific license agreed upon to submission
Description: