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

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 fu...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Macromolecules 2023-08, Vol.56 (16), p.6436-6443
Hauptverfasser: Huang, Guan-Rong, Tung, Chi-Huan, Porcar, Lionel, Wang, Yangyang, Shinohara, Yuya, Do, Changwoo, Chen, Wei-Ren
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 6443
container_issue 16
container_start_page 6436
container_title Macromolecules
container_volume 56
creator Huang, Guan-Rong
Tung, Chi-Huan
Porcar, Lionel
Wang, Yangyang
Shinohara, Yuya
Do, Changwoo
Chen, Wei-Ren
description 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.
doi_str_mv 10.1021/acs.macromol.3c00726
format Article
fullrecord <record><control><sourceid>acs_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_2000414</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>b469656395</sourcerecordid><originalsourceid>FETCH-LOGICAL-a319t-56f72b41ff3e81ff5206105d6d86406677b80c7391897af0e35650875a2ec76b3</originalsourceid><addsrcrecordid>eNp9kDFPwzAQhS0EEqXwDxgs9pSzHdvJWFUUkFpRqXRhsVzHblMlcWSHof8el5aV5U66997p7kPokcCEACXP2sRJq03wrW8mzABIKq7QiHAKGS8Yv0YjAJpnJS3lLbqL8QBACM_ZCH0tfWWbbB6sxdO-D16bPXY-4FXwrm7qboe9wyvfHKs69jZEi9feDXiph8EGvIknx7rVTYOn3a5JqvlV0vge3TjdRPtw6WO0mb98zt6yxcfr-2y6yDQj5ZBx4STd5sQ5ZotU09GCAK9EVYgchJByW4CRrCRFKbUDy7jgUEiuqTVSbNkYPZ33-jjUKpp6sGZvfNdZMygKADnJkyk_mxKlGIN1qg91q8NREVAniCpBVH8Q1QViisE5dlIP_jt06ZP_Iz-xYnhZ</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering</title><source>ACS Publications</source><creator>Huang, Guan-Rong ; Tung, Chi-Huan ; Porcar, Lionel ; Wang, Yangyang ; Shinohara, Yuya ; Do, Changwoo ; Chen, Wei-Ren</creator><creatorcontrib>Huang, Guan-Rong ; Tung, Chi-Huan ; Porcar, Lionel ; Wang, Yangyang ; Shinohara, Yuya ; Do, Changwoo ; Chen, Wei-Ren ; Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)</creatorcontrib><description>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.</description><identifier>ISSN: 0024-9297</identifier><identifier>EISSN: 1520-5835</identifier><identifier>DOI: 10.1021/acs.macromol.3c00726</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>entropy ; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY ; order ; particle size ; physical and chemical properties ; scattering</subject><ispartof>Macromolecules, 2023-08, Vol.56 (16), p.6436-6443</ispartof><rights>2023 American Chemical Society</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a319t-56f72b41ff3e81ff5206105d6d86406677b80c7391897af0e35650875a2ec76b3</citedby><cites>FETCH-LOGICAL-a319t-56f72b41ff3e81ff5206105d6d86406677b80c7391897af0e35650875a2ec76b3</cites><orcidid>0000-0001-7042-9804 ; 0000-0001-8358-8417 ; 0000-0001-6393-9574 ; 0000-0001-8284-751X ; 0000-0002-5192-0777 ; 0000000183588417 ; 0000000170429804 ; 000000018284751X ; 0000000251920777 ; 0000000163939574</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/acs.macromol.3c00726$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/acs.macromol.3c00726$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>230,314,776,780,881,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.osti.gov/servlets/purl/2000414$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Huang, Guan-Rong</creatorcontrib><creatorcontrib>Tung, Chi-Huan</creatorcontrib><creatorcontrib>Porcar, Lionel</creatorcontrib><creatorcontrib>Wang, Yangyang</creatorcontrib><creatorcontrib>Shinohara, Yuya</creatorcontrib><creatorcontrib>Do, Changwoo</creatorcontrib><creatorcontrib>Chen, Wei-Ren</creatorcontrib><creatorcontrib>Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)</creatorcontrib><title>Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering</title><title>Macromolecules</title><addtitle>Macromolecules</addtitle><description>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.</description><subject>entropy</subject><subject>INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY</subject><subject>order</subject><subject>particle size</subject><subject>physical and chemical properties</subject><subject>scattering</subject><issn>0024-9297</issn><issn>1520-5835</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp9kDFPwzAQhS0EEqXwDxgs9pSzHdvJWFUUkFpRqXRhsVzHblMlcWSHof8el5aV5U66997p7kPokcCEACXP2sRJq03wrW8mzABIKq7QiHAKGS8Yv0YjAJpnJS3lLbqL8QBACM_ZCH0tfWWbbB6sxdO-D16bPXY-4FXwrm7qboe9wyvfHKs69jZEi9feDXiph8EGvIknx7rVTYOn3a5JqvlV0vge3TjdRPtw6WO0mb98zt6yxcfr-2y6yDQj5ZBx4STd5sQ5ZotU09GCAK9EVYgchJByW4CRrCRFKbUDy7jgUEiuqTVSbNkYPZ33-jjUKpp6sGZvfNdZMygKADnJkyk_mxKlGIN1qg91q8NREVAniCpBVH8Q1QViisE5dlIP_jt06ZP_Iz-xYnhZ</recordid><startdate>20230822</startdate><enddate>20230822</enddate><creator>Huang, Guan-Rong</creator><creator>Tung, Chi-Huan</creator><creator>Porcar, Lionel</creator><creator>Wang, Yangyang</creator><creator>Shinohara, Yuya</creator><creator>Do, Changwoo</creator><creator>Chen, Wei-Ren</creator><general>American Chemical Society</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OIOZB</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0001-7042-9804</orcidid><orcidid>https://orcid.org/0000-0001-8358-8417</orcidid><orcidid>https://orcid.org/0000-0001-6393-9574</orcidid><orcidid>https://orcid.org/0000-0001-8284-751X</orcidid><orcidid>https://orcid.org/0000-0002-5192-0777</orcidid><orcidid>https://orcid.org/0000000183588417</orcidid><orcidid>https://orcid.org/0000000170429804</orcidid><orcidid>https://orcid.org/000000018284751X</orcidid><orcidid>https://orcid.org/0000000251920777</orcidid><orcidid>https://orcid.org/0000000163939574</orcidid></search><sort><creationdate>20230822</creationdate><title>Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering</title><author>Huang, Guan-Rong ; Tung, Chi-Huan ; Porcar, Lionel ; Wang, Yangyang ; Shinohara, Yuya ; Do, Changwoo ; Chen, Wei-Ren</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a319t-56f72b41ff3e81ff5206105d6d86406677b80c7391897af0e35650875a2ec76b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>entropy</topic><topic>INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY</topic><topic>order</topic><topic>particle size</topic><topic>physical and chemical properties</topic><topic>scattering</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Huang, Guan-Rong</creatorcontrib><creatorcontrib>Tung, Chi-Huan</creatorcontrib><creatorcontrib>Porcar, Lionel</creatorcontrib><creatorcontrib>Wang, Yangyang</creatorcontrib><creatorcontrib>Shinohara, Yuya</creatorcontrib><creatorcontrib>Do, Changwoo</creatorcontrib><creatorcontrib>Chen, Wei-Ren</creatorcontrib><creatorcontrib>Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Macromolecules</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Huang, Guan-Rong</au><au>Tung, Chi-Huan</au><au>Porcar, Lionel</au><au>Wang, Yangyang</au><au>Shinohara, Yuya</au><au>Do, Changwoo</au><au>Chen, Wei-Ren</au><aucorp>Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering</atitle><jtitle>Macromolecules</jtitle><addtitle>Macromolecules</addtitle><date>2023-08-22</date><risdate>2023</risdate><volume>56</volume><issue>16</issue><spage>6436</spage><epage>6443</epage><pages>6436-6443</pages><issn>0024-9297</issn><eissn>1520-5835</eissn><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.</abstract><cop>United States</cop><pub>American Chemical Society</pub><doi>10.1021/acs.macromol.3c00726</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0001-7042-9804</orcidid><orcidid>https://orcid.org/0000-0001-8358-8417</orcidid><orcidid>https://orcid.org/0000-0001-6393-9574</orcidid><orcidid>https://orcid.org/0000-0001-8284-751X</orcidid><orcidid>https://orcid.org/0000-0002-5192-0777</orcidid><orcidid>https://orcid.org/0000000183588417</orcidid><orcidid>https://orcid.org/0000000170429804</orcidid><orcidid>https://orcid.org/000000018284751X</orcidid><orcidid>https://orcid.org/0000000251920777</orcidid><orcidid>https://orcid.org/0000000163939574</orcidid><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0024-9297
ispartof Macromolecules, 2023-08, Vol.56 (16), p.6436-6443
issn 0024-9297
1520-5835
language eng
recordid cdi_osti_scitechconnect_2000414
source ACS Publications
subjects entropy
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
order
particle size
physical and chemical properties
scattering
title Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-02T05%3A39%3A26IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-acs_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Model-Free%20Approach%20for%20Profiling%20of%20Polydisperse%20Soft%20Matter%20Using%20Small%20Angle%20Scattering&rft.jtitle=Macromolecules&rft.au=Huang,%20Guan-Rong&rft.aucorp=Oak%20Ridge%20National%20Laboratory%20(ORNL),%20Oak%20Ridge,%20TN%20(United%20States)&rft.date=2023-08-22&rft.volume=56&rft.issue=16&rft.spage=6436&rft.epage=6443&rft.pages=6436-6443&rft.issn=0024-9297&rft.eissn=1520-5835&rft_id=info:doi/10.1021/acs.macromol.3c00726&rft_dat=%3Cacs_osti_%3Eb469656395%3C/acs_osti_%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true