Modelling the 3D Structure of PEDOT:PSS Supramolecular Assembly in Aqueous Dispersion Based on SAXS with Synchrotron Light

Rui-Ke Zou; Guang-Feng Liu; Gui-Xiang Chen; Xin Li; Ze-Kun Zhou; Zhen Liu; Peng Zhang

doi:10.1007/s10118-023-2963-x

Your Location：

Home >

Browse articles >

Modelling the 3D Structure of PEDOT:PSS Supramolecular Assembly in Aqueous Dispersion Based on SAXS with Synchrotron Light

RESEARCH ARTICLE | Updated：2023-07-18

- Modelling the 3D Structure of PEDOT:PSS Supramolecular Assembly in Aqueous Dispersion Based on SAXS with Synchrotron Light
- Chinese Journal of Polymer Science Vol. 41, Issue 8, Pages: 1298-1304(2023)
- Affiliations：
  
  a.PCFM Lab, School of Materials Science and Engineering, Sun Yat-sen University, Guangzhou 510275, China
  b.National Facility for Protein Science in Shanghai, Zhangjiang Laboratory, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201204, China
- Author bio：
  
  liuzh287@mail.sysu.edu.cn (Z.L.)
  zhangpeng3@mail.sysu.edu.cn (P.Z.)
- Funds：
- DOI：10.1007/s10118-023-2963-x
  CLC： M
- Received：06 November 2022，
  
  Revised：2023-1-28，
  
  Accepted：03 February 2023，
  
  Online First：17 March 2023，
  
  Published：01 August 2023
- Accepted：
Scan QR Code
Zou, R. K.; Liu, G. F.; Chen, G. X.; Li, X.; Zhou, Z. K.; Liu, Z.; Zhang, P. Modelling the 3D structure of PEDOT:PSS supramolecular assembly in aqueous dispersion based on SAXS with synchrotron light. Chinese J. Polym. Sci. 2023, 41, 1298–1304

Rui-Ke Zou, Guang-Feng Liu, Gui-Xiang Chen, et al. Modelling the 3D Structure of PEDOT:PSS Supramolecular Assembly in Aqueous Dispersion Based on SAXS with Synchrotron Light[J]. Chinese Journal of Polymer Science, 2023, 41(8): 1298-1304.
Zou, R. K.; Liu, G. F.; Chen, G. X.; Li, X.; Zhou, Z. K.; Liu, Z.; Zhang, P. Modelling the 3D structure of PEDOT:PSS supramolecular assembly in aqueous dispersion based on SAXS with synchrotron light. Chinese J. Polym. Sci. 2023, 41, 1298–1304 DOI： 10.1007/s10118-023-2963-x.

Rui-Ke Zou, Guang-Feng Liu, Gui-Xiang Chen, et al. Modelling the 3D Structure of PEDOT:PSS Supramolecular Assembly in Aqueous Dispersion Based on SAXS with Synchrotron Light[J]. Chinese Journal of Polymer Science, 2023, 41(8): 1298-1304. DOI： 10.1007/s10118-023-2963-x.

摘要

Abstract

In this work

we study the poly(3

4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) structure in aqueous dispersion with small-angle X-ray scattering (SAXS). In-depth structure analysis is achieved based on a set of complementary and sophisticated algorithms

which provide not only shape and packing of chains but also 3D structure of the colloids. The structure information of the PEDOT chain was extracted from the well-known Guinier

Porod and pair distance distribution function (PDDF) analysis of the SAXS data

while the 3D modelling was achieved with the DAMMIF and DAMAVER programs in ATSAS software package. To the best of our knowledge

we first establish the 3D model of the PEDOT:PSS colloids’ structure that will help people to understand the supramolecular assembly in aqueous dispersion

which sheds light on the solution structure study of polymers that are widely used in daily life.

关键词

Keywords

references

Huang,D.;Hong,C.X.;Han,J.H.;Zhao,N.;Li,X.H.;Bao,X.C.;Bian,F.G.;Huang,Y.Y.;Yang,C.M. In situ studiesonthepositiveandnegativeeffectsof1,8-diiodoctaneonthedeviceperformanceandmorphologyevolutionoforganicsolarcells. Nucl. Sci. Technol. 2021 , 32 ,57..

Li,X.;Liu,Z.;Zhou,Z.;Gao,H.;Liang,G.;Rauber,D.;Kay,C.W.M.;Zhang,P.EffectsofcationicspeciesinsaltsontheelectricalconductivityofdopedPEDOT:PSSfilms. ACS Appl. Polym. Mater. 2021 , 3 ,98−103..

Donahue,M.J.;Sanchez-Sanchez,A.;Inal,S.;Qu,J.;Owens,R.M.;Mecerreyes,D.;Malliaras,G.G.;Martin,D.C.TailoringPEDOTpropertiesforapplicationsinbioelectronics. Mater. Sci. Eng. R Rep. 2020 ,140..

Deng,L.;Zhang,Y.;Wei,S.;Lv,H.;Chen,G.HighlyfoldableandflexiblefilmsofPEDOT:PSS/Xuanpapercompositesforthermoelectricapplications. J. Mater. Chem. A 2021 , 9 ,8317−8324..

Gueye,M.N.;Carella,A.;Faure-Vincent,J.;Demadrille,R.;Simonato,J.P.ProgressinunderstandingstructureandtransportpropertiesofPEDOT-basedmaterials:acriticalreview. Prog. Mater. Sci. 2020 , 108 ,100616..

Jiang,Z.;Zhong,Z.;Xue,S.;Zhou,Y.;Meng,Y.;Hu,Z.;Ai,N.;Wang,J.;Wang,L.;Peng,J.;Ma,Y.;Pei,J.;Wang,J.;Cao,Y.Highlyefficient,solutionprocessedelectrofluorescentsmallmoleculewhiteorganiclight-emittingdiodeswithahybridelectroninjectionlayer. ACS Appl. Mater. Interfaces 2014 , 6 ,8345−8352..

Zhang,Z.;Chen,G.;Wang,H.;Li,X.Template-directed in situ polymerizationpreparationofnanocompositesofPEDOT:PSS-coatedmulti-walledcarbonnanotubeswithenhancedthermoelectricproperty. Chem. Asian J. 2015 , 10 ,149−153..

Horii,T.;Li,Y.;Mori,Y.;Okuzaki,H.CorrelationbetweenthehierarchicalstructureandelectricalconductivityofPEDOT/PSS. Polym. J. 2015 , 47 ,695−699..

Li,Q.Y.;Yao,Z.F.;Wang,J.Y.;Pei,J.Multi-levelaggregationofconjugatedsmallmoleculesandpolymers:frommorphologycontroltophysicalinsights. Rep. Prog. Phys. 2021 , 84 ,076601..

Wang,Z.Y.;DiVirgilio,L.;Yao,Z.F.;Yu,Z.D.;Wang,X.Y.;Zhou,Y.Y.;Li,Q.Y.;Lu,Y.;Zou,L.;Wang,H.I.;Wang,X.Y.;Wang,J.Y.;Pei,J.Correlatingchargetransportpropertiesofconjugatedpolymersinsolutionaggregatesandthin-filmaggregates. Angew. Chem. Int. Ed. 2021 , 60 ,20483−20488..

Lukin,J.A.;Kontaxis,G.;Simplaceanu,V.;Yuan,Y.;Bax,A.;Ho,C.Quaternarystructureofhemoglobininsolution. Proc. Natl. Acad. Sci. U.S.A. 2003 , 100 ,517−520..

Jones,C.P.;Ferre-D'Amare,A.R.RNAquaternarystructureandglobalsymmetry. Trends Biochem. Sci. 2015 , 40 ,211−220..

Li,Y.W.;Liu,G.F.;Wu,H.J.;Zhou,P.;Hong,C.X.;Li,N.;Bian,F.G.BL19U2:small-angleX-rayscatteringbeamlineforbiologicalmacromoleculesinsolutionatSSRF. Nucl. Sci. Technol. 2020 , 31 ,117..

Leaf,M.A.;Muthukumar,M.ElectrostaticeffectonthesolutionstructureanddynamicsofPEDOT:PSS. Macromolecules 2016 , 49 ,4286−4294..

Murphy,R.J.;Weigandt,K.M.;Uhrig,D.;Alsayed,A.;Badre,C.;Hough,L.;Muthukumar,M.Scatteringstudiesonpoly(3,4-ethylenedioxythiophene)-polystyrenesulfonateinthepresenceofionicliquids. Macromolecules 2015 , 48 ,8989−8997..

Palumbiny,C.M.;Liu,F.;Russell,T.P.;Hexemer,A.;Wang,C.;Mueller-Buschbaum,P.ThecrystallizationofPEDOT:PSSpolymericelectrodesprobed in situ duringprinting. Adv. Mater. 2015 , 27 ,3391−3397..

Jeffries,C.M.;Ilavsky,J.;Martel,A.;Hinrichs,S.;Meyer,A.;Pedersen,J.S.;Sokolova,A.V.;Svergun,D.I.Small-angleX-rayandneutronscattering. Nat. Rev. Dis. Primers 2021 , 1 ,70..

Putnam,C.D.;Hammel,M.;Hura,G.L.;Tainer,J.A.X-raysolutionscattering(SAXS)combinedwithcrystallographyandcomputation:definingaccuratemacromolecularstructures,conformationsandassembliesinsolution. Q. Rev. Biophys. 2007 , 40 ,191−285..

Li,T.;Senesi,A.J.;Lee,B.SmallangleX-rayscatteringfornanoparticleresearch. Chem. Rev. 2016 , 116 ,11128−11180..

Lodge,T.P.;Pudil,B.;Hanley,K.J.Thefullphasebehaviorforblockcopolymersinsolventsofvaryingselectivity. Macromolecules 2002 , 35 ,4707−4717..

Chu,B.;Hsiao,B.S.Small-angleX-rayscatteringofpolymers. Chem. Rev. 2001 , 101 ,1727−1761..

Rambo,R.P.;Tainer,J.A.Accurateassessmentofmass,modelsandresolutionbysmall-anglescattering. Nature 2013 , 496 ,477..

Amann,M.;Diget,J.S.;Lyngso,J.;Pedersen,J.S.;Narayanan,T.;Lund,R.Kineticpathwaysforpolyelectrolytecoacervatemicelleformationrevealedbytime-resolvedsynchrotronSAXS. Macromolecules 2019 , 52 ,8227−8237..

Zhang,F.;Skoda,M.W.A.;Jacobs,R.M.J.;Martin,R.A.;Martin,C.M.;Schreiber,F.ProteininteractionsstudiedbySAXS:effectofionicstrengthandproteinconcentrationforBSAinaqueoussolutions. J. Phys. Chem. B 2007 , 111 ,251−259..

Fries,M.R.;Conzelmann,N.F.;Guenter,L.;Matsarskaia,O.;Skoda,M.W.A.;Jacobs,R.M.J.;Zhang,F.;Schreiber,F.Bulkphasebehaviorvsinterfaceadsorption:specificmultivalentcationandanioneffectsonBSAinteractions. Langmuir 2021 , 37 ,139−150..

Petoukhov,M.V.;Billas,I.M.L.;Takacs,M.;Graewert,M.A.;Moras,D.;Svergun,D.I.ReconstructionofquaternarystructurefromX-rayscatteringbyequilibriummixturesofbiologicalmacromolecules. Biochemistry 2013 , 52 ,6844−6855..

Mattinen,M.L.;Paakkonen,K.;Ikonen,T.;Craven,J.;Drakenberg,T.;Serimaa,R.;Waltho,J.;Annila,A.QuaternarystructurebuiltfromsubunitscombiningNMRandsmall-angleX-rayscatteringdata. Biophys. J. 2002 , 83 ,1177−1183..

Hopkins,J.B.;Gillilan,R.E.;Skou,S.BioXTASRAW:improvementstoafreeopen-sourceprogramforsmall-angleX-rayscatteringdatareductionandanalysis. J. Appl. Crystallogr. 2017 , 50 ,1545−1553..

Konarev,P.V.;Volkov,V.V.;Sokolova,A.V.;Koch,M.H.J.;Svergun,D.I.PRIMUS:aWindowsPC-basedsystemforsmall-anglescatteringdataanalysis. J. Appl. Crystallogr. 2003 , 36 ,1277−1282..

Manalastas-Cantos,K.;Konarev,P.V.;Hajizadeh,N.R.;Kikhney,A.G.;Petoukhov,M.V.;Molodenskiy,D.S.;Panjkovich,A.;Mertens,H.D.T.;Gruzinov,A.;Borges,C.;Jeffries,C.M.;Svergun,D.I.;Franke,D.ATSAS3.0:expandedfunctionalityandnewtoolsforsmall-anglescatteringdataanalysis. J. Appl. Crystallogr. 2021 , 54 ,343−355..

Svergun,D.Determinationoftheregularizationparameterinindirect-transformmethodsusingperceptualcriteria. J. Appl. Crystallogr. 1992 , 25 ,495−503..

Takano,T.;Masunaga,H.;Fujiwara,A.;Okuzaki,H.;Sasaki,T.PEDOTnanocrystalinhighlyconductivePEDOT:PSSpolymerfilms. Macromolecules 2012 , 45 ,3859−3865..

Roe,R. Methods of X-ray and neutron scattering in polymer science .OxfordUniversityPressonDemand: 2000 ..

Lang,U.;Mueller,E.;Naujoks,N.;Dual,J.MicroscopicalinvestigationsofPEDOT:PSSthinfilms. Adv. Funct. Mater. 2009 , 19 ,1215−1220..

Bagchi,D.;Menon,R.Conformationalmodificationofconductingpolymerchainsbysolvents:small-angleX-rayscatteringstudy. Chem. Phys. Lett. 2006 , 425 ,114−117..

Raimundo,J.M.;Blanchard,P.;Frere,P.;Mercier,N.;Ledoux-Rak,I.;Hierle,R.;Roncali,J.Push-pullchromophoresbasedon2,2'-bi(3,4-ethylenedioxythiophene)(BEDOT)pi-conjugatiugspacer. Tetrahedron Lett. 2001 , 42 ,1507−1510..

Hammouda,B.AnewGuinier-Porodmodel. J. Appl. Crystallogr. 2010 , 43 ,716−719..

Stephens,A.D.;Kölbel,J.;Moons,R.;Ruggerio,M.T.;Mahmoudi,N.;Shmool,T.A.;McCoy,T.M.;Nietlispach,D.;Routh,A.F.;Sobott,F.;Zeitler,J.A.;Schierle,G.S.K.Theroleofwatermobilityinproteinmisfolding. bioRxiv 2021 , 1 ,425575..

Liu,H.;Zwart,P.H.DeterminingpairdistancedistributionfunctionfromSAXSdatausingparametricfunctionals. J. Struct. Biol. 2012 , 180 ,226−234..

Choudhury,P.K.;Bagchi,D.;Sangeeth,C.S.S.;Menon,R.Modifiedconformationandphysicalpropertiesinconductingpolymersduetovaryingconjugationandsolventinteractions. J. Mater. Chem. 2011 , 21 ,1607−1614..

Anothumakkool,B.;Soni,R.;Bhange,S.N.;Kurungot,S.NovelscalablesynthesisofhighlyconductingandrobustPEDOTpaperforahighperformanceflexiblesolidsupercapacitor. Energy Environ. Sci. 2015 , 8 ,1339−1347..

Li,X.;Zou,R.K.;Liu,Z.;Mata,J.;Storer,B.;Chen,Y.;Qi,W.H.;Zhou,Z.K.;Zhang,P.Decipheringthesuperiorthermoelectricpropertyofpost-treatment-freePEDOT:PSS/ILhybridbyX-rayandneutronscatteringcharacterization. npj Flex. Electron. 2022 , 6 ,6..

Franke,D.;Svergun,D.I.DAMMIF,aprogramforrapidab-initioshapedeterminationinsmall-anglescattering. J. Appl. Crystallogr. 2009 , 42 ,342−346..

Volkov,V.V.;Svergun,D.I.Uniquenessofabinitioshapedeterminationinsmall-anglescattering. J. Appl. Crystallogr. 2003 , 36 ,860−864..

Views

120

Downloads

CSCD

Alert me when the article has been cited

Submit

Tools

Publicity Resources

Facile Synthesis of an Injectable Redox/pH Dual Stimuli-responsive Hydrogel System for Drug Release

Electropolymerized Poly(3,4-ethylenedioxythiophene) Films as Hole-injection Layers for Organic Light-emitting Diodes

Sliding Dynamics of Ring Chain on a Rod-Coil Block Copolymer in Rotaxane

Enhancing Processability of Phenylethynyl-terminated Imide Oligomers and Properties of Cured Polyimides via ―CF3 Incorporation

Molecularly Engineered Polyimide Films with Switchable Cavitation for Bidirectional Passive Thermal Regulation

Related Author

Ning Duan

Xin-Ran Luo

Yan-Di Zhou

Jun-Yu Chai

Ji-Zhen Wang

Jing Gao

Hui-Fang Ye

Su-Yan Shan

Related Institution

Department of Ophthalmology the First Affiliated Hospital, Zhejiang University School of Medicine

Department of vitreous and retinal center, Affiliated Eye Hospital of WenZhou Medical University

National Engineering Research Center of Ophthalmology and Optometry, Eye Hospital, Wenzhou Medical University

Laboratory of Novel Optoelectronic Technology for Ophthalmic Devices (NOTOD), School of Ophthalmology and Optometry, School of Biomedical Engineering, Wenzhou Medical University

Guangdong Basic Research Center of Excellence for Energy and Information Polymer Materials, State Key Laboratory of Luminescent Materials and Devices, South China University of Technology

⁰