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：
Scan for full text
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 41(8):1298-1304(2023)
DOI：

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 41(8):1298-1304(2023) 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

PEDOT:PSSSolution structureSAXS3D modelling

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 situstudiesonthepositiveandnegativeeffectsof1,8-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. A2021,9,8317−8324..

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. Interfaces2014,6,8345−8352..

Zhang,Z.;Chen,G.;Wang,H.;Li,X.Template-directedin situpolymerizationpreparationofnanocompositesofPEDOT: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.Macromolecules2016,49,4286−4294..

Murphy,R.J.;Weigandt,K.M.;Uhrig,D.;Alsayed,A.;Badre,C.;Hough,L.;Muthukumar,M.Scatteringstudiesonpoly(3,4-ethylenedioxythiophene)-polystyrenesulfonateinthepresenceofionicliquids.Macromolecules2015,48,8989−8997..

Palumbiny,C.M.;Liu,F.;Russell,T.P.;Hexemer,A.;Wang,C.;Mueller-Buschbaum,P.ThecrystallizationofPEDOT:PSSpolymericelectrodesprobedin situduringprinting.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. Primers2021,1,70..

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.Macromolecules2002,35,4707−4717..

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

Rambo,R.P.;Tainer,J.A.Accurateassessmentofmass,modelsandresolutionbysmall-anglescattering.Nature2013,496,477..

Amann,M.;Diget,J.S.;Lyngso,J.;Pedersen,J.S.;Narayanan,T.;Lund,R.Kineticpathwaysforpolyelectrolytecoacervatemicelleformationrevealedbytime-resolvedsynchrotronSAXS.Macromolecules2019,52,8227−8237..

Zhang,F.;Skoda,M.W.A.;Jacobs,R.M.J.;Martin,R.A.;Martin,C.M.;Schreiber,F.ProteininteractionsstudiedbySAXS:effectofionicstrengthandproteinconcentrationforBSAinaqueoussolutions.J. Phys. Chem. B2007,111,251−259..

Fries,M.R.;Conzelmann,N.F.;Guenter,L.;Matsarskaia,O.;Skoda,M.W.A.;Jacobs,R.M.J.;Zhang,F.;Schreiber,F.Bulkphasebehaviorvsinterfaceadsorption:specificmultivalentcationandanioneffectsonBSAinteractions.Langmuir2021,37,139−150..

Petoukhov,M.V.;Billas,I.M.L.;Takacs,M.;Graewert,M.A.;Moras,D.;Svergun,D.I.ReconstructionofquaternarystructurefromX-rayscatteringbyequilibriummixturesofbiologicalmacromolecules.Biochemistry2013,52,6844−6855..

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.Macromolecules2012,45,3859−3865..

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.bioRxiv2021,1,425575..

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

Downloads

CSCD

Alert me when the article has been cited

Submit

Tools

Publicity Resources

Temperature-induced Evolution of Micro-structure and Chain Dynamics in Thermoplastic Polyurethane with Low Hard Segment Content as Studied by In Situ Synchrotron SAXS and Time-Domain NMR Experiments

Molecular Mobility in the Amorphous Phase Determines the Critical Strain of Fibrillation in the Tensile Stretching of Polyethylene

Optimization of Ethylene Glycol Doped PEDOT:PSS Transparent Electrodes for Flexible Organic Solar Cells by Drop-coating Method

A Deblurring Procedure for Two-dimensional Small Angle X-ray Scattering Patterns

Related Author

No data

Related Institution

. Lit. Consult, Gozewijnstraat 4, Beek

BASF Polyurethane Specialties (China) Co. Ltd.

School of Applied Chemistry and Engineering, University of Science and Technology of China

State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences

Daqing Petrochemical Research Center, Petrochemical Research Institute, China National Petroleum Corporation

⁰