Topological Catenation Enhances Elastic Modulus of Single Linear Polycatenane

Yao-Xing Chen; Xi-Qin Cai; Guo-Jie Zhang

doi:10.1007/s10118-023-2902-x

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Topological Catenation Enhances Elastic Modulus of Single Linear Polycatenane

RESEARCH ARTICLE | Updated：2023-08-24

- Topological Catenation Enhances Elastic Modulus of Single Linear Polycatenane
- Chinese Journal of Polymer Science Vol. 41, Issue 9, Pages: 1486-1496(2023)
- Affiliations：
  
  Department of Chemical Engineering, School of Chemistry and Chemical Engineering, Guangzhou University, Guangzhou 510006, China
- Author bio：
  
  guojie.zhang@gzhu.edu.cn
- Funds：
- DOI：10.1007/s10118-023-2902-x
  CLC：
- Received：05 October 2022，
  
  Revised：2022-11-3，
  
  Accepted：14 November 2022，
  
  Online First：31 January 2023，
  
  Published：01 September 2023
- Accepted：
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Chen, Y. X.; Cai, X. Q.; Zhang, G. J. Topological catenation enhances elastic modulus of single linear polycatenane. Chinese J. Polym. Sci. 2023, 41, 1486–1496

Yao-Xing Chen, Xi-Qin Cai, Guo-Jie Zhang. Topological Catenation Enhances Elastic Modulus of Single Linear Polycatenane[J]. Chinese Journal of Polymer Science, 2023, 41(9): 1486-1496.
Chen, Y. X.; Cai, X. Q.; Zhang, G. J. Topological catenation enhances elastic modulus of single linear polycatenane. Chinese J. Polym. Sci. 2023, 41, 1486–1496 DOI： 10.1007/s10118-023-2902-x.

Yao-Xing Chen, Xi-Qin Cai, Guo-Jie Zhang. Topological Catenation Enhances Elastic Modulus of Single Linear Polycatenane[J]. Chinese Journal of Polymer Science, 2023, 41(9): 1486-1496. DOI： 10.1007/s10118-023-2902-x.

摘要

Single chain elasticity of [n]catenanes has been investigated via computer simulation. Results lead to a conclusion that the elastic moduli of [n]catenanes are larger than their linear and [n]bonded-ring polymer counterparts

and those [n]catenanes with a given chain length but composed of smaller number of rings possess larger elastic moduli.

Abstract

Entropic elasticity of single chains underlies many fundamental aspects of mechanical properties of polymers

such as high elasticity of polymer networks and viscoelasticity of polymer liquids. On the other hand

single chain elasticity is further rooted in chain connectivity. Recently

mechanically interlocked polymers

including polycatenanes and polyrotaxanes

which are formed by connecting their building blocks (cyclic and linear chains) through topological bonds (

e.g.

entanglements)

emerge as a conceptually new kind of polymers. In this work

we employ computer simulations to study linear elasticity of single linear polycatenane (or [

]catenane)

in which

rings are interlocked through catenation into a chain of linear architecture. Aim of this work is to illuminate the specific role of catenation topology in the elastic moduli of linear polycatenanes by comparing with those of their [

]bonded-ring counterparts

which are formed by connecting the same number of rings but via covalent bonds. Simulation results lead to a conclusion that topological catenation makes [

]catenanes exhibit larger elastic moduli than their linear and [n]

bonded-ring counterparts

i.e.

larger elastic moduli in the case of [

]catenanes. Furthermore

it is revealed that those [

]catenanes composed of a smaller number of rings (smaller

) possesses larger elastic moduli than others of the same total chain lengths. Molecular mechanisms of these findings are discussed based on conformational entropy due to topological constraints.

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references

Flory,P.J.in Principles of Polymer Chemistry .CornellUniversityPress,Ithaca, 1953 ..

deGennes,P.G.in Scaling Concepts in Polymer Physics .CornellUniversityPress,Ithaca, 1979 ..

Doi,M.;Edwards,S.F.in The Theory of Polymer Dynamics .OxfordUniversityPress,NewYork, 1986 ..

Grosberg,A.Y.;Khokhlov,A.R.in Statistical Physics of Macromolecules .AIP,NewYork, 1994 ..

Rubinstein,M.;Colby,R.H.in Polymer Physics .OxfordUniversityPress,NewYork, 2003 ..

Wang,Z.G.50 th Anniversaryperspective:polymerconformation:apedagogicalreview. Macromolecules 2017 , 50 ,9073−9114..

Treloar,L.R.G.in The Physics of Rubber Elasticity .OxfordUniversityPress,NewYork, 1975 ..

Wojtecki,R.J.;Meador,M.A.;Rowan.S.J.Usingthedynamicbondtoaccessmacroscopicallyresponsivestructurallydynamicpolymers. Nat. Mater. 2011 , 10 ,14..

Lehn.J.M.Perspectivesinchemistryaspectsofadaptivechemistryandmaterials. Angew. Chem. Int. Ed. 2015 , 54 ,3276−3289..

Zou,W.;Dong,J.;Luo,Y.;Zhao,Q.;Xie,T.Dynamiccovalentpolymernetworks:fromoldchemistrytomoderndayinnovations. Adv. Mater. 2017 , 29 ,1606100..

Chakma,P.;Konkolewicz,D.Dynamiccovalentbondsinpolymericmaterials. Angew. Chem. Int. Ed. 2019 , 58 ,9682−9695..

Aida,T.;Meijer,E.W.;Stupp,S.I.Functionalsupramolecularpolymers. Science 2012 , 335 ,813..

Yang,L.;Tan,X.;Wang,Z.;Zhang,X.Supramolecularpolymers:historicaldevelopment,preparation,characterization,andfunctions. Chem. Rev. 2015 , 115 ,7196−7239..

Webber,M.J.;Appel,E.A.;Meijer,E.W.;Langer,R.Supramolecularbiomaterials. Nat. Mater. 2016 , 15 ,13..

Aida,T.;Meijer,E.W.Supramolecularpolymers–we’vecomefullcircle. Isr. J. Chem. 2020 , 60 ,33−47..

Niu,Z.;Gibson,H.W.Polycatenanes. Chem. Rev. 2009 , 109 ,6024−6046..

Wu,Q.;Rauscher,P.M.;Lang,X.;Wojtecki,R.J.;dePablo,J.J.;Hore,M.J.A.;Rowan,S.J.Poly[ n ]catenanes:synthesisofmolecularinterlockedchains. Science 2017 , 358 ,1434−1439..

Rauscher,P.M.;Rowan,S.J.;dePablo,J.J.Topologicaleffectsinisolatedpoly[n]catenanes:moleculardynamicssimulationsandRousemodeanalysis. ACS Macro Lett. 2018 , 7 ,938−943..

Wu,Z.T.;Zhou,J.J.MechanicalPropertiesofInterlocked-ringPolymers:AMolecularDynamicsSimulationStudy. Chinese J. Polym. Sci. 2019 , 37 ,1298−1304..

Rauscher,P.M.;Schweizer,K.S.;Rowan,S.J.;dePablo,J.J.Thermodynamicsandstructureofpoly[ n ]catenanemelts. Macromolecules 2020 , 53 ,3390−3408..

Rauscher,P.M.;Schweizer,K.S.;Rowan,S.J.;dePablo,J.J.Dynamicsofpoly[ n ]catenanemelts. J. Chem. Phys. 2020 , 152 ,214901..

Zhang,G.J.;Zhang,J.G.Topologicalcatenationinducedswellingofringpolymersrevealedbymoleculardynamicssimulation. Polymer 2020 , 196 ,122475..

Lei,H.Q.;Zhang,J.G.;Wang,L.M.;Zhang,G.J.Dimensionalandshapepropertiesofasinglelinearpolycatenane:effectofcatenationtopology. Polymer 2021 , 212 ,123160..

Gibson,H.W.;Bheda,M.C.;Engen,P.T.Rotaxanes.catenanes,polyrotaxanes,polycatenanesandrelatedmaterials. Prog. Polym. Sci. 1994 , 19 ,843−945..

Huang,F.;Gibson,H.W.Polypseudorotaxanesandpolyrotaxanes. Prog. Polym. Sci. 2005 , 30 ,982−1018..

Harada,A.;Hashidzume,A.;Yamaguchi,H.;Takashima,Y.Polymericrotaxanes. Chem. Rev. 2009 , 109 ,5974−6023..

Arunachalam,M.;Gibson,H.W.Recentdevelopmentsinpolypseudorotaxanesandpolyrotaxanes. Prog. Polym. Sci. 2014 , 39 ,1043−1073..

Hart,L.F.;Hertzog,J.E.;Rauscher,P.M.;Rawe,B.W.;Tranquilli,M.M.;Rowan,S.J.Materialpropertiesandapplicationsofmechanicallyinterlockedpolymers. Nat. Rev. Mater. 2021 , 6 ,508−530..

Hudson,B.;Vinograd,J.CatenatedcircularDNAmoleculesinHelacellmitochondria. Nature 1967 , 216 ,647−652..

Clayton,D.A.;Vinograd,J.CirculardimerandcatenateformsofmitochondrialDNA,n-Humanleukaemicleucocytes. Nature 1967 , 216 ,652−657..

Liang,C.;Mislow,K.Knotsinproteins. J. Am. Chem. Soc. 1994 , 116 ,11189−11190..

Wikoff,W.R.;Liljas,L.;Duda,R.L.;Tsuruta,H.;Hendrix,R.W.;Johnson,J.E.TopologicallylinkedproteinringsinthebacteriophageHK97capsid. Science 2000 , 289 ,2129−2133..

Zhou,H.X.Effectofcatenationonproteinfoldingstability. J. Am. Chem. Soc. 2003 , 125 ,9280−9281..

Lee,B.I.;Kim,K.H.;Park,S.J.;Eom,S.H.;Song,H.K.;Suh,S.W.Ring-shapedarchitectureofRecR:implicationsforitsroleinhomologousrecombinationalDNArepair. EMBO J. 2004 , 23 ,2029−2038..

Cao,Z.;Roszak,A.W.;Gourlay,L.J.;Lindsay,J.G.;Isaacs,N.W.BovinemitochondrialperoxiredoxinIIIformsatwo-ringcatenane. Structure 2005 , 13 ,1661−1664..

Boutz,D.R.;Cascio,D.;Whitelegge,J.;Perry,L.J.;Yeates,T.O.Discoveryofathermophilicproteincomplexstabilizedbytopologicallyinterlinkedchains. J. Mol. Biol. 2007 , 368 ,1332−1344..

Zimanyi,C.M.;Ando,N.;Brignole,E.J.;Asturias,F.J.;Stubbe,J.;Drennan,C.L.Tangledupinknots:structuresofinactivatedformsofE.coliclassIaribonucleotidereductase. Structure 2012 , 20 ,1374−1383..

vanEldijk,M.B.;vanLeeuwen,I.;Mikhailov,V.A.;Neijenhuis,L.;Harhangi,H.R.;vanHest,J.C.M.;Jetten,M.S.M.;denCamp,H.J.M.O.;Robinson,C.V.;Mecinovic,J.EvidencethatthecatenaneformofCS 2 hydrolaseisnotanartefact. Chem. Commun. 2013 , 49 ,7770..

Aguirre,C.;Goto,Y.;Costas,M.ThermalandchemicalunfoldingpathwaysofPaSdsA1sulfatase.Ahomo-dimerwithtopologicallyinterlinkedchains. FEBS Lett. 2016 , 590 ,202−214..

Pieters,B.J.;vanEldijk,M.B.;Nolte,R.J.;Mecinovic,J.Naturalsupramolecularproteinassemblies. Chem. Soc. Rev. 2016 , 45 ,24−39..

Dominguez-Gil,T.;Molina,R.;Dik,D.A.;Spink,E.;Mobashery,S.;Hermoso,J.A.X-raystructureofcatenatedlytictransglycosylaseSltB1. Biochemistry 2017 , 56 ,6317−6320..

Wang,X.W.;Zhang,W.B.Proteincatenationenhancesboththestabilityandactivityoffoldedstructuraldomains. Angew. Chem. Int. Ed. 2017 , 56 ,13985−13989..

Zhao,Y.;Cieplak,M.Stabilityofstructurallyentangledproteindimers. Proteins 2018 , 86 ,945−955..

Hoffman,B.D.;Grashoff,C.;Schwartz.M.A.Dynamicmolecularprocessesmediatecellularmechanotransduction. Nature 2011 , 475 ,316..

Hsua,H.P.andBinder,K.Stretchingsemiflexiblepolymerchains:evidencefortheimportanceofexcludedvolumeeffectsfromMonteCarlosimulation. J. Chem. Phys. 2012 , 136 ,024901..

Saleh,O.A.Perspective:singlepolymermechanicsacrosstheforceregimes. J. Chem. Phys 2015 , 142 ,194902..

Pincus,P.Excludedvolumeeffectsandstretchedpolymerchains. Macromolecules 1976 , 9 ,386..

Marko,J.F.;Siggia,E.D.StretchingDNA. Macromolecules 1995 , 28 ,8759..

Bustamante,C.;Marko,J.F.;Siggia,E.D.;Smith,S.EntropicelasticityofX-phageDNA. Science 1994 , 265 ,1599..

Dutta,S.andSing,C.E.Twostretchingregimesintheelasticityofbottlebrushpolymers. Macromolecules 2020 , 53 ,6946−6955..

Pakula,T.;Jeszka,K.Simulationofsinglecomplexmacromolecules.1.Structureanddynamicsofcatenanes. Macromolecules 1999 , 32 ,6821−6830..

Liu,G.;Rauscher,P.M.;Rawe,B.W.;Tranquilli,M.M.;Rowan,S.J.Polycatenanes:synthesis,characterization,andphysicalunderstanding. Chem. Soc. Rev. 2022 , 51 ,4928..

Li,J.;Gu,F.;Yao,N.;Wang,H.;Liao,Q.Doubleasymptoticstructuresoftopologicallyinterlockedmolecules. ACS Macro Lett. 2021 , 10 ,1094−1098..

Chiarantoni,P.andMicheletti,C.Effectofringrigidityonthestaticsanddynamicsoflinearcatenanes. Macromolecules 2022 , 55 ,4523−4532..

Hagita,K.;Murashima,T.;andSakata,N.Mathematicalclassificationandrheologicalpropertiesofringcatenanestructures. Macromolecules 2022 , 55 ,166−177..

Kremer,K.;Grest,G.S.Dynamicsofentangledlinearpolymermelts:amolecular-dynamicssimulation. J. Chem. Phys. 1990 , 92 ,5057..

Zhang,G.J.;Moreira,L.A.;Stuehn,T.;Daoulas,K.Ch.;Kremer,K.Equilibrationofhighmolecularweightpolymermelts:ahierarchicalstrategy. ACS Macro Lett. 2014 , 3 ,198−203..

Zhang,G.J.;Stuehn,T.;Daoulas,K.Ch.;Kremer,K.Communication:onesizefitsall:Equilibratingchemicallydifferentpolymerliquidsthroughuniversallong-wavelengthdescription. J. Chem. Phys. 2015 , 142 ,221102..

Moreira,L.A.;Zhang,G.J.;Muller,F.;Stuehn,T.;Kremer,K.Directequilibrationandcharacterizationofpolymermeltsforcomputersimulations. Macromol. Theory Simul. 2015 , 24 ,419−431..

Zhang,G.J.;Chazirakis,A.;Harmandaris,V.A.;Stuehn,T.;Daoulas,K.Ch.;Kremer,K.Hierarchicalmodellingofpolystyrenemelts:fromsoftblobstoatomisticresolution. Soft Matter 2019 , 15 ,289..

Smrek,J.;Kremer,K.;Rosa,A.Threadingofunconcatenatedringpolymersathighconcentrations:double-foldedvstime-equilibratedstructures. ACS Macro Lett. 2019 , 8 ,155−160..

Halverson,J.D.;Lee,W.B.;Grest,G.S.;Grosberg,A.Y.;Kremer,K.Moleculardynamicssimulationstudyofnon-concatenatedringpolymersinamelt.I.Statics. J. Chem. Phys. 2011 , 134 ,204904..

Halverson,J.D.;Lee,W.B.;Grest,G.S.;Grosberg,A.Y.;Kremer,K.Moleculardynamicssimulationstudyofnon-concatenatedringpolymersinamelt.II.Dynamics. J. Chem. Phys. 2011 , 134 ,204905..

Cai,X.;Liang,C.;Liu,H.;Zhang,G.J.Conformationandstructureofringpolymersinsemidilutesolutions:Amoleculardynamicssimulationstudy. Polymer 2022 , 253 ,124953..

Recently,DuttaandBenetatosconsideredaninterestingquestion,whetherresultsfromthesetwoensemblesimulationsforsinglechainelasticity, i.e. ,constant-forcesimulationandconstant-extensionsimulationareequivalent,finallyconcludedthatthereisaninequivalenceoftheconstant-forceandtheconstant-extensionensemblesforstudyingsinglechainelasticityofpolymers.Apossiblereasonunderlyingthisfindingcouldbelackofawell-definedthermodynamiclimitforthesinglechainsystems. while it is not a problem in the conventional macroscopic systems. Dutta, S. ; Benetatos, P. Soft Matter 2018 , 14 ,6857..

Strobl,G.in The Physics of Polymers .Springer, 2007 ..

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