Simultaneous Bulk- and Surface-initiated Living Polymerization Studied with a Heterogeneous Stochastic Reaction Model

Jia-Shu Ma; Zhi-Ning Huang; Jia-Hao Li; Bang-Ping Jiang; Yan-Da Liao; Shi-Chen Ji; Xing-Can Shen

doi:10.1007/s10118-023-3033-0

Your Location：

Home >

Browse articles >

Simultaneous Bulk- and Surface-initiated Living Polymerization Studied with a Heterogeneous Stochastic Reaction Model

RESEARCH ARTICLE | Updated：2024-02-20

- Simultaneous Bulk- and Surface-initiated Living Polymerization Studied with a Heterogeneous Stochastic Reaction Model
- Chinese Journal of Polymer Science Vol. 42, Issue 3, Pages: 364-372(2024)
- Affiliations：
  
  a.State Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources, Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources (Ministry of Education of China), School of Chemistry and Pharmaceutical Sciences, Guangxi Normal University, Guilin 541004, China
  b.School of Computer Science and Engineering & School of Software, Guangxi Normal University, Guilin 541004, China
- Author bio：
  
  shichen.ji@mailbox.gxnu.edu.cn (S.C.J.)
  xcshen@mailbox.gxnu.edu.cn (X.C.S.)
- Funds：
- DOI：10.1007/s10118-023-3033-0
  CLC：
- Received：19 July 2023，
  
  Revised：2023-7-30，
  
  Accepted：05 August 2023，
  
  Online First：15 September 2023，
  
  Published：01 March 2024
- Accepted：
Scan QR Code
Ma, J. S.; Huang, Z. N.; Li, J. H.; Jiang, B. P.; Liao, Y. D.; Ji, S. C.; Shen, X. C. Simultaneous bulk- and surface-initiated living polymerization studied with a heterogeneous stochastic reaction model. Chinese J. Polym. Sci. 2024, 42, 364–372

Jia-Shu Ma, Zhi-Ning Huang, Jia-Hao Li, et al. Simultaneous Bulk- and Surface-initiated Living Polymerization Studied with a Heterogeneous Stochastic Reaction Model[J]. Chinese Journal of Polymer Science, 2024, 42(3): 364-372.
Ma, J. S.; Huang, Z. N.; Li, J. H.; Jiang, B. P.; Liao, Y. D.; Ji, S. C.; Shen, X. C. Simultaneous bulk- and surface-initiated living polymerization studied with a heterogeneous stochastic reaction model. Chinese J. Polym. Sci. 2024, 42, 364–372 DOI： 10.1007/s10118-023-3033-0.

Jia-Shu Ma, Zhi-Ning Huang, Jia-Hao Li, et al. Simultaneous Bulk- and Surface-initiated Living Polymerization Studied with a Heterogeneous Stochastic Reaction Model[J]. Chinese Journal of Polymer Science, 2024, 42(3): 364-372. DOI： 10.1007/s10118-023-3033-0.

摘要

This study simulated simultaneous bulk- and surface-initiated polymerizations and confirmed that the equivalent assumption adopted in experiments is invalid. The heterogeneous stochastic reaction model provided validate information on properties like molecular weight distribution. It provides a new aspect to better understand the mechanism of surface-initiated polymerization via heterogeneous reaction environment.

Abstract

To better characterize the properties of surface-initiated polymers

simultaneous bulk- and surface-initiated polymerizations are usually carried out by assuming that the properties of the surface-initiated polymers resemble those of the bulk-initiated polymers. Through a Monte Carlo simulation using a heterogeneous stochastic reaction model

it was discovered that the bulk-initiated polymers exhibit a higher molecular weight and a lower dispersity than the corresponding surface-initiated polymers

which indicates that the equivalent assumption is invalid. Furthermore

the molecular weight distributions of the two types of polymers are also different

suggesting different polymerization mechanisms. The results can be simply explained by the heterogeneous distributions of reactants in the system. This study is helpful to better understand surface-initiated polymerization.

关键词

Keywords

references

Chen,W.L.;Cordero,R.;Tran,H.;Ober,C.K.50 th Anniversaryperspective:polymerbrushes:novelsurfacesforfuturematerials. Macromolecules 2017, 50 ,4089−4113..

MuradBhayo,A.;Yang,Y.;He,X.Polymerbrushes:synthesis,characterization,propertiesandapplications. Prog. Mater Sci. 2022 , 130 ,101000..

Feng,C.;Huang,X.Polymerbrushes:efficientsynthesisandapplications. Acc. Chem. Res. 2018 , 51 ,2314−2323..

Pester,C.W.;Benetti,E.M.Modulationofpolymerbrushpropertiesbytuningdispersity. Adv. Mater. Interfaces 2022 , 9 ,2201439..

Wang,R.;Wei,Q.;Sheng,W.;Yu,B.;Zhou,F.;Li,B.Drivingpolymerbrushesfromsynthesistofunctioning. Angew. Chem. Int. Ed. 2023 , 62 ,e202219312..

Zhang,R.;Liu,Y.;He,M.;Su,Y.;Zhao,X.;Elimelech,M.;Jiang,Z.Antifoulingmembranesforsustainablewaterpurification:strategiesandmechanisms. Chem. Soc. Rev. 2016 , 45 ,5888−5924..

Chen,Q.;Yu,S.;Zhang,D.;Zhang,W.;Zhang,H.;Zou,J.;Mao,Z.;Yuan,Y.;Gao,C.;Liu,R.ImpactofantifoulingPEGlayerontheperformanceoffunctionalpeptidesinregulatingcellbehaviors. J. Am. Chem. Soc. 2019 , 141 ,16772−16780..

Zhang,P.;Zhang,Z.;Wang,D.;Hao,J.;Cui,J.Monodispersityofpoly(ethyleneglycol)mattersforlow-foulingcoatings. ACS Macro Lett. 2020 , 9 ,1478−1482..

Zoppe,J.O.;Ataman,N.C.;Mocny,P.;Wang,J.;Moraes,J.;Klok,H.A.Surface-initiatedcontrolledradicalpolymerization:state-of-the-art,opportunities,andchallengesinsurfaceandinterfaceengineeringwithpolymerbrushes. Chem. Rev. 2017 , 117 ,1105−1318..

Husseman,M.;Malmström,E.E.;McNamara,M.;Mate,M.;Mecerreyes,D.;Benoit,D.G.;Hedrick,J.L.;Mansky,P.;Huang,E.;Russell,T.P.Controlledsynthesisofpolymerbrushesby“living”freeradicalpolymerizationtechniques. Macromolecules 1999 , 32 ,1424−1431..

Tsujii,Y.;Ejaz,M.;Sato,K.;Goto,A.;Fukuda,T.MechanismandkineticsofRAFT-mediatedgraftpolymerizationofstyreneonasolidsurface.1.Experimentalevidenceofsurfaceradicalmigration. Macromolecules 2001 , 34 ,8872−8878..

Kruk,M.;Dufour,B.;Celer,E.B.;Kowalewski,T.;Jaroniec,M.;Matyjaszewski,K.Graftingmonodispersepolymerchainsfromconcavesurfacesoforderedmesoporoussilicas. Macromolecules 2008 , 41 ,8584−8591..

Binder,K.;Milchev,A.Polymerbrushesonflatandcurvedsurfaces:howcomputersimulationscanhelptotesttheoriesandtointerpretexperiments. J. Polym. Sci., Part B: Polym. Phys. 2012 , 50 ,1515−1555..

Xu,D.;Wan,H.X.;Yao,X.R.;Li,J.;Yan,L.T.Molecularsimulationsinmacromolecularscience. Chinese J. Polym. Sci. 2023 , 41 ,1361−1370..

Liang,C.X.;Lu,H.;Huang,B.Y.;Xing,J.Y.;Gu,F.L.;Liu,H.Physicalinsightforgraftingpolymerchainsontothesubstrate via computersimulations:kineticsandproperty. Chinese J. Polym. Sci. 2022 , 40 ,817−833..

Hu,W.B.Computersimulationofpolymers:bridgingthegapbetweentheoryandexperiment. Chinese J. Polym. Sci. 2022 , 40 ,709−710..

Genzer,J.Insilicopolymerization: computersimulationofcontrolledradicalpolymerizationinbulkandonflatsurfaces. Macromolecules 2006 , 39 ,7157−7169..

Liu,H.;Li,M.;Lu,Z.Y.;Zhang,Z.G.;Sun,C.C.Influenceofsurface-initiatedpolymerizationrateandinitiatordensityonthepropertiesofpolymerbrushes. Macromolecules 2009 , 42 ,2863−2872..

Turgman-Cohen,S.;Genzer,J.Computersimulationofcontrolledradicalpolymerization:effectofchainconfinementduetoinitiatorgraftingdensityandsolventqualityin“graftingfrom”method. Macromolecules 2010 , 43 ,9567−9577..

Bain,E.D.;Turgman-Cohen,S.;Genzer,J.Progressincomputersimulationofbulk,confined,andsurface-initiatedpolymerizations. Macromol. Theory Simul. 2013 , 22 ,8−30..

Deng,B.;Palermo,E.F.;Shi,Y.Comparisonofchain-growthpolymerizationinsolutionversusonsurfaceusingreactivecoarse-grainedsimulations. Polymer 2017 , 129 ,105−116..

Polanowski,P.;Hałagan,K.;Pietrasik,J.;Jeszka,J.K.;Matyjaszewski,K.Growthofpolymerbrushesby“graftingfrom” via ATRP-MonteCarlosimulations. Polymer 2017 , 130 ,267−279..

Turgman-Cohen,S.;Genzer,J.Simultaneousbulk-andsurface-initiatedcontrolledradicalpolymerizationfromplanarsubstrates. J. Am. Chem. Soc. 2011 , 133 ,17567−17569..

Turgman-Cohen,S.;Genzer,J.Computersimulationofconcurrentbulk-andsurface-initiatedlivingpolymerization. Macromolecules 2012 , 45 ,2128−2137..

Arraez,F.J.;VanSteenberge,P.H.;D’hooge,D.R.Conformationaldistributionsnearandonthesubstrateduringsurface-initiatedlivingpolymerization:alattice-basedkineticMonteCarloapproach. Macromolecules 2020, 4630−4648..

Arraez,F.J.;VanSteenberge,P.H.;D’hooge,D.R.Thecompetitionofterminationandshieldingtoevaluatethesuccessofsurface-initiatedreversibledeactivationradicalpolymerization. Polymers 2020 , 12 ,1409..

Yan,Y.D.;Xue,Y.H.;Zhao,H.Y.;Liu,H.;Lu,Z.Y.;Gu,F.L.Insightintothepolymerization-inducedself-assembly via arealisticcomputersimulationstrategy. Macromolecules 2019 , 52 ,6169−6180..

Liu,H.;Zhu,Y.L.;Lu,Z.Y.;Müller-Plathe,F.Akineticchaingrowthalgorithmincoarse-grainedsimulations. J. Comput. Chem. 2016 , 37 ,2634−2646..

Berezkin,A.V.;Kudryavtsev,Y.V.Simulationofend-couplingreactionsatapolymer-polymerinterface:themechanismofinterfacialroughnessdevelopment. Macromolecules 2011 , 44 ,112−121..

Akkermans,R.L.C.;Toxvaerd,S.R.;Briels,W.J.Moleculardynamicsofpolymergrowth. J. Chem. Phys. 1998 , 109 ,2929−2940..

deBuyl,P.;Nies,E.Aparallelalgorithmforstep-andchain-growthpolymerizationinmoleculardynamics. J. Chem. Phys. 2015 , 142 ,134102..

Xu,J.;Xue,Y.H.;Cui,F.C.;Liu,H.;Lu,Z.Y.Simultaneouspolymerchaingrowthwiththecoexistenceofbulkandsurfaceinitiators:insightfromcomputersimulations. Phys. Chem. Chem. Phys. 2018 , 20 ,22576−22584..

Lu,W.;Ding,J.DynamicMonteCarlosimulationofpolymerizationofamphiphilicmacromersinaselectivesolventandassociatedchemicalgelation. Macromolecules 2006 , 39 ,7433−7440..

Yang,B.;Liu,S.;Ma,J.;Yang,Y.;Li,J.;Jiang,B.P.;Ji,S.;Shen,X.C.AMonteCarlosimulationofsurface-initiatedpolymerization:heterogeneousreactionenvironment. Macromolecules 2022 , 55 ,1970−1980..

Ma,J.;Li,J.;Yang,B.;Liu,S.;Jiang,B.P.;Ji,S.;Shen,X.C.Asimplestochasticreactionmodelforheterogeneouspolymerizations. Polymers 2022 , 14 ,3269..

Ji,S.;Ding,J.RheologyofpolymerbrushunderoscillatoryshearflowstudiedbynonequilibriumMonteCarlosimulation. J. Chem. Phys. 2005 , 123 ,144904..

Zhang,J.Z.;Peng,X.Y.;Liu,S.;Jiang,B.P.;Ji,S.;Shen,X.C.ThepersistencelengthofsemiflexiblepolymersinlatticeMonteCarlosimulations. Polymers 2019 , 11 ,295..

Martin,J.;Wang,Z.G.Polymerbrushes:scaling,compressionforces,interbrushpenetration,andsolventsizeeffects. J. Phys. Chem. 1995 , 99 ,2833−2844..

Wijmans,C.;Zhulina,E.;Fleer,G.Effectoffreepolymeronthestructureofapolymerbrushandinteractionbetweentwopolymerbrushes. Macromolecules 1994 , 27 ,3238−3248..

Qi,S.;Klushin,L.I.;Skvortsov,A.M.;Schmid,F.Polydispersepolymerbrushes:internalstructure,criticalbehavior,andinteractionwithflow. Macromolecules 2016 , 49 ,9665−9683..

Milner,S.T.;Witten,T.A.;Cates,M.E.Effectsofpolydispersityintheend-graftedpolymerbrush. Macromolecules 1989 , 22 ,853−861..

Murat,M.;Grest,G.S.Structureofagraftedpolymerbrush:amoleculardynamicssimulation. Macromolecules 1989 , 22 ,4054−4059..

Views

223

Downloads

CSCD

Alert me when the article has been cited

Submit

Tools

Publicity Resources

Alkyl Alcohol Chain-length Mediated Steric Hindrance at Support Surface in Heterogeneous α-Diimine Ni Catalysts for Modulating Ethylene Polymerization

Numerical Study of Two Opposing Weak Polyelectrolyte Brushes by the Self-consistent Field Theory

Friction between Strongly Compressed Polymer Brushes

Porous Organic Polymers for Photocatalytic Hydrogen Peroxide Production: Recent Advances and Future Perspectives

On-demand Peelable UV-curable Adhesives with Superior Bonding Strength: Rational Molecular Engineering of Cohesion-adhesion Synergy

Related Author

Chen Zou

Fan Yu

Bin Dai

Ning Liu

Bin-Yuan Liu

Chao-Hui Tong

Bei-Ning Wang

Huan-Da Ding

Related Institution

Hebei Key Laboratory of Functional Polymer, School of Chemical Engineering and Technology, Hebei University of Technology

State Key Laboratory of Precision and Intelligent Chemistry, Department of Polymer Science and Engineering, University of Science and Technology of China

School of Chemistry and Chemical Engineering/State Key Laboratory Incubation Base for Green Processing of Chemical Engineering, Shihezi University

Ningbo Institute of Northwestern Polytechnical University

Department of Physics, Ningbo University

⁰