Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts

Fan Wang; Lu-Kun Feng; Ye-Di Li; Hong-Xia Guo

doi:10.1007/s10118-023-2931-5

Your Location：

Home >

Browse articles >

Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts

RESEARCH ARTICLE | Updated：2023-08-24

- Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts
- Chinese Journal of Polymer Science Vol. 41, Issue 9, Pages: 1392-1409(2023)
- Affiliations：
  
  a.Beijing National Laboratory for Molecular Sciences, Joint Laboratory of Polymer Sciences and Materials, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  b.University of Chinese Academy of Sciences, Beijing 100049, China
- Author bio：
  
  hxguo@iccas.ac.cn
- Funds：
- DOI：10.1007/s10118-023-2931-5
  CLC：
- Received：17 November 2022，
  
  Revised：2022-12-12，
  
  Accepted：16 December 2022，
  
  Online First：07 February 2023，
  
  Published：01 September 2023
- Accepted：
Scan QR Code
Wang, F.; Feng, L. K.; Li, Y. D.; Guo, H. X. Statics, dynamics and linear viscoelasticity from dissipative particle dynamics simulation of entangled linear polymer melts. Chinese J. Polym. Sci. 2023, 41, 1392–1409

Fan Wang, Lu-Kun Feng, Ye-Di Li, et al. Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts[J]. Chinese Journal of Polymer Science, 2023, 41(9): 1392-1409.
Wang, F.; Feng, L. K.; Li, Y. D.; Guo, H. X. Statics, dynamics and linear viscoelasticity from dissipative particle dynamics simulation of entangled linear polymer melts. Chinese J. Polym. Sci. 2023, 41, 1392–1409 DOI： 10.1007/s10118-023-2931-5.

Fan Wang, Lu-Kun Feng, Ye-Di Li, et al. Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts[J]. Chinese Journal of Polymer Science, 2023, 41(9): 1392-1409. DOI： 10.1007/s10118-023-2931-5.

摘要

The mean-square displacement of a monomer in linear entangled dissipative particle dynamics model polymer melts demonstrate a consistent picture of scaling behaviors as predicted in the reptation theory. However

for the center of mass displacement

there is an anomalous sub-diffusive motion at pre-Rouse times for the entanglement strand and the whole chain

indicative of the limitation of the reptation theory.

Abstract

Dissipative particle dynamics (DPD) with bond uncrossability shows a great potential in studying entangled polymers

however relatively little is known of applicability range of entangled DPD model to be use as a model for ideal chains and properly describe the full dynamics of entangled melts. Therefore

we perform a comprehensive study on structure

dynamics and linear viscoelasticity of a typical DPD entangled model system

semiflexible linear polymer melt. These polymers obey Flory’s ideality hypothesis in chain dimensions

but their local structure exhibits nonideal behavior due to weak correlated hole effect. Both monomer motion and viscoelasticity relaxation reproduce the full pictures as predicted by reptation theory. The stronger chain length dependent diffusion coefficient and relaxation time as well as dynamic moduli are in close agreement with predictions of modern tube model that accounts for additional relaxation mechanisms besides chain reptation. However

an anomalous sub-diffusive center of mass motion is observed both before and after the intermediate reptation regime and the cross-correlation between chains is not negligible even these polymers obey stress-optical law

indicating limitations of the reptation theory. Hence semiflexible linear entangled DPD model can correctly describe statics and dynamics of entangled polymer melts.

关键词

Keywords

references

Doi,M.;Edwards,S.F., The theory of polymer dynamics .Oxford:OxfordUniversityPress: 1986 ..

Wittmer,J.P.;Beckrich,P.;Meyer,H.;Cavallo,A.;Johner,A.;Baschnagel,J.Intramolecularlong-rangecorrelationsinpolymermelts:thesegmentalsizedistributionanditsmoments. Phys. Rev. E 2007 , 76 ,011803..

Fritz,D.;Koschke,K.;Harmandaris,V.A.;vanderVegt,N.F.A.;Kremer,K.Multiscalemodelingofsoftmatter:scalingofdynamics. Phys. Chem. Chem. Phys. 2011 , 13 ,10412−10420..

Kremer,K.;Grest,G.S.Dynamicsofentangledlinearpolymermelts:amolecular-dynamicssimulation. J. Chem. Phys. 1990 , 92 ,5057−5086..

Likhtman,A.E.Viscoelasticityandmolecularrheology. Polym. Sci.: A Compr. Ref. Elsevier, 2012 , 1 ,pp.133-179..

Flory,P.J. Statistical mechanics of chain molecules .Wiley,NewYork, 1969 ..

Beckrich,P.;Johner,A.;Semenov,A.N.;Obukhov,S.P.;Benoît,H.;Wittmer,J.P.Intramolecularformfactorindensepolymersystems:systematicdeviationsfromthedebyeformula. Macromolecules 2007 , 40 ,3805−3814..

Auhl,R.;Everaers,R.;Grest,G.S.;Kremer,K.;Plimpton,S.J.Equilibrationoflongchainpolymermeltsincomputersimulations. J. Chem. Phys. 2003 , 119 ,12718−12728..

Yao,P.;Feng,L.K.;Guo,H.X.Combinedmoleculardynamicssimulationandrousemodelanalysisofstaticanddynamicpropertiesofunentangledpolymermeltswithdifferentchainarchitectures. Chinese J. Polym. Sci. 2021 , 39 ,512−524..

Wittmer,J.P.;Beckrich,P.;Johner,A.;Semenov,A.N.;Obukhov,S.P.;Meyer,H.;Baschnagel,J.Whypolymerchainsinameltarenotrandomwalks. Europhys. Lett. 2007 , 77 ,56003..

Wittmer,J.P.;Meyer,H.;Baschnagel,J.;Johner,A.;Obukhov,S.;Mattioni,L.;Muller,M.;Semenov,A.N.Longrangebond-bondcorrelationsindensepolymersolutions. Phys. Rev. Lett. 2004 , 93 ,147801..

Hsu,H.P.;Kremer,K.Staticanddynamicpropertiesoflargepolymermeltsinequilibrium. J. Chem. Phys. 2016 , 144 ,154907..

Jabbari-Farouji,S.Staticanddynamicscalingbehaviorofapolymermeltmodelwithtriple-wellbendingpotential. J. Polym. Sci.; Part B: Polym. Phys. 2018 , 56 ,1376−1392..

Harmandaris,V.A.;Adhikari,N.P.;Vegt,N.F.A.v.d.;Kremer,K.Hierarchicalmodelingofpolystyrene:fromatomistictocoarse-grainedsimulations. Macromolecules 2006 , 39 ,6708−6719..

Svaneborg,C.;Everaers,R.Characteristictimeandlengthscalesinmeltsofkremer-grestbead-springpolymerswithwormlikebendingstiffness. Macromolecules 2020 , 53 ,1917−1941..

deGennes,P.G.Reptationofapolymerchaininthepresenceoffixedobstacles. J. Chem. Phys. 1971 , 55 ,572−579..

Doi,M.;Edwards,S.F.Dynamicsofconcentratedpolymersystems.Part1.—Brownianmotionintheequilibriumstate. J. Chem. Soc. Faraday Trans. 2 1978 , 74 ,1789−1801..

Doi,M.;Edwards,S.F.Dynamicsofconcentratedpolymersystems.Part2.—Molecularmotionunderflow. J. Chem. Soc. Faraday Trans. 2 1978 , 74 ,1802−1817..

Doi,M.;Edwards,S.F.Dynamicsofconcentratedpolymersystems.Part3.—Theconstitutiveequation. J. Chem. Soc. Faraday Trans. 2 1978 , 74 ,1818−1832..

Doi,M.;Edwards,S.F.Dynamicsofconcentratedpolymersystems.Part4.—Rheologicalproperties. J. Chem. Soc. Faraday Trans. 2 1979 , 75 ,38−54..

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

Wang,Z.;Likhtman,A.E.;Larson,R.G.Segmentaldynamicsinentangledlinearpolymermelts. Macromolecules 2012 , 45 ,3557−3570..

Hall,K.W.;Sirk,T.W.;Klein,M.L.;Shinoda,W.Acoarse-grainmodelforentangledpolyethylenemeltsandpolyethylenecrystallization. J. Chem. Phys. 2019 , 150 ,244901..

Salerno,K.M.;Agrawal,A.;Perahia,D.;Grest,G.S.Resolvingdynamicpropertiesofpolymersthroughcoarse-grainedcomputationalstudies. Phys. Rev. Lett. 2016 , 116 ,058302..

Peters,B.L.;Salerno,K.M.;Ge,T.;Perahia,D.;Grest,G.S.Viscoelasticresponseofdispersedentangledpolymermelts. Macromolecules 2020 , 53 ,8400−8405..

Lodge,T.P.Reconciliationofthemolecularweightdependenceofdiffusionandviscosityinentangledpolymers. Phys. Rev. Lett. 1999 , 83 ,3218−3221..

Watanabe,H.Viscoelasticityanddynamicsofentangledpolymers. Prog. Polym. Sci. 1999 , 24 ,1253−1403..

McLeish,T.C.B.Tubetheoryofentangledpolymerdynamics. Adv. Phys. 2002 , 51 ,1379−1527..

Feng,L.;Gao,P.;Guo,H.Retardationonblendingintheentangledbinaryblendsoflinearpolyethylene:amoleculardynamicssimulationstudy. Macromolecules 2019 , 52 ,3404−3416..

Milner,S.T.;McLeish,T.C.B.Reptationandcontour-lengthfluctuationsinmeltsoflinearpolymers. Phys. Rev. Lett. 1998 , 81 ,725−728..

M.Doi,Explanationforthe3.4-powerlawforviscosityofpolymericliquidsonthebasisofthetubemodel. J. Polym. Sci. Part B: Polym. Phys. 1983, 21 ,667-684..

Likhtman,A.E.;McLeish,T.C.B.Quantitativetheoryforlineardynamicsoflinearentangledpolymers. Macromolecules 2002 , 35 ,6332−6343..

Rubinstein,M.;Colby,R.H.Self-consistenttheoryofpolydisperseentangledpolymers:linearviscoelasticityofbinaryblends. J. Chem. Phys. 1988 , 89 ,5291−5306..

Viovy,J.L.;Rubinstein,M.;Colby,R.H.Constraintreleaseinpolymermelts:tubereorganizationversustubedilation. Macromolecules 1991 , 24 ,3587−3596..

Ylitalo,C.M.;Kornfield,J.A.;Fuller,G.G.;Pearson,D.S.Molecularweightdependenceofcomponentdynamicsinbidispersemeltrheology. Macromolecules 1991 , 24 ,749−758..

Graf,R.;Heuer,A.;Spiess,H.W.Chain-ordereffectsinpolymermeltsprobedby 1 Hdouble-quantumNMRspectroscopy. Phys. Rev. Lett. 1998 , 80 ,5738−5741..

Cao,J.;Likhtman,A.E.Time-dependentorientationcouplinginequilibriumpolymermelts. Phys. Rev. Lett. 2010 , 104 ,207801..

Likhtman,A.E.;Sukumaran,S.K.;Ramirez,J.Linearviscoelasticityfrommoleculardynamicssimulationofentangledpolymers. Macromolecules 2007 , 40 ,6748−6757..

Masubuchi,Y.;Pandey,A.;Amamoto,Y.;Uneyama,T.Orientationalcrosscorrelationsbetweenentangledbranchpolymersinprimitivechainnetworksimulations. J. Chem. Phys. 2017 , 147 ,184903..

Chappa,V.C.;Morse,D.C.;Zippelius,A.;Muller,M.Translationallyinvariantslip-springmodelforentangledpolymerdynamics. Phys. Rev. Lett. 2012 , 109 ,148302..

Sgouros,A.P.;Megariotis,G.;Theodorou,D.N.Slip-springmodelforthelinearandnonlinearviscoelasticpropertiesofmoltenpolyethylenederivedfromatomisticsimulations. Macromolecules 2017 , 50 ,4524−4541..

Masubuchi,Y.;Uneyama,T.Comparisonamongmulti-chainmodelsforentangledpolymerdynamics. Soft Matter 2018 , 14 ,5986−5994..

Behbahani,A.F.;Schneider,L.;Rissanou,A.;Chazirakis,A.;Bačová,P.;Jana,P.K.;Li,W.;Doxastakis,M.;Polińska,P.;Burkhart,C.;Müller,M.;Harmandaris,V.A.Dynamicsandrheologyofpolymermelts via hierarchicalatomistic,coarse-grained,andslip-springsimulations. Macromolecules 2021 , 54 ,2740−2762..

Nikunen,P.;Vattulainen,I.;Karttunen,M.Reptationaldynamicsindissipativeparticledynamicssimulationsofpolymermelts. Phys. Rev. E 2007 , 75 ,036713..

Kumar,S.;Larson,R.G.Browniandynamicssimulationsofflexiblepolymerswithspring–springrepulsions. J. Chem. Phys. 2001 , 114 ,6937−6941..

Padding,J.T.;Briels,W.J.Uncrossabilityconstraintsinmesoscopicpolymermeltsimulations:Non-RousebehaviorofC 120 H 242 . J. Chem. Phys. 2001 , 115 ,2846−2859..

Ouyang,Y.;Hao,L.;Ma,Y.;Guo,H.Dissipativeparticledynamicsthermostat:anovelthermostatformoleculardynamicssimulationofliquidcrystalswithGay-Bernepotential. Sci. China Chem. 2014 , 58 ,694−707..

Ruan,Y.;Lu,Y.;An,L.;Wang,Z.G.Nonlinearrheologicalbehaviorsinpolymermeltsafterstepshear. Macromolecules 2019 , 52 ,4103−4110..

Ruan,Y.;Lu,Y.;An,L.;Wang,Z.G.Shearbandinginentangledpolymers:stressplateau,bandinglocation,andleverrule. ACS Macro Lett. 2021 , 10 ,1517−1523..

Mohagheghi,M.;Khomami,B.Molecularprocessesleadingtoshearbandinginwellentangledpolymericmelts. ACS Macro Lett. 2015 , 4 ,684−688..

Mohagheghi,M.;Khomami,B.Elucidatingtheflow-microstructurecouplingintheentangledpolymermelts.PartI:singlechaindynamicsinshearflow. J. Rheol. 2016 , 60 ,849−859..

Mohagheghi,M.;Khomami,B.Elucidatingtheflow-microstructurecouplinginentangledpolymermelts.PartII:molecularmechanismofshearbanding. J. Rheol. 2016 , 60 ,861−872..

Mohagheghi,M.;Khomami,B.Molecularlybasedcriteriaforshearbandingintransientflowofentangledpolymericfluids. Phys. Rev. E 2016 , 93 ,062606..

Hoogerbrugge,P.J.;Koelman,J.M.V.A.Simulatingmicroscopichydrodynamicphenomenawithdissipativeparticledynamics. EPL 1992 , 19 ,155−160..

Español,P.;Warren,P.Statisticalmechanicsofdissipativeparticledynamics. EPL 1995 , 30 ,191−196..

Groot,R.D.;Madden,T.J.Dynamicsimulationofdiblockcopolymermicrophaseseparation. J. Chem. Phys. 1998 , 108 ,8713−8724..

Guskova,O.A.;Seidel,C.Mesoscopicsimulationsofmorphologicaltransitionsofstimuli-responsivediblockcopolymerbrushes. Macromolecules 2011 , 44 ,671−682..

Xu,D.;Shi,R.;Sun,Z.Y.;Lu,Z.Y.Mechanismofperiodicfielddrivenself-assemblyprocess. J. Chem. Phys. 2021 , 154 ,144904..

Guo,F.;Li,K.;Wu,J.;Wang,Y.;Zhang,L.Slidingdynamicsofringchainonaknottedpolymerinrotaxane. Polymer 2021 , 235 ,124226..

Bai,Z.;Guo,H.Interfacialpropertiesandphasetransitionsinternarysymmetrichomopolymer-copolymerblends:adissipativeparticledynamicsstudy. Polymer 2013 , 54 ,2146−2157..

Zhang,Z.M.;Guo,H.X.Acomputersimulationstudyoftheanchoringtransitionsdrivenbyrod–coilamphiphilesataqueous-liquidcrystalinterfaces. Soft Matter 2012 , 8 ,5168−5174..

Sumer,Z.;Striolo,A.Manipulatingmolecularorderinnematicliquidcrystalcapillarybridges via surfactantadsorption:guidingprinciplesfromdissipativeparticledynamicssimulations. Phys. Chem. Chem. Phys. 2018 , 20 ,30514−30524..

Liu,Y.;Widmer-Cooper,A.Adissipativeparticledynamicsmodelforstudyingdynamicphenomenaincolloidalrodsuspensions. J. Chem. Phys. 2021 , 154 ,104120..

Zhou,Y.;Huang,M.;Lu,T.;Guo,H.Nanorodswithdifferentsurfacepropertiesindirectingthecompatibilizationbehaviorandthemorphologicaltransitionofimmisciblepolymerblendsinbothshearandshear-freeconditions. Macromolecules 2018 , 51 ,3135−3148..

Huang,M.;Guo,H.TheintriguingorderingandcompatibilizingperformanceofJanusnanoparticleswithvariousshapesanddifferentdividingsurfacedesignsinimmisciblepolymerblends. Soft Matter 2013 , 9 ,7356−7368..

Chang,H.Y.;Lin,Y.L.;Sheng,Y.J.;Tsao,H.K.Structuralcharacteristicsandfusionpathwaysofonion-likemultilayeredpolymersomeformedbyamphiphiliccomb-likegraftcopolymers. Macromolecules 2013 , 46 ,5644−5656..

Wu,S.;Guo,H.Simulationstudyofprotein-mediatedvesiclefusion. J. Phys. Chem. 2009 , 113 ,589−591..

Goujon,F.;Malfreyt,P.;Tildesley,D.J.Mesoscopicsimulationofentanglementsusingdissipativeparticledynamics:applicationtopolymerbrushes. J. Chem. Phys. 2008 , 129 ,034902..

Plimpton,S.Fastparallelalgorithmsforshort-rangemoleculardynamics. J. Comput. Phys. 1995 , 117 ,1−19..

Shanbhag,S.;Kröger,M.Primitivepathnetworksgeneratedbyannealingandgeometricalmethods:insightsintodifferences. Macromolecules 2007 , 40 ,2897−2903..

Karayiannis,N.;Kroger,M.Combinedmolecularalgorithmsforthegeneration,equilibrationandtopologicalanalysisofentangledpolymers:methodologyandperformance. Int. J. Mol. Sci. 2009 , 10 ,5054−89..

Hoy,R.S.;Foteinopoulou,K.;Kroger,M.Topologicalanalysisofpolymericmelts:chain-lengtheffectsandfast-convergingestimatorsforentanglementlength. Phys. Rev. E 2009 , 80 ,031803..

Fujita,H.;Norisuye,T.Sometopicsconcerningtheradiusofgyrationoflinearpolymermoleculesinsolution. J. Chem. Phys. 1970 , 52 ,1115−1120..

Lhuillier,D.AsimplemodelforpolymericfractalsinagoodsolventandanimprovedversionoftheFloryapproximation. J. Phys. France 1988 , 49 ,705−710..

León,S.;vanderVegt,N.;DelleSite,L.;Kremer,K.BisphenolApolycarbonate: entanglementanalysisfromCoarse-grainedMDsimulations. Macromolecules 2005 , 38 ,8078−8092..

Semenov,A.N.;Obukhov,S.P.Fluctuation-inducedlong-rangeinteractionsinpolymersystems. J. Phys.: Condens. Matter 2005 , 17 ,S1747−S1775..

Obukhov,S.P.;Semenov,A.N.Long-rangeinteractionsinpolymermelts:theanti-Casimireffect. Phys. Rev. Lett. 2005 , 95 ,038305..

Hsu,H.P.LatticeMonteCarlosimulationsofpolymermelts. J. Chem. Phys. 2014 , 141 ,234901..

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

Smith,G.D.;Paul,W.;Monkenbusch,M.;Richter,D.Acomparisonofneutronscatteringstudiesandcomputersimulationsofpolymermelts. Chem. Phys. 2000 , 261 ,61−74..

Paul,W.;Smith,G.D.Structureanddynamicsofamorphouspolymers:computersimulationscomparedtoexperimentandtheory. Rep. Prog. Phys. 2004 , 67 ,1117−1185..

Farago,J.;Meyer,H.;Semenov,A.N.Anomalousdiffusionofapolymerchaininanunentangledmelt. Phys. Rev. Lett. 2011 , 107 ,178301..

Farago,J.;Semenov,A.N.;Meyer,H.;Wittmer,J.P.;Johner,A.;Baschnagel,J.Mode-couplingapproachtopolymerdiffusioninanunentangledmelt.I.Theeffectofdensityfluctuations. Phys. Rev. E 2012 , 85 ,051806..

Farago,J.;Meyer,H.;Baschnagel,J.;Semenov,A.N.Mode-couplingapproachtopolymerdiffusioninanunentangledmelt.II.Theeffectofviscoelastichydrodynamicinteractions. Phys. Rev. E 2012 , 85 ,051807..

Farago,J.;Meyer,H.;Baschnagel,J.;Semenov,A.N.Hydrodynamicandviscoelasticeffectsinpolymerdiffusion. J. Phys.: Cond. Matter 2012 , 24 ,284105..

Soddemann,T.;Dunweg,B.;Kremer,K.Dissipativeparticledynamics:ausefulthermostatforequilibriumandnonequilibriummoleculardynamicssimulations. Phys. Rev. E 2003 , 68 ,046702..

Harmandaris,V.A.;Mavrantzas,V.G.;Theodorou,D.N.;Kröger,M.;Ramírez,J.;Öttinger,H.C.;Vlassopoulos,D.Crossoverfromtherousetotheentangledpolymermeltregime:signalsfromlong,detailedatomisticmoleculardynamicssimulations,supportedbyrheologicalexperiments. Macromolecules 2003 , 36 ,1376−1387..

Tsolou,G.;Mavrantzas,V.G.;Theodorou,D.N.Detailedatomisticmoleculardynamicssimulationof cis -1,4-poly(butadiene). Macromolecules 2005 , 38 ,1478−1492..

Yu,W.;Li,R.;Zhou,C.Rheologyandphaseseparationofpolymerblendswithweakdynamicasymmetry. Polymer 2011 , 52 ,2693−2700..

Watanabe,H.;Chen,Q.;Kawasaki,Y.;Matsumiya,Y.;Inoue,T.;Urakawa,O.Entanglementdynamicsinmisciblepolyisoprene/poly( p - tert -butylstyrene)blends. Macromolecules 2011 , 44 ,1570−1584..

Liu,C.Y.;Keunings,R.;Bailly,C.Dodeviationsfromreptationscalingofentangledpolymermeltsresultfromsingle-ormany-chaineffects. Phys. Rev. Lett. 2006 , 97 ,246001..

Wang,S.Q.Chaindynamicsinentangledpolymers:diffusionversusrheologyandtheircomparison. J. Polym. Sci., Part B: Polym. Phys. 2003 , 41 ,1589−1604..

YohjiK.;W.H.;TakashiU.AnoteforKohlrausch-Williams-Wattsrelaxationfunction. Nihon Reoroji Gakk. 2011 , 39 ,127−131..

Wu,Z.;Milano,G.;Muller-Plathe,F.Combinationofhybridparticle-fieldmoleculardynamicsandslip-springsfortheefficientsimulationofCoarse-grainedpolymermodels:staticanddynamicpropertiesofpolystyrenemelts. J. Chem. Theory Comput. 2021 , 17 ,474−487..

Colby,R.H.;Fetters,L.J.;Graessley,W.W.Meltviscosity-molecularweightrelationshipforlinearpolymers. Macromolecules 1987 , 20 ,2226−2237..

Doi,M.Molecularrheologyofconcentratedpolymersystems.I. J. Polym. Sci. Polym. Phys. Ed. 1980 , 18 ,1005−1020..

Maurel,G.;Schnell,B.;Goujon,F.;Couty,M.;Malfreyt,P.Multiscalemodelingapproachtowardthepredictionofviscoelasticpropertiesofpolymers. J. Chem. Theory Comput. 2012 , 8 ,4570−4579..

Boudara,V.A.H.;Read,D.J.;Ramírez,J.Reptaterheologysoftware:toolkitfortheanalysisoftheoriesandexperiments. J. Rheol. 2020 , 64 ,709−722..

Li,W.;Jana,P.K.;Behbahani,A.F.;Kritikos,G.;Schneider,L.;Polińska,P.;Burkhart,C.;Harmandaris,V.A.;Müller,M.;Doxastakis,M.Dynamicsoflongentangledpolyisoprenemelts via multiscalemodeling. Macromolecules 2021 , 54 ,8693−8713..

Schneider,J.;Fleck,F.;Karimi-Varzaneh,H.A.;Müller-Plathe,F.Simulationofelastomersbyslip-springdissipativeparticledynamics. Macromolecules 2021 , 54 ,5155−5166..

Ramirez,J.;Sukumaran,S.K.;Likhtman,A.E.Significanceofcrosscorrelationsinthestressrelaxationofpolymermelts. J. Chem. Phys. 2007 , 126 ,244904..

Masubuchi,Y.;Sukumaran,S.K.Cross-correlationcontributionstoorientationalrelaxationsinprimitivechainnetworksimulations. Nihon Reoroji Gakk. 2013 , 41 ,1−6..

Masubuchi,Y.;Amamoto,Y.Effectofosmoticforceonorientationalcross-correlationinprimitivechainnetworksimulation. Nihon Reoroji Gakk. 2016 , 44 ,219−222..

Views

577

Downloads

CSCD

Alert me when the article has been cited

Submit

Tools

Publicity Resources

Evolutionary Characteristics of Linear Free-radical Polymerization Behavior under Gradient Condition

Morphology Inversion Induced by Stimuli-responsive Blocks in the AB/BC Block Copolymer Assemblies in Solution

Conformation and Dynamics of a Long Active Polymer Chain Confined in a Circular Cavity

Insight into the Solution Self-Assembly of Amphiphilic Asymmetric Brush Copolymers via Computer Simulations

Sequence-encoded Conformation Pathways in Viscoelastic Microphase Separation of Multiblock Copolymers

Related Author

Hui Li

Bing-Bing Pan

Yi-Yi Zhang

Wen Li

Zi-Jian Xue

Zhen-Bin Chen

Hong Liu

Zi-Xuan Zhang

Related Institution

Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Environment, South China Normal University

School of Material Science and Engineering, LanZhou University of Technology

State Key Laboratory of Enhanced Oil and Gas Recovery

PetroChina Research Institute of Petroleum Exploration & Development

Department of Polymer Science and Engineering, State Key Laboratory of Coordination Chemistry, Key Laboratory of High Performance Polymer Materials and Technology of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University

⁰