Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled <italic style="font-style: italic">Cis</italic>-1, 4-polybutadiene Nanocomposites

Yang-Yang Gao; Feng-Yan Hu; Jun Liu; Zhao Wang

doi:10.1007/s10118-018-2015-0

Your Location：

Home >

Browse articles >

Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites

PAPERS | Updated：2021-02-18

- Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites
- Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites
- Chinese Journal of Polymer Science 2018年36卷第1期页码：119-128
- Affiliations：
  
  a.Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, Beijing 100029, China
  b.Beijing Engineering Research Center of Advanced Elastomers, Beijing University of Chemical Technology, Beijing 100029, China
  c.Engineering Research Center of Elastomer Materials on Energy Conservation and Resources, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China
- Author bio：
  
  E-mail lj200321039@163.com (J.L.)
  E-mail wangzhaoqd@163.com (Z.W.)
- Funds：
- DOI：10.1007/s10118-018-2015-0
  中图分类号：
- 收稿：2017-07-05，
  
  录用：2017-7-18，
  
  网络首发：2017-10-08，
  
  纸质出版：2018-01-05
- Accepted：
Scan QR Code
Yang-Yang Gao, Feng-Yan Hu, Jun Liu, 等. Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites[J]. Chinese Journal of Polymer Science, 2018,36(1):119-128. DOI: 10.1007/s10118-018-2015-0.

Yang-Yang Gao, Feng-Yan Hu, Jun Liu, et al. Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites[J]. Chinese Journal of Polymer Science, 2018, 36(1): 119-128. DOI: 10.1007/s10118-018-2015-0.
Yang-Yang Gao, Feng-Yan Hu, Jun Liu, 等. Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites[J]. Chinese Journal of Polymer Science, 2018,36(1):119-128. DOI: 10.1007/s10118-018-2015-0. DOI：

Yang-Yang Gao, Feng-Yan Hu, Jun Liu, et al. Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites[J]. Chinese Journal of Polymer Science, 2018, 36(1): 119-128. DOI: 10.1007/s10118-018-2015-0. DOI：

摘要

Abstract

In this work

the effect of the fullerene (C

) weight fraction and PB-C

interaction on the glass transition temperature (

) of polymer chains has been systemically investigated by adopting the united atom model of

cis

-1

4-poly(butadiene) (

cis

-PB). Various chain dynamics properties

such as atom translational mobility

bond/segment reorientation dynamics

torsional dynamics

conformational transition rate and dynamic heterogeneity of the

cis

-PB chains

are analyzed in detail. It is found that

could be affected by the C

weight fraction due to its inhibition effect on the mobility of the

cis

-PB chains. However

is different

which depends on different dynamics scales. Among the chain dynamics properties

is the lowest from atom translational mobility

while it is the highest from the dynamic heterogeneity. In addition

can be more clearly distinguished from the dynamic heterogeneity; however

the conformational transition rate seems to be not very sensitive to the C

weight fraction compared with others. For pure

cis

-PB chains

and the activation energy in this work can be compared with those of other polymers. In addition

the temperature dependence of the dynamic properties has different Arrhenius behaviors above and below

. The activation energy below

is lower than that above

. This work can help to understand the effect of the C

on the dynamic properties and glass transition temperature of the

cis

-PB chains from different scales.

关键词

Keywords

references

Nielsen, L. E. ; Landel, R. F. ; Marcel Dekker edn., "Mechanical properties of polymers and composites", Marcel Dekker Inc., New York, 1994, p. 377.

G. Biroli , J. P. Garrahan . Perspective:The glass transition . J. Chem. Phys. , 2013 . 138 ( 12 ): DOI: 10.1063/1.4795539 http://doi.org/10.1063/1.4795539 .

G. Adam , J. H. Gibbs . On the temperature dependence of cooperative relaxation properties in glass-forming liquids . J. Chem. Phys. , 1965 . 43 ( 1 ): 139 - 146 . DOI: 10.1063/1.1696442 http://doi.org/10.1063/1.1696442 .

P. G. Debenedetti , F. H. Stillinger . Supercooled liquids and the glass transition . Nature , 2001 . 410 ( 6825 ): 259 - 267 . DOI: 10.1038/35065704 http://doi.org/10.1038/35065704 .

M. D. Ediger , J. A. Forrest . Dynamics near free surfaces and the glass transition in thin polymer films:a view to the future . Macromolecules , 2014 . 47 ( 2 ): 471 - 478 . DOI: 10.1021/ma4017696 http://doi.org/10.1021/ma4017696 .

R. Inoue , K. Kawashima , K. Matsui , T. Kanaya , K. Nishida , G. Matsuba , M. Hino . Distributions of glass-transition temperature and thermal expansivity in multilayered polystyrene thin films studied by neutron reflectivity . Phys. Rev. E , 2011 . 83 ( 2 ): DOI: 10.1103/PhysRevE.83.021801 http://doi.org/10.1103/PhysRevE.83.021801 .

M. Y. Efremov , E. A. Olson , M. Zhang , Z. Zhang , L. H. Allen . Glass transition in ultrathin polymer films:calorimetric study . Phys. Rev. Lett. , 2003 . 91 ( 8 ): DOI: 10.1103/PhysRevLett.91.085703 http://doi.org/10.1103/PhysRevLett.91.085703 .

S. Corezzi , D. Fioretto , P. Rolla . Bond-controlled configurational entropy reduction in chemical vitrification . Nature , 2002 . 420 ( 6916 ): 653 - 656 . DOI: 10.1038/nature01261 http://doi.org/10.1038/nature01261 .

C. A. Angell , K. L. Ngai , G. B. McKenna , P. F. McMillan , S. W. Martin . Relaxation in glassforming liquids and amorphous solids . J. Appl. Phys. , 2000 . 88 ( 6 ): 3113 - 3157 . DOI: 10.1063/1.1286035 http://doi.org/10.1063/1.1286035 .

S. Askar , L. Li , J. M. Torkelson . Polystyrene-grafted silica nanoparticles:investigating the molecular weight dependence of glass transition and fragility behavior . Macromolecules , 2017 . 50 ( 4 ): 1589 - 1598 . DOI: 10.1021/acs.macromol.7b00079 http://doi.org/10.1021/acs.macromol.7b00079 .

H. Oh , P. F. Green . Polymer chain dynamics and glass transition in athermal polymer/nanoparticle mixtures . Nat. Mater. , 2009 . 8 ( 2 ): 139 - 143 . DOI: 10.1038/nmat2354 http://doi.org/10.1038/nmat2354 .

B. Natarajan , Y. Li , H. Deng , L. C. Brinson , L. S. Schadler . Effect of interfacial energetics on dispersion and glass transition temperature in polymer nanocomposites . Macromolecules , 2013 . 46 ( 7 ): 2833 - 2841 . DOI: 10.1021/ma302281b http://doi.org/10.1021/ma302281b .

T. L. Chantawansri , I. C. Yeh , A. J. Hsieh . Investigating the glass transition temperature at the atom-level in select model polyamides:a molecular dynamics study . Polymer , 2015 . 81 50 - 61 . DOI: 10.1016/j.polymer.2015.09.069 http://doi.org/10.1016/j.polymer.2015.09.069 .

A. Shavit , R. A. Riggleman . Influence of backbone rigidity on nanoscale confinement effects in model glass-forming polymers . Macromolecules , 2013 . 46 ( 12 ): 5044 - 5052 . DOI: 10.1021/ma400210w http://doi.org/10.1021/ma400210w .

F. Khabaz , R. Khare . Glass transition and molecular mobility in styrene-butadiene rubber modified asphalt . J. Phys. Chem. B , 2015 . 119 ( 44 ): 14261 - 14269 . DOI: 10.1021/acs.jpcb.5b06191 http://doi.org/10.1021/acs.jpcb.5b06191 .

A. Soldera , N. Metatla . Glass transition of polymers:atomistic simulation versus experiments . Phys. Rev. E , 2006 . 74 ( 6 ): DOI: 10.1103/PhysRevE.74.061803 http://doi.org/10.1103/PhysRevE.74.061803 .

V. A. Harmandaris , G. Floudas , K. Kremer . Temperature and pressure dependence of polystyrene dynamics through molecular dynamics simulations and experiments . Macromolecules , 2011 . 44 ( 2 ): 393 - 402 . DOI: 10.1021/ma102179b http://doi.org/10.1021/ma102179b .

R. Wu , X. Zhang , Q. Ji , B. Kong , X. Yang . Conformational transition behavior of amorphous polyethylene across the glass transition temperature . J. Phys. Chem. B , 2009 . 113 ( 27 ): 9077 - 9083 . DOI: 10.1021/jp8110919 http://doi.org/10.1021/jp8110919 .

J. Zhang , Y. Liang , J. Yan , J. Lou . Study of the molecular weight dependence of glass transition temperature for amorphous poly(L-lactide) by molecular dynamics simulation . Polymer , 2007 . 48 ( 16 ): 4900 - 4905 . DOI: 10.1016/j.polymer.2007.06.030 http://doi.org/10.1016/j.polymer.2007.06.030 .

S. Li , S. Xie , Y. Li , H. Qian , Z. Lu . Influence of molecular-weight polydispersity on the glass transition of polymers . Phys. Rev. E , 2016 . 93 ( 1 ): DOI: 10.1103/PhysRevE.93.012613 http://doi.org/10.1103/PhysRevE.93.012613 .

X. Yu , R.; Yang X. Wu . Molecular dynamics study on glass transitions in atactic-polypropylene bulk and freestanding thin films . J. Phys. Chem. B , 2010 . 114 ( 15 ): 4955 - 4963 . DOI: 10.1021/jp910245k http://doi.org/10.1021/jp910245k .

S. Kim , J. M. Torkelson . Distribution of glass transition temperatures in free-standing, nanoconfined polystyrene films:a test of de Gennes' sliding motion mechanism . Macromolecules , 2011 . 44 ( 11 ): 4546 - 4553 . DOI: 10.1021/ma200617j http://doi.org/10.1021/ma200617j .

Z. Fakhraai , J. A. Forrest . Probing slow dynamics in supported thin polymer films . Phys. Rev. Lett. , 2005 . 95 ( 2 ): DOI: 10.1103/PhysRevLett.95.025701 http://doi.org/10.1103/PhysRevLett.95.025701 .

R. P. White , C. C. Price , J. E. G. Lipson . Effect of interfaces on the glass transition of supported and freestanding polymer thin films . Macromolecules , 2015 . 48 ( 12 ): 4132 - 4141 . DOI: 10.1021/acs.macromol.5b00510 http://doi.org/10.1021/acs.macromol.5b00510 .

D. S. Fryer , R. D. Peters , E. J. Kim , J. E. Tomaszewski , J. J. de Pablo , P. F. Nealey , C. C. White , W. L. Wu . Dependence of the glass transition temperature of polymer films on interfacial energy and thickness . Macromolecules , 2001 . 34 ( 16 ): 5627 - 5634 . DOI: 10.1021/ma001932q http://doi.org/10.1021/ma001932q .

J. A. Forrest , K. Dalnoki-Veress , J. R. Dutcher . Interface and chain confinement effects on the glass transition temperature of thin polymer films . Phys. Rev. E , 1997 . 56 ( 5 ): 5705 - 5716 . DOI: 10.1103/PhysRevE.56.5705 http://doi.org/10.1103/PhysRevE.56.5705 .

S. Xie , H. Qian , Z. Lu . Hard and soft confinement effects on the glass transition of polymers confined to nanopores . Polymer , 2015 . 56 545 - 552 . DOI: 10.1016/j.polymer.2014.11.049 http://doi.org/10.1016/j.polymer.2014.11.049 .

Z. Wang , J. Liu , S. Wu , W. Wang , L. Zhang . Novel percolation phenomena and mechanism of strengthening elastomers by nanofillers . Phys. Chem. Chem. Phys. , 2010 . 12 ( 12 ): 3014 - 3030 . DOI: 10.1039/b919789c http://doi.org/10.1039/b919789c .

A. C. Balazs , T. Emrick , T. P. Russell . Nanoparticle polymer composites:where two small worlds meet . Science , 2006 . 314 ( 5802 ): 1107 - 1110 . DOI: 10.1126/science.1130557 http://doi.org/10.1126/science.1130557 .

Y. Gao , F. Müller-Plathe . Increasing the thermal conductivity of graphene-polyamide-6, 6 nanocomposites by surface-grafted polymer chains:calculation with molecular dynamics and effective-medium approximation . J. Phys. Chem. B , 2016 . 120 ( 7 ): 1336 - 1346 . DOI: 10.1021/acs.jpcb.5b08398 http://doi.org/10.1021/acs.jpcb.5b08398 .

Y. Gao , D. Cao , Y. Wu , J. Liu , L. Zhang . Controlling the conductive network formation of polymer nanocomposites filled with nanorods through the electric field . Polymer , 2016 . 101 395 - 405 . DOI: 10.1016/j.polymer.2016.08.103 http://doi.org/10.1016/j.polymer.2016.08.103 .

Y. Gao , Y. Wu , J. Liu , L. Zhang . Controlling the electrical conductive network formation of polymer nanocomposites via polymer functionalization . Soft Matter , 2016 . 12 ( 48 ): 9738 - 9748 . DOI: 10.1039/C6SM02201D http://doi.org/10.1039/C6SM02201D .

Y. Gao , J. Liu , J. Shen , L. Zhang , Z. Guo , D. Cao . Uniaxial deformation of nanorod filled polymer nanocomposites:a coarse-grained molecular dynamics simulation . Phys. Chem. Chem. Phys. , 2014 . 16 ( 30 ): 16039 - 16048 . DOI: 10.1039/C4CP01555J http://doi.org/10.1039/C4CP01555J .

S. Cheng , S. Xie , J. M. Y. Carrillo , B. Carroll , H. Martin , P. F. Cao , M. D. Dadmun , B. G. Sumpter , V. N. Novikov , K. S. Schweizer , A. P. Sokolov . Big effect of small nanoparticles:a shift in paradigm for polymer nanocomposites . ACS Nano , 2017 . 11 ( 1 ): 752 - 759 . DOI: 10.1021/acsnano.6b07172 http://doi.org/10.1021/acsnano.6b07172 .

Z. Wang , Q. Lv , S. Chen , C. Li , S. Sun , S. Hu . Effect of interfacial bonding on interphase properties in SiO 2 /epoxy nanocomposite:a molecular dynamics simulation study . ACS Appl. Mater. Interfaces , 2016 . 8 ( 11 ): 7499 - 7508 . DOI: 10.1021/acsami.5b11810 http://doi.org/10.1021/acsami.5b11810 .

F. W. Starr , J. F. Douglas , D. Meng , S. K. Kumar . Bound layers "cloak" nanoparticles in strongly interacting polymer nanocomposites . ACS Nano , 2016 . 10 ( 12 ): 10960 - 10965 . DOI: 10.1021/acsnano.6b05683 http://doi.org/10.1021/acsnano.6b05683 .

K. S. Khare , F. Khabaz , R. Khare . Effect of carbon nanotube functionalization on mechanical and thermal properties of cross-linked epoxy-carbon nanotube nanocomposites:role of strengthening the interfacial interactions . ACS Appl. Mater. Interfaces , 2014 . 6 ( 9 ): 6098 - 6110 . DOI: 10.1021/am405317x http://doi.org/10.1021/am405317x .

K. S. Khare , R. Khare . Effect of carbon nanotube dispersion on glass transition in cross-linked epoxy-carbon nanotube nanocomposites:role of interfacial interactions . J. Phys. Chem. B , 2013 . 117 ( 24 ): 7444 - 7454 . DOI: 10.1021/jp401614p http://doi.org/10.1021/jp401614p .

G. D. Smith , D. Bedrov , O. Borodin . Structural Relaxation and dynamic heterogeneity in a polymer melt at attractive surfaces . Phys. Rev. Lett. , 2003 . 90 ( 22 ): DOI: 10.1103/PhysRevLett.90.226103 http://doi.org/10.1103/PhysRevLett.90.226103 .

J. A. Torres , P. F. Nealey , J. J. de Pablo . Molecular simulation of ultrathin polymeric films near the glass transition . Phys. Rev. Lett. , 2000 . 85 ( 15 ): 3221 - 3224 . DOI: 10.1103/PhysRevLett.85.3221 http://doi.org/10.1103/PhysRevLett.85.3221 .

Y. Gao , J. Liu , L. Zhang , D. Cao . Existence of a glassy layer in the polymer-nanosheet interface:evidence from molecular dynamics . Macromol. Theor. Simul. , 2014 . 23 ( 1 ): 36 - 48 . DOI: 10.1002/mats.v23.1 http://doi.org/10.1002/mats.v23.1 .

K. Karatasos , G. Kritikos . Characterization of a graphene oxide/poly(acrylic acid) nanocomposite by means of molecular dynamics simulations . RSC Adv. , 2016 . 6 ( 111 ): 109267 - 109277 . DOI: 10.1039/C6RA22951D http://doi.org/10.1039/C6RA22951D .

B. A. Pazmino Betancourt , J. F. Douglas , F. W. Starr . Fragility and cooperative motion in a glass-forming polymer-nanoparticle composite . Soft Matter , 2013 . 9 ( 1 ): 241 - 254 . DOI: 10.1039/C2SM26800K http://doi.org/10.1039/C2SM26800K .

Y. Chai , T. Salez , J. D. McGraw , M. Benzaquen , K. Dalnoki-Veress , E. Raphaël , J. A. Forrest . A direct quantitative measure of surface mobility in a glassy polymer . Science , 2014 . 343 ( 6174 ): 994 - 999 . DOI: 10.1126/science.1244845 http://doi.org/10.1126/science.1244845 .

Z. Yang , Y. Fujii , F. K. Lee , C. H. Lam , O. K. C. Tsui . Glass transition dynamics and surface layer mobility in unentangled polystyrene films . Science , 2010 . 328 ( 5986 ): 1676 - 1679 . DOI: 10.1126/science.1184394 http://doi.org/10.1126/science.1184394 .

Z. Fakhraai , J. A. Forrest . Measuring the surface dynamics of glassy polymers . Science , 2008 . 319 ( 5863 ): 600 - 604 . DOI: 10.1126/science.1151205 http://doi.org/10.1126/science.1151205 .

D. Long , F. Lequeux . Heterogeneous dynamics at the glass transition in van der Waals liquids, in the bulk and in thin films . Eur. Phys. J. E:Soft Matter Biol. Phys. , 2001 . 4 ( 3 ): 371 - 387 . DOI: 10.1007/s101890170120 http://doi.org/10.1007/s101890170120 .

G. Tsolou , V. G. Mavrantzas , D. N. Theodorou . Detailed atomistic molecular dynamics simulation of cis -1, 4-poly(butadiene) . Macromolecules , 2005 . 38 ( 4 ): 1478 - 1492 . DOI: 10.1021/ma0491210 http://doi.org/10.1021/ma0491210 .

K. Binder , J. Baschnagel , W. Paul . Glass transition of polymer melts:test of theoretical concepts by computer simulation . Prog. Polym. Sci. , 2003 . 28 ( 1 ): 115 - 172 . DOI: 10.1016/S0079-6700(02)00030-8 http://doi.org/10.1016/S0079-6700(02)00030-8 .

S. Plimpton . Fast parallel algorithms for short-range molecular dynamics . J. Comput. Phys. , 1995 . 117 ( 1 ): 1 - 19 . DOI: 10.1006/jcph.1995.1039 http://doi.org/10.1006/jcph.1995.1039 .

Y. Gao , Y. Wu , J. Liu , L. Zhang . Effect of chain structure on the glass transition temperature and viscoelastic property of cis -1, 4-polybutadiene via molecular simulation . J. Polym. Sci., Part B:Polym. Phys. , 2017 . 55 ( 13 ): 1005 - 1016 . DOI: 10.1002/polb.v55.13 http://doi.org/10.1002/polb.v55.13 .

C. Wu . Cooperative behavior of poly(vinyl alcohol) and water as revealed by molecular dynamics simulations . Polymer , 2010 . 51 ( 19 ): 4452 - 4460 . DOI: 10.1016/j.polymer.2010.07.019 http://doi.org/10.1016/j.polymer.2010.07.019 .

Z. Luo , J. Jiang . Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends . Polymer , 2010 . 51 ( 1 ): 291 - 299 . DOI: 10.1016/j.polymer.2009.11.024 http://doi.org/10.1016/j.polymer.2009.11.024 .

S. P. Das . Mode-coupling theory and the glass transition in supercooled liquids . Rev. Mod. Phys. , 2004 . 76 ( 3 ): 785 - 851 . DOI: 10.1103/RevModPhys.76.785 http://doi.org/10.1103/RevModPhys.76.785 .

C. Bennemann , J. Baschnagel , W. Paul . Molecular-dynamics simulation of a glassy polymer melt:Incoherent scattering function . Eur. Phys. J. B , 1999 . 10 ( 2 ): 323 - 334 . DOI: 10.1007/s100510050861 http://doi.org/10.1007/s100510050861 .

C. Bennemann , W. Paul , K. Binder , B. Dünweg . Molecular-dynamics simulations of the thermal glass transition in polymer melts: α -relaxation behavior . Phys. Rev. E , 1998 . 57 ( 1 ): 843 - 851 . DOI: 10.1103/PhysRevE.57.843 http://doi.org/10.1103/PhysRevE.57.843 .

R. K. Bharadwaj , R. H. Boyd . Conformational dynamics in polyethylene under isochoric conditions:a molecular dynamics simulation study . J. Chem. Phys. , 2001 . 114 ( 11 ): 5061 - 5068 . DOI: 10.1063/1.1345878 http://doi.org/10.1063/1.1345878 .

R. H. Boyd , R. H. Gee , J. Han , Y. Jin . Conformational dynamics in bulk polyethylene:a molecular dynamics simulation study . J. Chem. Phys. , 1994 . 101 ( 1 ): 788 - 797 . DOI: 10.1063/1.468134 http://doi.org/10.1063/1.468134 .

O. S. Ben , V. Dimitrios . Non-equilibrium in adsorbed polymer layers . J. Phys.:Condens. Matter , 2005 . 17 ( 2 ): R63 - R99 . DOI: 10.1088/0953-8984/17/2/R01 http://doi.org/10.1088/0953-8984/17/2/R01 .

G. D. Smith , O. Borodin , D. Bedrov , W. Paul , X. Qiu , M. D. Ediger . 13 C-NMR spin-lattice relaxation and conformational dynamics in a 1, 4-polybutadiene melt . Macromolecules , 2001 . 34 ( 15 ): 5192 - 5199 . DOI: 10.1021/ma002206q http://doi.org/10.1021/ma002206q .

Trohalaki. S. ; Kloczkowski, A. ; Mark, J. E. ; Rigby, D. ; Roe, R. J., "Computer simulation of polymers", Prentice Hall, Englewood Cliffs, New York, 1991, p. 220.

T. Liang , Y. Yang , D. Guo , X. Yang . Conformational transition behavior around glass transition temperature . J. Chem. Phys. , 2000 . 112 ( 4 ): 2016 - 2020 . DOI: 10.1063/1.480761 http://doi.org/10.1063/1.480761 .

R. Wu , B. Kong , X. Yang . Conformational transition characterization of glass transition behavior of polymers . Polymer , 2009 . 50 ( 14 ): 3396 - 3402 . DOI: 10.1016/j.polymer.2009.05.013 http://doi.org/10.1016/j.polymer.2009.05.013 .

P. H. Lin , R. Khare . Local chain dynamics and dynamic heterogeneity in cross-linked epoxy in the vicinity of glass transition . Macromolecules , 2010 . 43 ( 15 ): 6505 - 6510 . DOI: 10.1021/ma100752c http://doi.org/10.1021/ma100752c .

G. Polizos , E. Tuncer , A. L. Agapov , D. Stevens , A. P. Sokolov , M. K. Kidder , J. D. Jacobs , H. Koerner , R. A. Vaia , K. L. More , I. Sauers . Effect of polymer-nanoparticle interactions on the glass transition dynamics and the conductivity mechanism in polyurethane titanium dioxide nanocomposites . Polymer , 2012 . 53 ( 2 ): 595 - 603 . DOI: 10.1016/j.polymer.2011.11.050 http://doi.org/10.1016/j.polymer.2011.11.050 .

W. Paul . Determining the glass transition in polymer melts . Rev. Comput. Chem. , 2007 . 25 1 - 66 . http://read.pudn.com/downloads152/ebook/665558/Reviews%20in%20Computational%20Chemistry%2C%20Volume%2025/1.%20Determining%20the%20Glass%20Transition%20in%20Polymer%20Melts.pdf http://read.pudn.com/downloads152/ebook/665558/Reviews%20in%20Computational%20Chemistry%2C%20Volume%2025/1.%20Determining%20the%20Glass%20Transition%20in%20Polymer%20Melts.pdf , .

A. Sanz , H. C. Wong , A. J. Nedoma , J. F. Douglas , J. T. Cabral . Influence of C 60 fullerenes on the glass formation of polystyrene . Polymer , 2015 . 68 47 - 56 . DOI: 10.1016/j.polymer.2015.05.001 http://doi.org/10.1016/j.polymer.2015.05.001 .

P. Rittigstein , J. M. Torkelson . Polymer-nanoparticle interfacial interactions in polymer nanocomposites:confinement effects on glass transition temperature and suppression of physical aging . J. Polym. Sci., Part B:Polym. Phys. , 2006 . 44 ( 20 ): 2935 - 2943 . DOI: 10.1002/(ISSN)1099-0488 http://doi.org/10.1002/(ISSN)1099-0488 .

H. Lu , S. Nutt . Restricted relaxation in polymer nanocomposites near the glass transition . Macromolecules , 2003 . 36 ( 11 ): 4010 - 4016 . DOI: 10.1021/ma034049b http://doi.org/10.1021/ma034049b .

B. J. Ash , L. S. Schadler , R. W. Siegel . Glass transition behavior of alumina/polymethylmethacrylate nanocomposites . Mater. Lett. , 2002 . 55 ( 1 ): 83 - 87 . https://www.sciencedirect.com/science/article/pii/S0167577X01006267 https://www.sciencedirect.com/science/article/pii/S0167577X01006267 , .

W. O. Parker , A. Ferrando , D. Ferri , V. Canepari . Cross-link density of a dispersed rubber measured by 129xe chemical shift . Macromolecules , 2007 . 40 ( 16 ): 5787 - 5790 . DOI: 10.1021/ma070793a http://doi.org/10.1021/ma070793a .

R. Zorn , F. I. Mopsik , G. B. McKenna , L Willner , D. Richter . Dynamics of polybutadienes with different microstructures.2. Dielectric response and comparisons with rheological behavior . J. Chem. Phys. , 1997 . 107 ( 9 ): 3645 - 3655 . DOI: 10.1063/1.474722 http://doi.org/10.1063/1.474722 .

A. S. Pavlov , P. G. Khalatur . Fully atomistic molecular dynamics simulation of nanosilica-filled crosslinked polybutadiene . Chem. Phys. Lett. , 2016 . 653 90 - 95 . DOI: 10.1016/j.cplett.2016.04.061 http://doi.org/10.1016/j.cplett.2016.04.061 .

浏览量

462

Downloads

CSCD

文章被引用时，请邮件提醒。

Submit

工具集

关联资源

Multi-scale Studies of Glass Transition and Uniaxial Tensile Properties of a Commercially Available Epoxy Adhesive Using Experimental Measurements and Molecular Dynamics Simulation

Alternating Poly(ether-alt-ester)s with High Glass Transition Temperature Enabled by Rotationally Constrained Biaryl Units

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

Multiple-Responsive Chiral Hydrogels from Helical Dendronized Poly(phenylacetylene)s

Circularly Polarized Luminescence Based on Helical Polymers: Structure-Property Relationships and Regulation Mechanisms

Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites

Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites

DOI：10.1007/s10118-018-2015-0

摘要

Abstract

关键词

Keywords

references