Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites

Yan-Long Luo; Tian-Tian Li; Bin Li; Xian-Ling Chen; Zhen-Yang Luo; Yang-Yang Gao; Li-Qun Zhang

doi:10.1007/s10118-020-2488-5

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Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites

ARTICLE | Updated：2020-09-28

- Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites
- Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites
- Chinese Journal of Polymer Science 2021年39卷第2期页码：249-257
- Affiliations：
  
  a.College of Science, Nanjing Forestry University, Nanjing 210037, China
  b.State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China
  c.Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, Beijing 100029, China
  d.School of Chemical Engineering and Technology, Sun Yat-sen University, Zhuhai 519082, China
- Author bio：
  
  gaoyy@mail.buct.edu.cn
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (Nos. 21704003 and 51673013), and the Foundation for Innovative Research Groups of the NSF of China (No. 51521062). The authors acknowledge the National Supercomputer Centers in Lvliang, Guangzhou and Shenzhen.
- DOI：10.1007/s10118-020-2488-5
  中图分类号：
- 收稿：2020-06-23，
  
  修回：2020-7-22，
  
  录用：2020-7-30，
  
  网络首发：2020-09-28，
  
  纸质出版：2021-01-02
- Accepted：
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Luo, Y. L.; Li, T. T.; Li, B.; Chen, X. L.; Luo, Z. Y.; Gao, Y. Y.; Zhang, L. Q. Effect of the nanoparticle functionalization on the cavitation and crazing process in the polymer nanocomposites. Chinese J. Polym. Sci. 2021, 39, 249–257

Yan-Long Luo, Tian-Tian Li, Bin Li, et al. Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites[J]. Chinese Journal of Polymer Science, 2021, 39(2): 249-257.
Luo, Y. L.; Li, T. T.; Li, B.; Chen, X. L.; Luo, Z. Y.; Gao, Y. Y.; Zhang, L. Q. Effect of the nanoparticle functionalization on the cavitation and crazing process in the polymer nanocomposites. Chinese J. Polym. Sci. 2021, 39, 249–257 DOI： 10.1007/s10118-020-2488-5.

Yan-Long Luo, Tian-Tian Li, Bin Li, et al. Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites[J]. Chinese Journal of Polymer Science, 2021, 39(2): 249-257. DOI： 10.1007/s10118-020-2488-5.

摘要

Abstract

The nanoparticle (NP) functionalization is an effective method for enhancing their compatibility with polymer which can influence the fracture property of the polymer nanocomposites (PNCs). This work aims to further understand the cavitation and crazing process

hoping to uncover the fracture mechanism on the molecular level. By adopting a coarse-grained molecular dynamics simulation

the fracture energy of PNCs first increases and then decreases with increasing the NP functionalization degree

$$ \alpha $$

http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=32502064&type=

while it shows a continuous increase with increasing the interaction

$$ {{\varepsilon }_{\rm{pA}}}$$

http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=32502067&type=

between polymer and modified beads. The bond orientation degree is first characterized which is referred to as the elongation. Meanwhile

the stress by polymer chains is gradually reduced with increasing the

$$ \alpha $$

http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=32502071&type=

or the

$$ {{\varepsilon }_{\rm{pA}}}$$

http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=32502074&type=

while that by NPs is enhanced. Furthermore

the percentage of stress by polymer chains first increases and then decreases with increasing the strain while that by NPs shows a contrast trend. Moreover

the number of voids is quantified which first increases and then decreases with increasing the strain which reflects their nucleation and coalescence process. The voids prefer to generate from the polymer-NP interface to the polymer matrix with increasing

$$ \alpha $$

http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=32502078&type=

$$ {{\varepsilon }_{\rm{pA}}}$$

http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=32502082&type=

. As a result

the number of voids first increases and then decreases with increasing

$$ \alpha $$

http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=32502086&type=

while it continuously declines with the

$$ {{\varepsilon }_{\rm{pA}}}$$

http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=32502089&type=

. In summary

our work provides a clear understanding on how the NP functionalization influences the cavitation and crazing process during the fracture process.

关键词

Keywords

references

Zeng, Q. H.; Yu, A. B.; Lu, G. Q. . Multiscale modeling and simulation of polymer nanocomposites . Prog. Polym. Sci. , 2008 . 33 191 - 269 . DOI: 10.1016/j.progpolymsci.2007.09.002 http://doi.org/10.1016/j.progpolymsci.2007.09.002 .

Allegra, G.; Raos, G.; Vacatello, M. . Theories and simulations of polymer-based nanocomposites: from chain statistics to reinforcement . Prog. Polym. Sci. , 2008 . 33 683 - 731 . DOI: 10.1016/j.progpolymsci.2008.02.003 http://doi.org/10.1016/j.progpolymsci.2008.02.003 .

Cao, X.; Zhou, X.; Weng, G. . Nanocavitation in silica filled styrene-butadiene rubber regulated by varying silica-rubber interfacial bonding . Polym. Adv. Technol. , 2018 . 29 1779 - 1787 . DOI: 10.1002/pat.4284 http://doi.org/10.1002/pat.4284 .

Zhong, B.; Jia, Z.; Luo, Y.; Jia, D.; Liu, F. . Understanding the effect of filler shape induced immobilized rubber on the interfacial and mechanical strength of rubber composites . Polym. Test. , 2017 . 58 31 - 39 . DOI: 10.1016/j.polymertesting.2016.12.010 http://doi.org/10.1016/j.polymertesting.2016.12.010 .

Rafiee, M. A.; Rafiee, J.; Srivastava, I.; Wang, Z.; Song, H.; Yu, Z. Z.; Koratkar, N. . Fracture and fatigue in graphene nanocomposites . Small , 2010 . 6 179 - 183 . DOI: 10.1002/smll.200901480 http://doi.org/10.1002/smll.200901480 .

Bhattacharyya, S.; Sinturel, C.; Bahloul, O.; Saboungi, M. L.; Thomas, S.; Salvetat, J. P. . Improving reinforcement of natural rubber by networking of activated carbon nanotubes . Carbon , 2008 . 46 1037 - 1045 . DOI: 10.1016/j.carbon.2008.03.011 http://doi.org/10.1016/j.carbon.2008.03.011 .

Zhou, T. H.; Ruan, W. H.; Rong, M. Z.; Zhang, M. Q.; Mai, Y. L. . Keys to Toughening of non-layered nanoparticles/polymer composites . Adv. Mater. , 2007 . 19 2667 - 2671 . DOI: 10.1002/adma.200602611 http://doi.org/10.1002/adma.200602611 .

Kramer, E. J.; Berger, L. L. In Fundamental processes of craze growth and fracture . Springer Berlin Heidelberg: Berlin, Heidelberg, 1990 , p. 1−68.

Estevez, R.; Tijssens, M. G. A.; van der Giessen, E. . Modeling of the competition between shear yielding and crazing in glassy polymers . J. Mech. Phys. Solids , 2000 . 48 2585 - 2617 . DOI: 10.1016/S0022-5096(00)00016-8 http://doi.org/10.1016/S0022-5096(00)00016-8 .

Lee, J. Y.; Zhang, Q.; Todd Emrick, A.; Crosby, A. J. . Nanoparticle alignment and repulsion during failure of glassy polymer nanocomposites . Macromolecules , 2006 . 39 7392 - 7396 . DOI: 10.1021/ma061210k http://doi.org/10.1021/ma061210k .

Niu, W.; Zhu, Y.; Wang, R.; Lu, Z.; Liu, X.; Sun, J. . Remalleable, healable, and highly sustainable supramolecular polymeric materials combining superhigh strength and ultrahigh toughness . ACS Appl. Mater. Interfaces , 2020 . 12 30805 - 30814 . DOI: 10.1021/acsami.0c06995 http://doi.org/10.1021/acsami.0c06995 .

Zhang, H.; Scholz, A. K.; de Crevoisier, J.; Berghezan, D.; Narayanan, T.; Kramer, E. J.; Creton, C. . Nanocavitation around a crack tip in a soft nanocomposite: a scanning microbeam small angle X-ray scattering study . J. Polym. Sci., Part B: Polym. Phys. , 2015 . 53 422 - 429 . .

Zhang, H.; Scholz, A. K.; Vion-Loisel, F.; Merckel, Y.; Brieu, M.; Brown, H.; Roux, S.; Kramer, E. J.; Creton, C. . Opening and closing of nanocavities under cyclic loading in a soft nanocomposite probed by real-time small-angle X-ray scattering . Macromolecules , 2013 . 46 900 - 913 . DOI: 10.1021/ma302325w http://doi.org/10.1021/ma302325w .

Zhang, H.; Scholz, A. K.; Merckel, Y.; Brieu, M.; Berghezan, D.; Kramer, E. J.; Creton, C. . Strain induced nanocavitation and crystallization in natural rubber probed by real time small and wide angle X-ray scattering . J. Polym. Sci., Part B: Polym. Phys. , 2013 . 51 1125 - 1138 . DOI: 10.1002/polb.23313 http://doi.org/10.1002/polb.23313 .

Zhang, H.; Scholz, A. K.; de Crevoisier, J.; Vion-Loisel, F.; Besnard, G.; Hexemer, A.; Brown, H. R.; Kramer, E. J.; Creton, C. . Nanocavitation in carbon black filled styrene-butadiene rubber under tension detected by real time small angle X-ray scattering . Macromolecules , 2012 . 45 1529 - 1543 . DOI: 10.1021/ma2023606 http://doi.org/10.1021/ma2023606 .

Sixou, B. . Molecular dynamics simulation of the first stages of the cavitation process in amorphous polymers . Mol. Simul. , 2007 . 33 965 - 973 . DOI: 10.1080/08927020701502057 http://doi.org/10.1080/08927020701502057 .

Makke, A.; Perez, M.; Rottler, J.; Lame, O.; Barrat, J. L. . Predictors of cavitation in glassy polymers under tensile strain: a coarse-grained molecular dynamics investigation . Macromol. Theory Simul. , 2011 . 20 826 - 836 . DOI: 10.1002/mats.201100006 http://doi.org/10.1002/mats.201100006 .

Robbins, M. O. . Energy dissipation during rupture of adhesive bonds . Science , 1996 . 271 482 - 484 . DOI: 10.1126/science.271.5248.482 http://doi.org/10.1126/science.271.5248.482 .

Rottler, J.; Robbins, M. O. . Growth, microstructure, and failure of crazes in glassy polymers . Phys. Rev. E , 2003 . 68 011801 .

Toepperwein, G. N.; Pablo, J. J. D. . Cavitation and crazing in rod-containing nanocomposites . Macromolecules , 2011 . 44 5498 - 5509 . DOI: 10.1021/ma200541s http://doi.org/10.1021/ma200541s .

Papakonstantopoulos, G. J.; Riggleman, R. A.; Barrat, J. L.; de Pablo, J. J. . Molecular plasticity of polymeric glasses in the elastic regime . Phys. Rev. E , 2008 . 77 041502 DOI: 10.1103/PhysRevE.77.041502 http://doi.org/10.1103/PhysRevE.77.041502 .

Riggleman, R. A.; Toepperwein, G. N.; Papakonstantopoulos, G. J.; Pablo, J. J. D. . Dynamics of a glassy polymer nanocomposite during active deformation . Macromolecules , 2009 . 42 3632 - 3640 . DOI: 10.1021/ma802865n http://doi.org/10.1021/ma802865n .

Gersappe, D. . Molecular mechanisms of failure in polymer nanocomposites . Phys. Rev. Lett. , 2002 . 89 058301 DOI: 10.1103/PhysRevLett.89.058301 http://doi.org/10.1103/PhysRevLett.89.058301 .

Kutvonen, A.; Rossi, G.; Puisto, S. R.; Rostedt, N. K.; Alanissila, T. . Influence of nanoparticle size, loading, and shape on the mechanical properties of polymer nanocomposites . J. Chem. Phys. , 2012 . 137 214901 DOI: 10.1063/1.4767517 http://doi.org/10.1063/1.4767517 .

Hu, F.; Nie, Y.; Li, F.; Liu, J.; Gao, Y.; Wang, W.; Zhang, L. . Molecular dynamics simulation study of the fracture properties of polymer nanocomposites filled with grafted nanoparticles . Phys. Chem. Chem. Phys. , 2019 . 21 11320 - 11328 . DOI: 10.1039/C8CP07668E http://doi.org/10.1039/C8CP07668E .

Adohi, B. J. P.; Mdarhri, A.; Prunier, C.; Haidar, B.; Brosseau, C. . A comparison between physical properties of carbon black-polymer and carbon nanotubes-polymer composites . J. Appl. Phys. , 2010 . 108 074108 DOI: 10.1063/1.3486491 http://doi.org/10.1063/1.3486491 .

Socher, R.; Krause, B.; Müller, M. T.; Boldt, R.; Pötschke, P. . The influence of matrix viscosity on MWCNT dispersion and electrical properties in different thermoplastic nanocomposites . Polymer , 2012 . 53 495 - 504 . DOI: 10.1016/j.polymer.2011.12.019 http://doi.org/10.1016/j.polymer.2011.12.019 .

Park, S. J.; Kim, J. S. . Role of chemically modified carbon black surfaces in enhancing interfacial adhesion between carbon black and rubber in a composite system . J. Colloid. Interf. Sci. , 2000 . 232 311 - 316 . DOI: 10.1006/jcis.2000.7160 http://doi.org/10.1006/jcis.2000.7160 .

Kremer, K.; Grest, G. S. . Dynamics of entangled linear polymer melts: a molecular-dynamics simulation . J. Chem. Phys. , 1990 . 92 5057 - 5086 . DOI: 10.1063/1.458541 http://doi.org/10.1063/1.458541 .

Chao, H.; Riggleman, R. A. . Effect of particle size and grafting density on the mechanical properties of polymer nanocomposites . Polymer , 2013 . 54 5222 - 5229 . DOI: 10.1016/j.polymer.2013.07.018 http://doi.org/10.1016/j.polymer.2013.07.018 .

Gao, P.; Guo, H. . Transferability of the coarse-grained potentials for trans -1,4-polybutadiene . Phys. Chem. Chem. Phys. , 2015 . 17 31693 - 31706 . DOI: 10.1039/C5CP05017K http://doi.org/10.1039/C5CP05017K .

Ghanbari, A.; Ndoro, T. V. M.; Leroy, F.; Rahimi, M.; Böhm, M. C.; Müller-Plathe, F. . Interphase structure in silica-polystyrene nanocomposites: a coarse-grained molecular dynamics study . Macromolecules , 2012 . 45 572 - 584 . DOI: 10.1021/ma202044e http://doi.org/10.1021/ma202044e .

Rahimi, M.; Iriarte-Carretero, I.; Ghanbari, A.; Böhm, M. C.; Müller-Plathe, F. . Mechanical behavior and interphase structure in a silica-polystyrene nanocomposite under uniaxial deformation . Nanotechnology , 2012 . 23 305702 DOI: 10.1088/0957-4484/23/30/305702 http://doi.org/10.1088/0957-4484/23/30/305702 .

Svaneborg, C.; Karimi-Varzaneh, H. A.; Hojdis, N.; Fleck, F.; Everaers, R. Kremer-Grest models for commodity polymer melts: linking theory, experiment and simulation at the Kuhn scale. 2018 , arXiv: 1808.03509v2.

Eslami, H.; Rahimi, M.; Müller-Plathe, F. . Molecular dynamics simulation of a silica nanoparticle in oligomeric poly(methyl methacrylate): a model system for studying the interphase thickness in a polymer-nanocomposite via different properties . Macromolecules , 2013 . 46 8680 - 8692 . DOI: 10.1021/ma401443v http://doi.org/10.1021/ma401443v .

Raos, G.; Moreno, M.; Elli, S. . Computational experiments on filled rubber viscoelasticity: what is the role of particle-particle interactions? . Macromolecules , 2006 . 39 6744 - 6751 . DOI: 10.1021/ma061008h http://doi.org/10.1021/ma061008h .

Srinivas, G.; Discher, D. E.; Klein, M. L. . Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamics . Nat. Mater. , 2004 . 3 638 DOI: 10.1038/nmat1185 http://doi.org/10.1038/nmat1185 .

Papakonstantopoulos, G. J.; Doxastakis, M.; Nealey, P. F.; Barrat, J. L.; de Pablo, J. J. . Calculation of local mechanical properties of filled polymers . Phys. Rev. E , 2007 . 75 031803 DOI: 10.1103/PhysRevE.75.031803 http://doi.org/10.1103/PhysRevE.75.031803 .

Duan, X.; Zhang, H.; Liu, J.; Gao, Y.; Zhao, X.; Zhang, L. . Optimizing the electrical conductivity of polymer nanocomposites under the shear field by hybrid fillers: insights from molecular dynamics simulation . Polymer , 2019 . 168 138 - 145 . DOI: 10.1016/j.polymer.2019.02.028 http://doi.org/10.1016/j.polymer.2019.02.028 .

Li, F.; Duan, X.; Zhang, H.; Li, B.; Liu, J.; Gao, Y.; Zhang, L. . Molecular dynamics simulation of the electrical conductive network formation of polymer nanocomposites with polymer-grafted nanorods . Phys. Chem. Chem. Phys. , 2018 . 20 21822 - 21831 . DOI: 10.1039/C8CP02809E http://doi.org/10.1039/C8CP02809E .

Estevez, R.; Long, D. . Probing and characterizing the early stages of cavitation in glassy polymers in molecular dynamics simulations . Modell. Simul. Mater. Sci. Eng. , 2011 . 19 045004 DOI: 10.1088/0965-0393/19/4/045004 http://doi.org/10.1088/0965-0393/19/4/045004 .

Gao, J.; Weiner, J. H. . Bond orientation decay and stress relaxation in a model polymer melt . Macromolecules , 1996 . 29 6048 - 6055 . DOI: 10.1021/ma9602177 http://doi.org/10.1021/ma9602177 .

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

Hooper, J. B.; Schweizer, K. S. . Contact aggregation, bridging, and steric stabilization in dense polymer-particle mixtures . Macromolecules , 2005 . 38 8858 - 8869 . DOI: 10.1021/ma051318k http://doi.org/10.1021/ma051318k .

Toepperwein, G. N.; Riggleman, R. A.; de Pablo, J. J. . Dynamics and deformation response of rod-containing nanocomposites . Macromolecules , 2012 . 45 543 - 554 . DOI: 10.1021/ma2017277 http://doi.org/10.1021/ma2017277 .

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