Abstract
The dispersion behavior and spatial distribution of nanoparticles (NPs) in ring polymer melts are explored by using molecular dynamics (MD) simulations. As polymer-NP interactions increase, three general categories of polymer-mediated NP organization are observed, namely, contact aggregation, bridging, and steric dispersion, consistent with the results of equivalent linear ones in previous studies. In the case of direct contact aggregation among NPs, the explicit aggregation-dispersion transition of NPs in ring polymer melts can be induced by increasing the chain stiffness or applying a steady shear flow. Results further indicate that NPs can achieve an optimal dispersed state with the appropriate chain stiffness and shear flow. Moreover, shear flow cannot only improve the dispersion of NPs in ring polymer melts but also control the spatial distribution of NPs into a well-ordered structure. This improvement becomes more evident under stronger polymer-NP interactions. The observed induced-dispersion or ordered distribution of NPs may provide efficient access to the design and manufacture of high-performance polymer nanocomposites (PNCs).
概要
目 的
一般情况下, 纳米粒子在环形聚合物熔体中处于聚集状态. 本文通过增加链刚性或施加稳定的剪切场来诱导纳米粒子在环形聚合物熔体中的聚集-分散转变, 使环形聚合物中的纳米粒子达到最优的分散状态.
创新点
同时改变链刚性和剪切场**度, 诱导纳米粒子在分散的同时进行有序排列.
方 法
利用分子动力学模拟方法, 研究纳米粒子在环形聚合物熔体中的分散和空间分布.
结 论
1. 在较弱的高分子/纳米粒子 (polymer-NP) 相互作用力下, 增加环链的刚性或施加剪切场, 可以诱导纳米粒子 (NPs) 从聚集态向分散态过渡. 2. 增加链的刚性可以提高 NPs 在环形聚合物熔体中的分散度; NPs 被半刚性 (或棒状) 环形聚合物链包裹, 有效地避免了 NPs 间的聚集, 促使其分散. 3. 随着剪切场**度的增加, 聚集的 NPs 也会因 polymer-NP 相互作用、 NP-NP 相互作用以及剪切场之间的竞争而趋于分散; 由于 polymer-NP 相互作用**, 所以 NPs 的空间分布具有良好的有序性和分散性. 4. 同时考虑剪切场和链刚性, 可有效提高 NPs 在环形聚合物熔体中的分散度和空间分布, 而链刚性的增加干扰了 NPs 的有序结构.
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References
Benkova Z, Namer P, Cifra P, 2016. Comparison of a stripe and slab confinement for ring and linear macromolecules in nanochannel. Soft Matter, 12(40):8425–8439. https://doi.org/10.1039/c6sm01507g
Bennemann C, Paul W, Baschnagel J, et al., 1999. Investigating the influence of different thermodynamic paths on the structural relaxation in a glass-forming polymer melt. Journal of Physics: Condensed Matter, 11(10):2179–2192. https://doi.org/10.1088/0953-8984/11/10/005
Bokobza L, 2007. Multiwall carbon nanotube elastomeric composites: a review. Polymer, 48(17):4907–4920. https://doi.org/10.1016/j.polymer.2007.06.046
Burgos-Mármol JJ, Álvarez-Machancoses Ó, Patti A, 2017. Modeling the effect of polymer chain stiffness on the behavior of polymer nanocomposites. The Journal of Physical Chemistry B, 121(25):6245–6256. https://doi.org/10.1021/acs.jpcb.7b02502
Calderon CP, Ashurst WT, 2002. Comment on “reversing the perturbation in nonequilibrium molecular dynamics: an easy way to calculate the shear viscosity of fluids”. Physical Review E, 66(1):013201. https://doi.org/10.1103/PhysRevE.59.4894
Caseri W, 2000. Nanocomposites of polymers and metals or semiconductors: historical background and optical properties. Macromolecular Rapid Communications, 21(11): 705–722. https://doi.org/10.1002/1521-3927(20000701)21:11<705::aid-marc705>3.0.co;2-3.
Chen RJ, Poling-Skutvik R, Howard MP, et al., 2019. Influence of polymer flexibility on nanoparticle dynamics in semidilute solutions. Soft Matter, 15(6):1260–1268. https://doi.org/10.1039/C8SM01834K
Chen WD, Li YQ, Zhao HC, et al., 2015. Conformations and dynamics of single flexible ring polymers in simple shear flow. Polymer, 64:93–99. https://doi.org/10.1016/j.polymer.2015.03.034
Chen XY, Carbone P, Cavalcanti WL, et al., 2007. Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamics. Macromolecules, 40(22):8087–8095. https://doi.org/10.1021/ma0707178
Chen YL, Li ZW, Wen SP, et al., 2014. Molecular simulation study of role of polymer-particle interactions in the strain-dependent viscoelasticity of elastomers (Payne effect). The Journal of Chemical Physics, 141(10):104901. https://doi.org/10.1063/1.4894502
Chen YL, Liu J, Li L, et al., 2017. Tailoring the alignment of string-like nanoparticle assemblies in a functionalized polymer matrix via steady shear. RSC Advances, 7(15): 8898–8907. https://doi.org/10.1039/C6RA28060A
Delcambre SP, Riggleman RA, de Pablo JJ, et al., 2010. Mechanical properties of antiplasticized polymer nanostructures. Soft Matter, 6(11):2475–2483. https://doi.org/10.1039/b926843j
Deng ZY, Jiang YW, He LL, et al., 2016. Aggregationdispersion transition for nanoparticles in semiflexible ring polymer nanocomposite melts. The Journal of Physical Chemistry B, 120(44):11574–11581. https://doi.org/10.1021/acs.jpcb.6b07292
Feng YC, Zou H, Tian M, et al., 2012. Relationship between dispersion and conductivity of polymer nanocomposites: a molecular dynamics study. The Journal of Physical Chemistry B, 116(43):13081–13088. https://doi.org/10.1021/jp305815r
Ganesan V, Ellison CJ, Pryamitsyn V, 2010. Mean-field models of structure and dispersion of polymer-nanoparticle mixtures. Soft Matter, 6(17):4010–4025. https://doi.org/10.1039/b926992d
Goswami M, Sumpter BG, 2009. Effect of polymer-filler interaction strengths on the thermodynamic and dynamic properties of polymer nanocomposites. The Journal of Chemical Physics, 130(13):134910. https://doi.org/10.1063/1.3105336
Gu HB, Xu XJ, Dong MY, et al., 2019. Carbon nanospheres induced high negative permittivity in nanosilver-polydopamine metacomposites. Carbon, 147:550–558. https://doi.org/10.1016/j.carbon.2019.03.028
He YX, Chen QY, Liu H, et al., 2019. Friction and wear of MoO3/Graphene oxide modified glass fiber reinforced epoxy nanocomposites. Macromolecular Materials and Engineering, 304(8):1900166. https://doi.org/10.1002/mame.201900166
Hooper JB, Schweizer KS, 2005. Contact aggregation, bridging, and steric stabilization in dense polymer-particle mixtures. Macromolecules, 38(21):8858–8869. https://doi.org/10.1021/ma051318k
Hooper JB, Schweizer KS, 2006. Theory of phase separation in polymer nanocomposites. Macromolecules, 39(15):5133–5142. https://doi.org/10.1021/ma060577m
Hossain MD, Reid JC, Lu DR, et al., 2018. Influence of constraints within a cyclic polymer on solution properties. Biomacromolecules, 19(2):616–625. https://doi.org/10.1021/acs.biomac.7b01690
Huber G, Vilgis TA, Heinrich G, 1996. Universal properties in the dynamical deformation of filled rubbers. Journal of Physics: Condensed Matter, 8(29):L409. https://doi.org/10.1088/0953-8984/8/29/003
Isaac R, Gobalakrishnan S, Rajan G, et al., 2013. An overview of facile green biogenic synthetic routes and applications of platinum nanoparticles. Advanced Science, 5(8):763–770. https://doi.org/10.1166/asem.2013.1377
Jaber E, Luo HB, Li WT, et al., 2011. Network formation in polymer nanocomposites under shear. Soft Matter, 7(8): 3852–3860. https://doi.org/10.1039/c0sm00990c
Jain SC, Goossens JGP, Peters GWM, et al., 2008. Strong decrease in viscosity of nanoparticle-filled polymer melts through selective adsorption. Soft Matter, 4(9):1848–1854. https://doi.org/10.1039/b802905a
Jiang DW, Wang Y, Li BJ, et al., 2019. Flexible sandwich structural strain sensor based on silver nanowires decorated with self-healing substrate. Macromolecular Materials and Engineering, 304(7):1900074. https://doi.org/10.1002/mame.201900074
Kalra V, Escobedo F, Joo YL, 2010. Effect of shear on nano-particle dispersion in polymer melts: a coarse-grained molecular dynamics study. The Journal of Chemical Physics, 132(2):024901. https://doi.org/10.1063/L3277671
Kremer K, Grest GS, 1990. Dynamics of entangled linear polymer melts: a molecular-dynamics simulation. The Journal of Chemical Physics, 92(8):5057–5086. https://doi.org/10.1063/L458541
Kruteva M, Allgaier J, Richter D, 2017. Direct observation of two distinct diffusive modes for polymer rings in linear polymer matrices by Pulsed Field Gradient (PFG) NMR. Macromolecules, 50(23):9482–9493. https://doi.org/10.1021/acs.macromol.7b01850
Liu J, Cao DP, Zhang LQ, 2008. Molecular dynamics study on nanoparticle diffusion in polymer melts: a test of the Stokes-Einstein law. The Journal of Physical Chemistry C, 112(17):6653–6661. https://doi.org/10.1021/jp800474t
Liu J, Gao YY, Cao DP, et al., 2011a. Nanoparticle dispersion and aggregation in polymer nanocomposites: insights from molecular dynamics simulation. Langmuir, 27(12): 7926–7933. https://doi.org/10.1021/la201073m
Liu J, Wu Y, Shen JX, et al., 2011b. Polymer-nanoparticle interfacial behavior revisited: a molecular dynamics study. Physical Chemistry Chemical Physics, 13(28):13058–13069. https://doi.org/10.1039/c0cp02952a
Ma LC, Zhu YY, Feng PF, et al., 2019. Reinforcing carbon fiber epoxy composites with triazine derivatives functionalized graphene oxide modified sizing agent. Composites Part B: Engineering, 176:107078. https://doi.org/10.1016/j.compositesb.2019.107078
Ma Y, Hou CP, Zhang HP, et al., 2019. Three-dimensional core-shell Fe3O4/Polyaniline coaxial heterogeneous nanonets: preparation and high performance supercapacitor electrodes. Electrochimica Acta, 315:114–123. https://doi.org/10.1016/j.electacta.2019.05.073
Mackay ME, Tuteja A, Duxbury PM, et al., 2006. General strategies for nanoparticle dispersion. Science, 311(5768): 1740–1743. https://doi.org/10.1126/science.1122225
Müller-Plathe F, Bordat P, 2004. Reverse non-equilibrium molecular dynamics. In Karttunen M, Lukkarinen A, Vattulainen I (Eds.), Novel Methods in Soft Matter Simulations. Springer, Berlin, Germany, p.310–326. https://doi.org/10.1007/978-3-540-39895-0_10
Narumi A, Kobayashi T, Yamada M, et al., 2018. Ring-expansion/contraction radical crossover reactions of cyclic alkoxyamines: a mechanism for ring expansion-controlled radical polymerization. Polymers, 10(6):638. https://doi.org/10.3390/polym10060638
Patra TK, Singh JK, 2013. Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: dispersion vs. agglomeration. The Journal of Chemical Physics, 138(14): 144901. https://doi.org/10.1063/L4799265
Plimpton S, 1995. Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 117(1):1–19. https://doi.org/10.1006/jcph.1995.1039
Pryamitsyn V, Ganesan V, 2006. Mechanisms of steady-shear rheology in polymer-nanoparticle composites. Journal of Rheology, 50(5):655–683. https://doi.org/10.1122/1.2234483
Roca AG, Veintemillas-Verdaguer S, Port M, et al., 2009. Effect of nanoparticle and aggregate size on the relaxo-metric properties of MR contrast agents based on high quality magnetite nanoparticles. The Journal of Physical Chemistry B, 113(19):7033–7039. https://doi.org/10.1021/jp807820s
Shan Y, Wang XH, Ji YY, et al., 2018. Self-assembly of phospholipid molecules in solutions under shear flows: microstructures and phase diagrams. The Journal of Chemical Physics, 149(24):244901. https://doi.org/10.1063/L5056229
Shen JX, Liu J, Gao YY, et al., 2011. Revisiting the dispersion mechanism of grafted nanoparticles in polymer matrix: a detailed molecular dynamics simulation. Langmuir, 27(24):15213–15222. https://doi.org/10.1021/la203182u
Smith JS, Bedrov D, Smith GD, 2003. A molecular dynamics simulation study of nanoparticle interactions in a model polymer-nanoparticle composite. Composites Science and Technology, 63(11):1599–1605. https://doi.org/10.1016/s0266-3538(03)00061-7
Song QL, Ji YY, Li SB, et al., 2018. Adsorption behavior of polymer chain with different topology structure at the polymer-nanoparticle interface. Polymers, 10(6):590. https://doi.org/10.3390/polym10060590
Usuki A, Kojima Y, Kawasumi M, et al., 1993. Synthesis of nylon 6-clay hybrid. Journal of Materials Research, 8(5): 1179–1184. https://doi.org/10.1557/JMR.1993.1179
Vaia RA, Maguire JF, 2007. Polymer nanocomposites with prescribed morphology: going beyond nanoparticle-filled polymers. Chemistry of Materials, 19(11):2736–2751. https://doi.org/10.1021/cm062693
Wei ZY, Hou YQ, Ning NY, et al., 2015. Theoretical insight into dispersion of silica nanoparticles in polymer melts. The Journal of Physical Chemistry B, 119(30):9940–9948. https://doi.org/10.1021/acs.jpcb.5b01399
Yan LT, Popp N, Ghosh SK, et al., 2010. Self-assembly of Janus nanoparticles in diblock copolymers. ACS Nano, 4(2):913–920. https://doi.org/10.1021/nn901739v
Zhang JX, Zhang WR, Wei LP, et al., 2019. Alternating multilayer structural epoxy composite coating for corrosion protection of steel. Macromolecular Materials and Engineering, 304(12):1900374. https://doi.org/10.1002/mame.201900374
Zhang YD, An YF, Wu LY, et al., 2019. Metal-free energy storage systems: combining batteries with capacitors based on a methylene blue functionalized graphene cathode. Journal of Materials Chemistry A, 7(34):19668–19675. https://doi.org/10.1039/c9ta06734e
Zhao JB, Wu LL, Zhan CX, et al., 2017. Overview of polymer nanocomposites: computer simulation understanding of physical properties. Polymer, 133:272–287. https://doi.org/10.1016/j.polymer.2017.10.035
Zheng YW, Chen L, Wang XY, et al., 2019. Modification of renewable cardanol onto carbon fiber for the improved interfacial properties of advanced polymer composites. Polymers, 12(1):45. https://doi.org/10.3390/polym12010045
Zhu GY, Cui XK, Zhang Y, et al., 2019. Poly (vinyl butyral)/graphene oxide/poly (methylhydrosiloxane) nanocomposite coating for improved aluminum alloy anticorrosion. Polymer, 172:415–422. https://doi.org/10.1016/j.polymer.2019.03.056
Zhu J, Uhl FM, Morgan AB, et al., 2001. Studies on the mechanism by which the formation of nanocomposites enhances thermal stability. Chemistry of Materials, 13(12):4649–4654. https://doi.org/10.1021/cm010451y
Zuev VV, Ivanova YG, 2012. Mechanical and electrical properties of polyamide-6-based nanocomposites reinforced by fulleroid fillers. Polymer Engineering & Science, 52(6):1206–1211. https://doi.org/10.1002/pen.22188
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Lin-li HE designed the research. Dan WANG and Feng-qing LI processed the corresponding data and wrote the first draft of the manuscript. **ang-hong WANG and Shi-ben LI helped to organize the manuscript. Lin-li HE revised and edited the final version.
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Dan WANG, Feng-qing LI, **ang-hong WANG, Shi-ben LI, and Lin-li HE declare that they have no conflict of interest.
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Project supported by the National Natural Science Foundation of China (Nos. 21674082 and 21973070) and the Natural Science Foundation of Zhejiang Province (No. LY19B040006), China
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Wang, D., Li, Fq., Wang, Xh. et al. Effects of chain stiffness and shear flow on nanoparticle dispersion and distribution in ring polymer melts. J. Zhejiang Univ. Sci. A 21, 229–239 (2020). https://doi.org/10.1631/jzus.A1900530
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DOI: https://doi.org/10.1631/jzus.A1900530