Morphological and mechanical properties of graphene-reinforced PMMA nanocomposites using a multiscale analysis

作者: F. Lin , C. Yang , Q.H. Zeng , Y. Xiang

DOI: 10.1016/J.COMMATSCI.2018.03.048

关键词:

摘要: Abstract In this study, a multiscale simulation analysis combining mesoscale dissipative particle dynamics (DPD) method and continuum mechanics based finite element (FEM) is adopted to study the morphological mechanical properties of graphene-reinforced poly(methyl methacrylate) (PMMA) nanocomposites. Specifically, DPD simulations are performed for PMMA nanocomposite systems with graphene different surface chemistries (i.e., GN, FGN PMMA@FGN) process routines. It found that covalently functionalised PMMA@FGN/PMMA system can achieve better dispersion than untreated GN/PMMA system, which attributed intercalated coating molecules between nanofillers. However, increasing shear rate during processing may not result in nanofiller or orientation as expected. The microstructures subsequently mapped onto 3D representative volume (RVE). obtained from FEM match reasonably well those experiments literature, further demonstrated effectiveness proposed approach.

参考文章(56)
Paul J. Flory, Principles of polymer chemistry ,(1953)
Behrouz Arash, Harold S. Park, Timon Rabczuk, Coarse-grained model of the J-integral of carbon nanotube reinforced polymer composites Carbon. ,vol. 96, pp. 1084- 1092 ,(2016) , 10.1016/J.CARBON.2015.10.058
Robert D. Groot, Timothy J. Madden, Dynamic simulation of diblock copolymer microphase separation Journal of Chemical Physics. ,vol. 108, pp. 8713- 8724 ,(1998) , 10.1063/1.476300
Chunxia Chen, Praveen Depa, Janna K. Maranas, Victoria Garcia Sakai, Comparison of explicit atom, united atom, and coarse-grained simulations of poly(methyl methacrylate). Journal of Chemical Physics. ,vol. 128, pp. 124906- 124906 ,(2008) , 10.1063/1.2833545
M. Vacatello, P. J. Flory, Conformational statistics of poly(methyl methacrylate) Macromolecules. ,vol. 19, pp. 405- 415 ,(1986) , 10.1021/MA00156A030
R.T. De Silva, Pooria Pasbakhsh, K.L. Goh, Leon Mishnaevsky, 3-D computational model of poly (lactic acid)/halloysite nanocomposites: Predicting elastic properties and stress analysis Polymer. ,vol. 55, pp. 6418- 6425 ,(2014) , 10.1016/J.POLYMER.2014.09.057
Wenjie Xia, Shawn Mishra, Sinan Keten, Substrate vs. free surface: Competing effects on the glass transition of polymer thin films Polymer. ,vol. 54, pp. 5942- 5951 ,(2013) , 10.1016/J.POLYMER.2013.08.013
Gil Gonçalves, Paula AAP Marques, Ana Barros-Timmons, Igor Bdkin, Manoj K Singh, Nazanin Emami, José Grácio, None, Graphene oxide modified with PMMA via ATRP as a reinforcement filler Journal of Materials Chemistry. ,vol. 20, pp. 9927- 9934 ,(2010) , 10.1039/C0JM01674H