Molecular dynamics simulations of orientation induced interfacial enhancement between single walled carbon nanotube and aromatic polymers chains |
| |
| Affiliation: | 1. College of Polymer Science and Engineering, State Key Laboratory of Polymer Materials Engineering, Sichuan University, Chengdu 610065, PR China;2. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, PR China;1. Texas Materials Institute Materials Science and Engineering Program, The University of Texas at Austin, Austin, TX 78712, USA;2. Department of Aerospace Engineering and Engineering Mechanics, The University of Texas at Austin, Austin, TX 78712, USA;3. School of Human Ecology, The University of Texas at Austin, Austin, TX 78712, USA;1. Department of Mechanical Engineering, State University of New York at Binghamton, Binghamton, NY 13902, USA;2. College of Engineering, University of Georgia, Athens, GA 30602, USA;3. NASA Langley Research Center, Hampton, VA 23681, USA;4. Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, VA 22904, USA;1. Jiangsu Key Laboratory of Advanced Food Manufacturing Equipment and Technology, Jiangnan University, 214122 Wuxi, PR China;2. Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar, Germany;1. Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096, China;2. Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, China |
| |
| Abstract: | In this work, molecular dynamics simulations were utilized to probe the interfacial enhancement between aromatic polymers and single walled carbon nanotube (SWCNT) induced by molecular orientation. Two aromatic polymers, polyphenylene sulfide (PPS) and polystyrene (PS) were chosen for comparison study. It was found that orientation of polymer chain could bring about an obvious promotion in interfacial interaction for both systems. In PPS/SWCNT systems, the increased interfacial interaction energy was due to the easy formation of offset π–π stacking, while in PS/SWCNT systems the formation of edge-to-face π–π stacking contributed to the enhancement. Polymer/SWCNT composites were also constructed and a similar interfacial enhancement was observed as well. The mechanism of the orientation induced enhancement was a combination of forming more π–π stacking and better coating effect. This will help to deepen the understanding of interfacial interaction in aromatic polymers/carbon nanotubes composites and guide the fabrication of high performance materials. |
| |
| Keywords: | A Polymer-matrix composites (PMCs) C Computational modeling B Fiber/matrix bond B Interface/interphase |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
