Influence of polarity on filling polymer molecules into carbon nanotubes |
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| Authors: | Nuannuan Jing Qingzhong Xue Jianpeng Li Sheng Wang Cuicui Ling |
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| Affiliation: | 1. Department of Chemistry, Rhodes University, P.O. Box 94, Grahamstown 6139, South Africa;2. Analytical Technology, Sasol Technology (Pty) Limited, P.O. Box 1, Sasolburg 1947, South Africa;3. Department of Chemistry, Nelson Mandela Metropolitan University, P.O. Box 77000, Port-Elizabeth 6031, South Africa;1. Institute of Physical and Theoretical Chemistry, Graz University of Technology, Graz, Austria;2. Membrane Technology Institute, Kuban State University, Krasnodar, Russia;3. Sankt-Petersburg University, Sankt-Petersburg, Russia Carbon NWC, S-Petersburg, Russia;1. School of Material Science and Engineering, Shenyang Ligong University, Shenyang 110159, PR China;2. School of Mechanical Engineering and Automation, Northeastern University, Shenyang 110004, PR China;3. School of Chemistry, The University of Nottingham, Nottingham NG7 2RD, United Kingdom;1. Computational Simulation and Modeling Laboratory (CSML), Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand;2. Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia;3. Large Scale Simulation Research Laboratory, National Electronics and Computer, Technology Center, Pathumthani 12120, Thailand;4. The Petroleum and Petrochemical College, Chulalongkorn University, Bangkok 10330, Thailand;5. Department of Chemistry, Faculty of Science and Technology, Chiang Mai Rajabhat University, Chiang Mai 50300, Thailand;6. Department of Future Industry-Oriented Basic Science and Materials, Graduate School of Engineering, Toyota Technological Institute, Nagoya 468-8511, Japan |
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| Abstract: | Using molecular dynamics (MD) simulation, we studied the influence of polarity of polymer chains and modified single-walled nanotubes (SWNTs) on filling polymer chains into SWNTs. The center of mass (COM) distance and the interaction energy between the polymer molecules and SWNTs, as well as non-bond energy (including van der Waals energy and electrostatics energy) differences (ΔE) between initial structure and final structure in the SWNTs–polymers systems were calculated. The simulations indicate that both the polarity of polymer molecules and the polarity of modified groups attached to SWNTs can obstruct filling polymer chains into SWNTs. The general conclusions may be of importance in the production of high-performance SWNTs–polymers nanocomposites and have important theoretical significance on the application of carbon nanotubes as drug carrier and transportation channels. |
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