Coarse-grained potentials of single-walled carbon nanotubes |
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| Institution: | 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;3. State Key Laboratory of Mechanics and Control of Mechanical Structures, Nanjing University of Aeronautics and Astronautics, 210016 Nanjing, PR China;1. Medicinal Chemistry and Chemical Biology, Utrecht Institute for Pharmaceutical Sciences, Department of Pharmaceutical Sciences, Faculty of Science, Utrecht University, P.O. Box 80082, 3508 TB Utrecht, The Netherlands;2. Division of Crystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Department of Chemistry, Faculty of Science, Utrecht University, 3584 CH Utrecht, The Netherlands;3. Department of Cell Biology, Center for Electron Microscopy, University Medical Center, 3508 GA Utrecht, The Netherlands;4. Division of Inorganic Chemistry and Catalysis, Department of Chemistry, Faculty of Science, Utrecht University, 3508 TB Utrecht, The Netherlands;5. Chemical Biology and Medicinal Chemistry, School of Chemistry, University of Glasgow, Joseph Black Building, University Avenue, Glasgow G12 8QQ, United Kingdom;1. Department of Chemistry, Amirkabir University of Technology (Tehran Polytechnic), P.O. Box: 15875-4413, Tehran, Iran;2. Department of Polymer & Color Engineering, Amirkabir University of Technology (Tehran Polytechnic), P.O. Box: 15875-4413, Tehran, Iran;1. School of Science, Harbin Institute of Technology, Shenzhen 518055, China;2. College of Water Resources and Architectural Engineering, Northwest A&F University, Yangling 712100, China;3. Department of Engineering, Shenzhen MSU-BIT University, 518172 Shenzhen, China;1. Max-Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany;2. Central Research Division, Bridgestone Corporation, Kodaira, Tokyo 187-8531, Japan |
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| Abstract: | We develop the coarse-grained (CG) potentials of single-walled carbon nanotubes (SWCNTs) in CNT bundles and buckypaper for the study of the static and dynamic behaviors. The explicit expressions of the CG stretching, bending and torsion potentials for the nanotubes are obtained by the stick-spiral and the beam models, respectively. The non-bonded CG potentials between two different CG beads are derived from analytical results based on the cohesive energy between two parallel and crossing SWCNTs from the van der Waals interactions. We show that the CG model is applicable to large deformations of complex CNT systems by combining the bonded potentials with non-bonded potentials. Checking against full atom molecular dynamics calculations and our analytical results shows that the present CG potentials have high accuracy. The established CG potentials are used to study the mechanical properties of the CNT bundles and buckypaper efficiently at minor computational cost, which shows great potential for the design of micro- and nanomechanical devices and systems. |
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| Keywords: | Carbon nanotubes Coarse-grained potentials Molecular mechanics Carbon nanotube bundles Carbon nanotube buckypaper |
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