Design and analysis of sandwiched fullerene-graphene composites using molecular dynamics simulations |
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| Affiliation: | 1. Advanced Polymer Materials Group, University Politehnica of Bucharest, Calea Victorie 147, Bucharest 010737, Romania;2. Department of Biochemistry and Molecular Biology, University of Bucharest, Bucharest 050095, Romania;3. Vasile Goldis Western University of Arad, Institute of Life Sciences, Arad, Romania;1. CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, University of Science and Technology of China, Hefei, Anhui 230027, China;2. Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, Sichuan 621900, China;1. Institute of Structural Mechanics, Bauhaus-University Weimar, Marienstr. 15, D-99423 Weimar, Germany;2. Department of Geotechnical Engineering, Tongji University, Shanghai 200092, China;3. DST/NRF Centre of Excellence in Strong Materials and RP/Composites Facility, School of Mechanical, Industrial and Aeronautical Engineering, University of the Witwatersrand, Johannesburg, South Africa;4. University of Tunis El Manar, ENIT, 1002 Tunis, Tunisia;5. FEMTO-ST Institute, Department of Applied Mechanics, UMR6174, CNRS/UFC/ENSMM/UTBM, F25000 Besancon, France;6. School of Mechanical Engineering and Automation, Northeastern University, Shenyang 110819, China;7. School of Civil, Environmental and Architectural Engineering, Korea University, Seoul, South Korea;8. University of Lyon, CNRS, INSA-Lyon, LaMCoS, UMR5259, F69621, Villeurbanne Cedex, France;1. Advanced Polymer Materials Group, University Politehnica of Bucharest, Gh Polizu 1-7, 011061, Bucharest, Romania;2. Faculty of Medical Engineering, University Politehnica of Bucharest, Gh Polizu 1-7, 011061, Bucharest, Romania;3. Faculty of Applied Chemistry and Materials Sciences, University Politehnica of Bucharest, Gh Polizu 1-7, 011061, Bucharest, Romania;1. Center for Composite Materials, University of Delaware, Newark, DE 19716, USA;2. Department of Materials Science & Engineering, University of Delaware, Newark, DE 19716, USA;3. Department of Civil & Environmental Engineering, University of Delaware, Newark, DE 19716, USA;4. Department of Mechanical Engineering, University of Delaware, Newark, DE 19716, USA |
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| Abstract: | Computational design of a novel carbon based hybrid material that is composed of fullerene units covalently sandwiched between parallel graphene sheets is presented. In this regard, atomistic models for the proposed novel material structure are generated via a systematic approach by employing different fullerene types (i.e. C180, C320, C540 and C720) as sandwich cores. Then, thermodynamic stability of the atomistic structures is checked by monitoring free energy profiles and junctional bond configurations which are obtained through classical molecular dynamics (MD) simulations. Thermodynamic feasibility of all atomistic specimens with different fullerene types is suggested by the energy profiles, because total configuration energies for all systems are minimized and remained stable over a long period of time. Furthermore, mechanical behavior of the nano-sandwiched material system is investigated by performing compression tests via MD simulations and basic deformation mechanisms underlying the compressive response are determined. By detailed examination, it is shown that proposed nano-sandwiched material can be identified as quasi-foam material due to comparable energy absorbing characteristics. Furthermore, regarding the effect of fullerene size on the compressive response, it is found that for a given stress level, specimens with larger fullerenes exhibit higher energy absorbing capacity. |
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| Keywords: | A Nano-structures A Hybrid B Mechanical properties C Computational modelling |
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