Multiscale molecular modeling of SWCNTs/epoxy resin composites mechanical behaviour |
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| Affiliation: | 1. School of Materials Science and Nanotechnology, Jadavpur University, Kolkata 700032, India;2. Bioceramics and Coating Division, CSIR-Central Glass and Ceramic Research Institute, Kolkata 700032, India;3. Department of Mechanical Engineering, Jadavpur University, Kolkata 700032, India;1. Politecnico di Milano, Department of Mechanical Engineering, Milan, Italy;2. Department of Mechanical and Industrial Engineering, College of Engineering, Qatar University, Doha, Qatar;3. Materials Science and Engineering Area, Escuela Superior de Ciencias Experimentales y Tecnología, Universidad Rey Juan Carlos, Móstoles, Madrid, Spain;1. Department of Applied Chemistry, School of Advanced Engineering, Kogakuin University, 2665-1 Nakano-machi Hachioji-city, 192-0015, Tokyo, Japan;2. Department of Environmental Chemistry and Chemical Engineering, School of Advanced Engineering, Kogakuin University, 2665-1 Nakano-machi Hachioji-city, 192-0015, Tokyo, Japan;1. Institute of Structural Mechanics, Bauhaus Universität-Weimar, Marienstr 15, D-99423 Weimar, Germany;2. Department of Mechanical Engineering, Boston University, Boston, MA 02215, USA;3. School of Civil, Environmental and Architectural Engineering, Korea University, Seoul, Republic of Korea;1. Materials Engineering Department, Malek Ashtar University of Technology, Shahin Shahr, Iran;2. Department of Materials Science and Engineering, Isfahan University of Technology, Isfahan, Iran |
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| Abstract: | Atomistic and mesoscale simulations were conducted to estimate the effect of the diameter and weight fraction of single walled carbon nanotubes (SWCNTs) on mechanical behaviour and glass transition temperature (Tg) of SWCNTs reinforced epoxy resin composites. Atomistic periodic systems of epoxy resin and epoxy resin/SWCNTs were built with different weight ratios and were subject of an extensive multistage equilibration procedure. Molecular dynamics simulations were used to estimate glass transition temperature, Young modulus and solubility parameter of epoxy resin and epoxy resin/SWCNTs composites. Dissipative particle dynamics method and Flory–Huggins theory was employed to predict epoxy resin/SWCNTs morphologies. The results show that incorporation of SWCNTs with diameters ranging from 10 to 14 Ǻ has beneficial effect on mechanical integrity and Tg. Overall, the agreement between predicted material properties and experimental data in the literature is very satisfactory. |
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