Multiscale molecular modeling of SWCNTs/epoxy resin composites mechanical behaviour

• Published in: Composites. Part B, Engineering Vol. 43; no. 8; pp. 3491 - 3496
• Main Author: Ionita, Mariana
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.12.2012; Elsevier
• Subjects: Applied sciences; B. Mechanical properties; B. Thermal properties; C. Computational modeling; carbon nanotubes; Composites; epoxides; Epoxy resin/SWCNTs composites; Exact sciences and technology; Forms of application and semi-finished materials; glass transition temperature; Laminates; molecular dynamics; Physicochemistry of polymers; Polymer industry, paints, wood; solubility; Technology of polymers; B. Mechanical properties; Epoxy resin/SWCNTs composites; B. Thermal properties; C. Computational modeling; Computer simulation; Molecular dynamics method; Epoxy resin; Carbon nanotubes; Mechanical properties; Polymer; Modeling; Glass transition temperature; Composite material; Young modulus; Thermal properties; Singlewalled nanotube; Atomistic model; Morphology; Molecular model; Solubility parameter; Thermodynamic properties
• ISSN: 1359-8368; 1879-1069
• DOI: 10.1016/j.compositesb.2011.12.008

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 14Ǻ has beneficial effect on mechanical integrity and Tg. Overall, the agreement between predicted material properties and experimental data in the literature is very satisfactory.