Abstract:Firstly, this work shows the crosslinking of the Polyurethane/Single Wall Carbon Nanotube/ Polymethyl Methacrylate (PU/ SWCNT/PMMA) nanocomposite at 298.15K using the PM3 semi-empirical method (Parameterized Model number 3), where the reaction was spontaneous and endothermic. The log P indicated a hydrophobic character. Subsequently, the Monte Carlo simulation was carried out at 303.15, 313.15 and 323.15K, where the Gibbs free energy and the dipole moment increased. However, the reactions were spontaneous and … Show more
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