Mechanical study and molecular dynamics simulation on polycarbonate nanocomposite with carbon black and SnO2
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ORIGINAL PAPER
Mechanical study and molecular dynamics simulation on polycarbonate nanocomposite with carbon black and SnO2 Mehdi Eskandari 1,2 & Jaber Azizi 3 & Rasoul Malekfar 1 & Pablo Taboada 2 Received: 2 October 2019 / Accepted: 26 March 2020 # The Polymer Society, Taipei 2020
Abstract In this work, SnO2 and carbon black (CB) nanoparticles (NPs) were used to improve the physical and mechanical properties of polycarbonate films (PC) for industrial applications. Raman spectroscopy proved the successful inclusion of the fillers within the polymeric-based nanocomposites, with a suitable dispersion without changes in the structure and morphology of PC as denoted by scanning electron microscopy (SEM) and X-ray diffraction (XRD). After doping of the PC-based nanocomposites with CB, SnO2 and CB/SnO2 NPs, both the polymer hardness and the elastic modulus of the composites were observed to increase, with the highest value achieved for PC/CB-doped ones. Thermal gravimetric analysis (TGA) and differential scanning calorimetry (DTG) indicated changes in the thermal properties of the polymer composites upon NP doping. Finally, molecular dynamics simulations were used to gain a better understanding about the interactions of PC and NPs in the nanocomposites. Simulation data obtained were in good agreement with experimental ones, which indicates that simulations can be an efficient toll in order to perform a preliminary high-throughput screening of diverse physico-chemical properties of polymeric-based nanocomposites bearing NP fillers before experimental development. Keywords Polymer-based nanocomposites . Metal oxide . Molecular dynamic simulation . Nanoparticles
Introduction Recently, polymer nanocomposites have been gained a great deal of interest due to their excellent optical, electrical and mechanical properties [1, 2] in which nanoparticles (NPs) and fillers are used to improve the polymeric matrix´ properties in order to modify existing and/or provide new ones. Polycarbonate (PC) is one of the most used polymers to construct polymeric matrices, thanks to its high level of
* Mehdi Eskandari [email protected] * Pablo Taboada [email protected] 1
Physics Department, Faculty of Basics Sciences, Tarbiat Modares University, Tehran, Iran
2
Colloids and Polymers Physics Group, Condensed Matter Physics Area, Faculty of Physics, Universidade de Santiago de Compostela, A Coruña, Spain
3
Polymer Engineering Department, Tarbiat Modares University, Tehran, Iran
transparency, toughness and good mechanical strength [3–5]. In addition, PC-based nanocomposites films have not only a good flexibility, but also a good tensile strength which leads to utilize polymer nanocomposites in a wide variety of industrial applications [6–10]. The influence of different NPs and fillers such as graphite, graphene, carbon nanotubes (CNTs), and different types of clays on the thermal [7], mechanical, optical and photochromic properties of PC nanocomposites has been widely analysed. Besides, Carbon Black as a cheap filler has gr
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