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This study focused on exploring the feasibility of green composites made from biodegradable and renewable materials as potential alternatives to petroleum polymer composites and understanding the reinforcing mechanisms in composites containing kenaf fibers (KF). KF-reinforced poly(lactide) acid (PLA) composites were made using melt compounding and injection molding, and their properties were compared to that of KF-reinforced polypropylene (PP) composites. The flexural properties and thermomechanical behavior were determined as a function of the fiber content, the crystallization of PLA and PP was studied using X-ray diffraction and differential scanning calorimetry, and the composites’ morphology was investigated using scanning electron microscopy. It was concluded that PLA exhibits higher modulus and Tg compared to those of neat PP. The modulus of the composites at 40 wt% fibers is 6.64 GPa and 2.96 GPa for PLA and PP, respectively. In general, addition of kenaf results in larger property enhancement in PP due to better wetting of the fibers by the low melt viscosity PP and the crystallization behavior of PP that is significantly altered by the fibers. The novelty of this work is that it provides one-to-one comparison of PLA and PP composites, and it explores the feasibility of fabricating green composites with enhanced properties using a simple scalable process.

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This study investigates the effect of filler content (wt%), presence of interphase and agglomerates on the effective Young's modulus of polypropylene (PP) based nanocomposites reinforced with exfoliated graphite nanoplatelets (xGnP T M) and carbon nanotubes (CNTs). The Young's modulus of the composites is determined using tensile testing based on ASTM D638. The reinforcement/polymer interphase is characterized in terms of width and mechanical properties using atomic force microscopy which is also used to investigate the presence and size of agglomerates. It is found that the interphase has an average width of 30 nm and modulus in the range of 5 to 12 GPa. The Halpin-Tsai micromechanical model is modified to account for the effect of interphase and filler agglomerates and the model predictions for the effective modulus of the composites are compared to the experimental data. The presented results highlight the need of considering various experimentally observed filler characteristics such as agglomerate size and aspect ratio and presence and properties of interphase in the micromechanical models in order to develop better design tools to fabricate multifunctional polymer nanocomposites with engineered properties.

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The focus of this study is to investigate the capabilities of three dimensional (3D) RVE models in predicting the tensile modulus of carbon nanotube/polypropylene (CNT/PP) composites, which differ slightly in the dispersion, agglomeration, and orientation states of CNT within the PP matrix. The composites are made using melt mixing followed by either injection molding or melt spinning of fibers. The dispersion, agglomeration, and orientation of CNT within the PP are experimentally altered by using a surfactant and by forcing the molten material to flow through a narrow orifice (melt spinning) that promotes alignment of CNT along the flow/drawing direction. An elaborate image analysis technique is used to quantify the CNT characteristics in terms of probability distribution functions (PDF). The PDF are then introduced to the 3D RVE models that also account for the CNT-PP interfacial interactions. It is concluded that the 3D RVE models can accurately distinguish among the different cases (dispersion, distribution, geometry, and alignment of CNT) as the predicted tensile modulus is in good agreement with the experimentally determined one.

We report kinetic Monte-Karlo (KMC) simulation of self-assembled synthesis of nanocrystals by physical vapor deposition (PVD), which is one of most flexible, efficient, and clean techniques to fabricate nanopatterns. In particular, self-assembled arrays of nanocrystals can be synthesized by PVD. However size, shape and density of self-assembled nanocrystals are highly sensitive to the process conditions such as duration of deposition, temperature, substrate material, etc. To efficiently synthesize nanocrystalline arrays by PVD, the process control factors should be understood in detail. KMC simulations of film deposition are an important tool for understanding the mechanisms of film deposition. In this paper, we report a KMC modeling that explicitly represents PVD synthesis of self-assembled nanocrystals. We study how varying critical process parameters such as deposition rate, duration, temperature, and substrate type affect the lateral 2D morphologies of self-assembled metallic islands on substrates, and compare our results with experimentally observed surface morphologies generated by PVD. Our simulations align well with experimental results reported in the literature.

Fabrication of self-assembled arrays of nanocrystals (NCs) by physical vapor deposition (PVD) is a promising technique rated highly for its potential for various electronic, photonic, and sensing applications. However, the self-assembly process is not straightforward to control and direct in a desired way. A detailed understanding of how to control the size, shape, and density of self-assembled NCs by varying the accessible PVD process conditions, such as deposition rate, duration, or temperature, is critical for the potential of self-assembled nanofabrication to be fully realized. In this paper, we report a systematic kinetic Monte Carlo modeling that explicitly represents PVD synthesis of self-assembled metallic NCs on a crystalline substrate. We investigate how varying the duration of deposition, deposition rate, temperature, and substrate wetting conditions may affect the morphologies of arrays of self-assembled metallic islands and compare our results with previously reported experimentally observed surface morphologies generated by PVD and theoretical studies.