Effect of the Structure Morphology on the Mechanical Properties of Crumpled Graphene Fiber

Crumpled graphene fiber is a promising structure to be a graphene precursor to enhance the production and mechanical properties of various carbon fibers. The primary goal of the present work is to study the crumpled graphene of different morphologies using molecular dynamics simulations to find the effect of the structural peculiarities on the mechanical properties, such as the tensile strength, elastic modulus, and deformation characteristics. Mono- and poly-disperse structures are considered under uniaxial tension along two different axes. As it is found, both structures are isotropic and stress–strain curves for tension along different directions are very similar. Young’s modulus of crumpled graphene is close, about 50 and 80 GPa; however, the strength of the polydisperse structure is bigger at the elastic regime. While a monodisperse structure can in-elastically deform until high tensile strength of 90 GPa, structure analysis showed that polydisperse crumpled graphene fiber pores appeared two times faster than the monodisperse ones.

TiO2 (Core)/Crumpled Graphene Oxide (Shell) Nanocomposites Show Enhanced Photodegradation of Carbamazepine

The presence of pharmaceuticals and personal care products (PPCPs) in aquatic systems is a serious threat to human and ecological health. The photocatalytic degradation of PPCPs via titanium oxide (TiO2) is a well-researched potential solution, but its efficacy is limited by a variety of environmental conditions, such as the presence of natural organic macromolecules (NOM). In this study, we investigate the synthesis and performance of a novel photoreactive composite: a three-dimensional (3D) core (TiO2)-shell (crumpled graphene oxide) composite (TiGC) used as a powerful tool for PPCP removal and degradation in complex aqueous environments. TiGC exhibited a high adsorption capacity (maximum capacity 11.2 mg/g, 100 times larger than bare TiO2) and a 30% enhancement of photodegradation (compared to bare TiO2) in experiments with a persistent PPCP model, carbamazepine (CBZ). Furthermore, the TiGC performance was tested under various conditions of NOM concentration, light intensity, CBZ initial concentration, and multiple cycles of CBZ addition, in order to illustrate that TiGC performance is stable over a range of field conditions (including NOM). The enhanced and stable performance of TiCG to adsorb and degrade CBZ in water extends from its core-shell composite nanostructure: the crumpled graphene oxide shell provides an adsorptive surface that favors CBZ sorption over NOM, and optical and electronic interactions between TiO2 and graphene oxide result in higher hydroxyl radical (•OH) yields than bare TiO2.

Effect of Nanoparticle Size on the Mechanical Strength of Ni–Graphene Composites

The effect of the size of nickel nanoparticles on the fabrication of a Ni–graphene composite by hydrostatic pressure at 0 K followed by annealing at 1000 and 2000 K is studied by molecular dynamics simulation. Crumpled graphene, consisting of crumpled graphene flakes interconnected by van der Waals forces is chosen as the matrix for the composite and filled with nickel nanoparticles composed of 21 and 47 atoms. It is found that the main factors that affect composite fabrication are nanoparticle size, the orientation of the structural units, and temperature of the fabrication process. The best stress–strain behavior is achieved for the Ni/graphene composite with Ni47 nanoparticle after annealing at 2000 K. However, all of the composites obtained had strength property anisotropy due to the inhomogeneous distribution of pores in the material volume.