Abu Yaya

A comparative study of density functional and density functional tight binding calculations of defects in graphene

The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localised Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalised and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene.

Bromination of graphene and graphite

We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to the graphene sheet with an extremely strong molecular dipole. The resultant Br+-Br- has an empty pz-orbital located in the graphene electronic pi-cloud. Bromination opens a small (86meV) band gap and strongly dopes the graphene. In contrast, in graphite we find Br2 is most stable parallel to the carbon layers with a slightly weaker associated charge transfer and no molecular dipole. We identify a minimum stable Br2 concentration in graphite, finding low density bromination to be endothermic. Graphene may be a useful substrate for stabilising normally unstable transient molecular states.

Improved photoconductive properties of composite nanofibers based on aligned conjugated polymer and single-walled carbon nanotubes

We successfully address the challenge of aligning single-walled carbon nanotubes (SWNTs) and conjugated polymer chains in composite nanofibers for enhancing their opto-electrical properties. A pore-filling template strategy has been developed to prepare such nanocomposites from SWNTs and poly(para-phenylene vinylene) (PPV) chains, with both species well-oriented aligned along the pore axis. Addition of the SWNTs leads to a remarkable increase in photocurrent of four orders of magnitude as compared to equivalent pristine PPV nanofibers. Further analysis indicates that the strong photocurrent enhancement is not simply an effect of alignment, but additionally benefits from alignment-enhanced interaction of polymer chains with SWNTs, as supported by density functional theory (DFT) calculations.Graphical abstract

Graphene Edge Structures: Folding, Scrolling, Tubing, Rippling and Twisting

Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the archetype, are terminated by lines. The additional available dimension at such interfaces opens up a range of new topological interface possibilities. We show that graphene sheet edges can adopt a range of topological distortions depending on their nature. Rehybridisation, local bond reordering, chemical functionalisation with bulky, charged, or multi-functional groups can lead to edge buckling to relieve strain, folding, rolling and even tube formation. We discuss the topological possibilities at a 2D graphene edge, and under what circumstances we expect different edge topologies to occur. Density functional calculations are used to explore in more depth different graphene edge types.

Electronic interaction in composites of a conjugated polymer and carbon nanotubes: first-principles calculation and photophysical approaches.

Summary The mechanisms that control the photophysics of composite films made of a semiconducting conjugated polymer (poly(paraphenylene vinylene), PPV) mixed with single-walled carbon nanotubes (SWNT) up to a concentration of 64 wt % are determined by using photoexcitation techniques and density functional theory. Charge separation is confirmed experimentally by rapid quenching of PPV photoluminescence and changes in photocurrent starting at relatively low concentrations of SWNT. Calculations predict strong electronic interaction between the polymer and the SWNT network when nanotubes are semiconducting.

Effects of Purity on the Mechanical Properties of Single-Walled Carbon Nanotubes-Polymer Nanocomposites

This study investigated the superior mechanical properties of single-walled carbon nanotubes (SWCNTs), its polymer nanocomposites using 0.5% and 1% loading of raw and purified SWCNTs in an epoxy matrix and the degree of dispersion. The extent of load transfer between the nanotubes and the matrix was studied by analysing the second order G’-band ( �2550 cm -1 ) of Raman Spectroscopy. The samples have been characterised from structural (Raman spectroscopy), mechanical (tensile test), physical and microstructural (SEM) point of view. Purified SWCNTs give a better reinforcing potential compared to raw SWCNTs. We found an increase in Young’s Modulus (3780 MPa-4263 MPa) and toughness (62 MPa-68.8 MPa) for the nanocomposites prepared from purified SWCNTs.

Formation of Chitosan Nanoparticles Using Deacetylated Chitin Isolated from Freshwater Algae and Locally Synthesized Zeolite A and their Influence on Cancer Cell Growth

This work reports the isolation and characterization of chitin from green algae using XRD, 13C CP/MAS NMR, FTIR and Microscopy. The XRD diffraction pattern confirmed orthorhombic structure of the crystalline polysaccharide, whereas the FTIR spectra revealed strong absorption bands at 896.9 cm-1 and 852 cm-1 typical of C–H axial and C–H equatorial vibrations within the anomeric center of the glucopyranosicyclic moiety. Another strong absorption band was observed at 1039.9 cm-1 and was assigned to C–O–C, C–O stretching bands. The purity and structure of the deacetylated chitin was confirmed using 13C NMR, showing overlapping peaks around 65 ppm assigned to both the sugar carbon at C2, as well as a methylene carbon at C6. An intense peak at 74 ppm is assigned to C3 and C5 with corresponding resonances at 81 and 104 ppm assigned to C4 and C1 respectively. Zeolite/Chitosan nanocomposites were synthesized by ionic cross-linking of chitosan with sodium tripolyphosphate. Chitosan nanoparticles and LTA of different concentrations were incubated with HeLa cancer cells to investigate their cytotoxicity effects. The exposure of the cells to chitosan nanoparticles resulted in a decreased in cell growth and this was concentration-dependent. Our results revealed the utility of locally available materials to produce new biodegradable nanoparticles to investigate their biological nanotoxicity.

Development and Comparative Analysis of Aluminosilicate Based Ceramic Filters for Ground Water Defluoridation

Low levels of fluoride in drinking water is healthy for the teeth enamel, however, higher concentrations result in dental fluorosis with prolonged exposures leading to skeletal fluorosis. Fluoride removal capacities of ceramic filters using aluminosilicates (Anfoega clay, Kibi kaolin, Laterite soil and Termitaria earth) samples from Ghana Geological Survey Department have been investigated and analysed for possible application in the Bongo District of Ghana noted forhavinghigh fluoride concentration in its ground water. Batch sorption studies conducted revealed that the amount of fluoride ions removed increased proportionally with increasing filter thickness, temperature and contact time to an optimum value. Using particle size ranges of <355μm and 1cm filter thickness at room temperature, the percentage of fluoride removed by the samples reached an optimum value after 70mins. Increases in filter thickness, contact time or temperatureincreased the amount of fluoride ions removedand the time required to reach the optimum value reduced significantly.

Preparation and Characterization of Rubber Blends for Industrial Tire Tread Fabrication

The physico-mechanical properties of variable rubber blends including epoxide natural rubber (ENR), polybutadiene rubber (BR), and solution polymerized styrene-butadiene rubber (SBR) filled with silanized silica and carbon black mixtures were explored. The tensile, hardness, resilience, abrasion, and fatigue behavior were investigated. An optimized composition involving 30 phr of ENR and 70 phr SBR filled with mixtures of carbon blacks and silanized silica was proposed to be a suitable composition for the future development of green passenger truck tires, with low rolling resistance (fuel saving ability), high wear resistance, and desired fatigue failure properties.

Modified halloysite nanoclay as a vehicle for sustained drug delivery

This paper presents the effect of modified halloysite nanotubes on the sustained drug release mechanisms of sodium salicylate. Acid treatment and composite polymer-halloysite modification techniques were adopted in this study. After each modification, sodium salicylate drug was loaded, and in vitro release properties were evaluated and compared with the raw unmodified halloysite nanotubes. The results obtained from SEM, TEM and FTIR analyses indicate that both acid treatment and composite formation have no effect on the tubular structure and morphology of halloysite. However, modification of the halloysite nanotubes did influence the drug release rate. In the acid treatment modification, there was an improved loading of sodium salicylate drug which resulted in the sustain release of large amount of the sodium salicylate. In the polymer/halloysite composite formation, a consistent layer of polymer was formed around the halloysite during the composite formation and thus delayed release providing sustained release of sodium salicylate drug over a longer period of time as compared to the acid treated and unmodified halloysite. The results from the invitro release were best fitted with the Higuchi and the Koresymer-Peppas models.