Sharif Digital Repository

Nanocars are artificial molecular machines with chassis, axles, and wheels designed for nanoscale transport at materials' surfaces. Understanding the dependence of surface dynamics of nanocars on the substrate's physicochemical properties is critical to the design of the transport properties of such man-made nanoscale devices. Among the multitude of potential substrates for the nanotransporters, graphene exhibits intrinsic ripples on its surface, which may affect the surface dynamics of nanocars. In this work, we report our molecular dynamics study of motion of C60, a popular nanocar wheel, on the graphitic substrates with systematically controllable surface ripples. We find that surface... 

We have synthesized nanocrystalline MgH2-5at% TiCr1.2Fe0.6 nanocomposite powder by high-energy mechanical alloying for onboard hydrogen storage application. Magnesium hydride and the elemental Ti, Cr, and Ni powders were milled in a SPEX 800 mill under a high purity argon atmosphere. The dehydrogenation properties of the nanocomposite were studied by simultaneous thermal analyzer. The crystallite size of the nanocomposite was determined by XRD method. It is shown that nanometric grain structure, ultrafine particle size, and the catalytic effect of the transition metals possess a relatively low desorption temperature (262 °C) with 5.5wt % hydrogen release for the nanocomposite powder. The... 

The effect of particle size, lattice strain and crystallite size on the hydrogen desorption properties of nanocrystalline magnesium hydride powder was investigated. Commercial MgH2 powder was milled in a Spex 8000M up to 16 h and its structural evolution and desorption characteristics at different time intervals were examined using various analytical techniques. At the early stage of milling, the formation of metastable γ-MgH2 phase was noticed. While the crystallite size gradually decreased to 12 nm with increasing the milling time, the accumulated lattice strain gained a maximum value of 0·9% after 4 h milling. The highest drop in the desorption temperature (∼100°C) was attained at the... 

The effects of various ratios of Fe/Ni/MgO and growth temperatures on yield, diameter and quality of multi-walled carbon nanotubes (MWCNTs) were studied. Thermal gravimetric analysis (TGA) confirmed that the MWCNT yield depends on Fe/Ni ratio with the following order; Fe0.5 Ni0.5 > Fe > Fe0.75 Ni0.25 > Fe0.25 Ni0.75 > Ni. The results indicated that there is an optimum temperature (940 °C) for the MWCNT growth both from quality and quantity (yield) aspects as compared to other temperatures. Moreover, the changes on Fe/Ni to MgO ratio for the MWCNT growth revealed that Fe/Ni/MgO with the ratio of 17.5/17.5/65 had the highest quality and surface area as compared to the other ratios. The... 

The hydrogen desorption properties of nanocrystalline magnesium hydride processed by high-energy mechanical milling was investigated. MgH2 powder was milled for various times (up to 16 h) under a high purity argon atmosphere and the effect of milling on the particle size and morphology, grain refinement, lattice strain, and desorption temperature was studied. It was shown that accumulated lattice strain combined with nanometric grain structure significantly decrease the desorption temperature. The effect of powder particle size was found to be of less importance. The lowest desorption temperature was obtained after 4 h high-energy milling. Nanostructured magnesium hydride with grain size of... 

Multi-walled carbon nanotubes (MWCNTs) with diameter of about 50 nm were synthesized using thermal chemical vapor deposition. We have investigated the influence of Mg doping to the MWCNTs on its hydrogen storage property. TEM micrographs showed that Mg was attached to the MWCNTs and discontinuous arrangement of the carbon walls was recognized in the MWCNTs. According to XPS and BET analyses, the surface functional groups and pore size of the Mg-MWCNTs are increased by interactions between the Mg and the MWCNT's outer walls. The electrochemical discharging curves of the MWCNTs and Mg-doped MWCNTs revealed that the hydrogen storage capacity was 363 and 450 mAhg -1, respectively. Volumetric... 

In the present work, high-energy mechanical alloying (MA) was employed to synthesize a nanostructured magnesium-based composite for hydrogen storage. The preparation of the composite material with composition of MgH2-5 at% (TiCr1.2Fe0.6) was performed by co-milling of commercial available MgH2 powder with the body-centered cubic (bcc) alloy either in the form of Ti-Cr-Fe powder mixture with the proper mass fraction (sample A) or prealloyed TiCr1.2Fe0.6 powder (sample B). The prealloyed powder with an average crystallite size of 14 nm and particle size of 384 nm was prepared by the mechanical alloying process. It is shown that the addition of the Ti-based bcc alloy to magnesium hydride yields... 

To improve the hydrogen kinetics of magnesium hydride, TiCr 1.2Fe0.6 alloy was prepared by vacuum arc remelting (VAR) and the alloy was co-milled with MgH2 to process nanostructured MgH2-5 at.% TiCr1.2Fe0.6 powder. The hydrogen desorption properties of the composite powder were studied and compared with pure magnesium hydride. X-ray diffraction (XRD) analysis showed that the composite powder prepared by VAR/mechanical alloying (MA) procedure consisted of β-MgH2, γ-MgH2, bcc Ti-Cr-Fe alloy, and small amount of MgO. The average size of particles and their grain structure after 4 h MA were determined by a laser particle size analyzer and XRD method and found to be 194 nm and 11 nm,... 

Novel unbreakable solid phase microextraction (SPME) fiber coatings were fabricated by electrospinning method in which the polymeric solution was converted to nanofibers using high voltages. Four different polymers, polyurethane (PU), polycarbonate (PC), polyamide (PA) and polyvinyl chloride (PVC) were prepared as the fiber coatings on thin stainless steel wires. The extraction efficiencies of new coatings were investigated by headspace solid-phase microextraction (HS-SPME) of some environmentally important chlorobenzenes from aqueous samples followed by gas chromatography-mass spectrometry (GC-MS) analysis. Among them, PU showed a prominent efficiency. Effects of coating time and polymer... 

The present work is comprised of two main parts. In part 1 the Co-Ni/γ-Al2O3 catalyst was prepared using a sol-gel procedure. Then the effect of calcination variables including the calcination temperature and time on the catalytic performance for production of light olefins was investigated and optimized. The obtained results have shown that the catalyst which was calcined at 550 °C for 6 h has revealed the better catalytic performance for production of light olefins. In part 2 the effect of process conditions including the reaction temperature, H2/CO feed ratio and total reaction pressure on the catalytic performance (CO conversion%, (C2-C4) selectivity% and C5+ selectivity%) was... 

A new unbreakable solid phase microextraction (SPME) fiber coating based on aniline-silica nanocomposite was electrodeposited on a stainless steel wire. The electropolymerization process was carried out at a constant deposition potential, applied to the corresponding aqueous electrolyte containing aniline and silica nanoparticles. The scanning electron microscopy (SEM) images showed the non-smooth and the porous surface structure of the prepared nanocomposite. The applicability of the new fiber coating was examined by headspace-solid phase microextraction (HS-SPME) of some environmentally important polycyclic aromatic hydrocarbons (PAHs), as model compounds, from aqueous samples....