Sharif Digital Repository

Cuprous oxide powder was added to WO3 sol as a catalyst and the composite sol was deposited on alumina substrates by spin coating process and annealing at 500 °C for 1 hour. Sensing properties of the pure and doped tungsten oxide samples to H2S gas were analyzed. WO 3-Cu2O (1%) samples showed good sensitivity towards 250 ppb of the gas at 100 °C and 1 ppm at room temperature (25 °C). Crystal structure, morphology and chemical composition of the sample were studied by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray (EDAX) analyses and X-ray photoelectron spectroscopy (XPS). Based on these data, possible reaction mechanisms of hydrogen sulfide over WO... 

As membrane distillation (MD) is an under-developed separation process, specific membranes for MD applications are not yet commercially available. Therefore, microporous polymeric membranes made of hydrophobic materials fabricated for microfiltration purposes are usually used for MD applications. Characterization of such kind of membranes is important in order to achieve a better in-depth understanding of their performance and to fabricate specific membranes for MD process. One of the emerging characterization methods is atomic force microscopy (AFM) analysis. AFM is a newly developed high-resolution method that is useful for studying the surface topography of various types of membranes, and... 

This research presents two-dimensional controlled pushing-based nanomanipulation using an Atomic Force Microscope (AFM). A reliable control of the AFM tip position is crucial to AFM-based manipulation since the tip can jump over the target nanoparticle causing the process to fail. However, detailed modeling and an understanding of the interaction forces on the AFM tip have a central role in this process. In the proposed model, the Lund-Grenoble (LuGre) method is used to model the dynamic friction force between the nanoparticle and the substrate. This model leads to the stick-slip behavior of the nanoparticle, which is in agreement with the experimental behavior at nanoscale. Derjaguin... 

In this study a system for real-time analysis of some involving factors in the efficiency of gas-liquid separators is developed based on the weighing method. An ultrasonic atomizer generates water drops in a size range of 1-10 μm with the same frequency during the test. A cyclone separator is selected and effect of the developing flow rate and shape of the mini-riser as a part of connecting assembly to the cyclone separator is investigated. Further an efficient electrostatic precipitator (ESP) with outcome of single-phase airflow is employed in the downstream of the cyclone to separate remaining droplets and produce the same pressure loss during the test. Circular, triangular, rectangular... 

Understanding the nature of interaction between metal nanoparticles and biomolecules such as amino acids is important in the development and design of biosensors. In this paper, binding of M3 clusters (M = Au, Ag and Cu) with neutral and anionic forms of histidine amino acid was studied using density functional theory (DFT-B3LYP). It was found that the interaction of histidine with M3 clusters is governed by two major bonding factors: (a) the anchoring N-M and O-M bonds and (b) the nonconventional N-H⋯M and O-H⋯M hydrogen bonds. The nature of these chemical bonds has been investigated based on quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. In the next... 

Since amyloid beta fibrillation (AβF) plays an important role in the development of neurodegenerative diseases, we investigated the effect of graphene oxide (GO) and their protein-coated surfaces on the kinetics of Aβ fibrillation in the aqueous solution. We showed that GO and their protein-covered surfaces delay the AβF process via adsorption of amyloid monomers. Also, the large available surface of GO sheets can delay the AβF process by adsorption of amyloid monomers. The inhibitory effect of the GO sheet was increased when we increase the concentration from 10% (in vitro; stimulated media) to 100% (in vivo; stimulated media). Conclusion: our results revealed that GO and their surface... 

Etheno-damaged DNA adducts such as 3,N4- ethenocytosine, N 2,3-ethenoguanine, and 1,N2-ethenoguanine are associated with carcinogenesis and cell death. These inevitable damages are counteracted by glycosylase enzymes, which cleave damaged nucleobases from DNA. Escherichia coli alkyl purine DNA glycosylase is the enzyme responsible for excising damaged etheno adducts from DNA in humans. In an effort to understand the intrinsic properties of these molecules, we examined gasphase acidity values and proton affinities (PA) of multiple sites of these molecules as well as equilibrium tautomerization and base pairing properties by quantum mechanical calculations. We also used calculations to compare... 

The relative stabilities and noncovalent interactions of the six low-lying energy tautomers of cytosine nucleobase with some biological anions (such as F-, Cl-, and CN-) have been investigated in gas phase by density functional theory (DFT) method in conjunction with 6-311++G (d,p) atomic basis set. Furthermore, to systematically investigate all possible tautomerisms from cytosine induced by proton transfer, we describe a study of structural tautomer interconversion in the gas phase and in a continuum solvent using DFT calculation. We carried out geometrical optimizations with the integral equation formalism of polarizable continuum (IEF-PCM) model to account for the solvent effect, and the... 

The reaction pathway (including the transition state) of ethylene addition to permanganate (MnO4-) in the presence of ethylene glycol (EG) has been qualitatively and quantitatively studied by means of B3LYP/6-311++G* theoretical analysis. Interestingly, by cluster formation of the EG with permanganate, oxidation reaction becomes thermodynamically and kinetically more favorable. The influences of electron-withdrawing as well as electron-donating substituents were also explored. Results of the quantum theory of atoms in molecules and natural bond orbital analyses revealed that [3 + 2] addition reaction of alkenes in the presence of EG as hydrogen bonding donor to MnO4- becomes more exothermic.... 

The energetics and kinetic energy barriers of vacancy/atom exchange in a 37-atom truncated octahedron Ag-Pt binary cluster in the Ag-rich range of compositions are investigated via a first-principles atomistic approach. The energy of the local minima obtained considering various distributions of a single vacancy and a few Pt atoms within the cluster and the energy barriers connecting them are evaluated using accurate density-functional calculations. The effects of the simultaneous presence of a vacancy and Pt atoms are found to be simply additive when their distances are larger than first-neighbors, whereas when they can be stabilizing at low Pt content due to the release of strain by the... 

One of the most popular constitutive rules that correlate the continuum and atomic properties in multi-scale models is the Cauchy-Born (CB) hypothesis. Based on this constitutive law of continuum media, it assumes that all atoms follow the deformation subjected to the boundary of crystal. In this paper, the validity and failure of CB hypothesis are investigated for the silicon nano-structure by comparison of the continuum and atomic properties. In the atomistic level, the stresses and position of atoms are calculated using the molecular dynamics (MD) simulation based on the Tersoff inter-atomic potential. The stresses and strains are compared between the atomistic and continuous media to... 

This paper has developed an axisymmetric laminar and turbulent two-phase flow solver to simulate pressure-swirl atomizers. Equations include the explicit algebraic Reynolds stress model, the Reynolds-averaged Navier-Stokes, and the level set equation. Applying a high-order compact upwind finite difference scheme with the level set equation being culminated to capture the interface between air-liquid two-phase flow and decreasing the mass conservation error in the level set equation. The results show that some recirculation zones are observed close to the wall in the swirl chamber and to the axis. This model can predict converting the Rankin vortex in the swirl chamber to the forced vortex in... 

We study stationary entanglement properties of an optomechanical system containing an atomic ensemble. We focus onto the case of the movable mirror strongly coupled to the cavity field through both radiation pressure and photothermal force. Exploiting a quantum Langevin equation approach we investigate the bipartite entanglement properties of various bipartite subsystems as well as stationary tripartite entanglement of the system. We particularly study robustness of the atom-mirror entanglement against temperature. We show that, even though the photothermal force is a dissipative force, it can significantly improve the cavity mediated atom-mirror entanglement  

The morphological manipulation and structural characterisation of TiO 2-MgO binary system by an aqueous particulate sol-gel route were reported. Different crystal structures including pure MgTiO 3, mixtures of MgTiO 3 and TiO 2 and mixtures of MgTiO 3 and Mg 2TiO 4 were tailored by controlling Mg:Ti molar ratio and annealing temperatures as the processing parameters. X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) revealed that all compounds crystallised at the low temperature of 500 °C. Furthermore, it was found that the average crystallite size of the compounds depends upon the Mg:Ti molar ratio as well as the annealing temperature, being in the range 3-5 nm at... 

Enhanced Oil Recovery techniques are gaining more attention worldwide as the proved oil reserves are declining and the oil price is hiking. Although many giant oil reservoirs in the world were already screened for EOR processes, the main challenges such as low sweep efficiency, costly techniques, possible formation damages, transportation of huge amounts of EOR agents to the fields especially for offshore cases, analyzing micro-scale multi-phase flow in the rock to the large scale tests and the lack of analyzing tools in traditional experimental works, hinder the proposed EOR processes. Our past experiences on using nanotechnology to the upstream cases, especially EOR processes, revealed... 

The optimized minimum-energy geometries of different macrocyclic amines and their protonated structures were determined by using ab initio and density functional theory (DFT) calculations. All the gas phase optimizations and energy calculations were performed at the DFT/B3LYP/6-311++G(d,p) level of theory. The HF/6-31 + G(d,p) level was used for all single point calculations in the solution phase. Geometry optimizations indicate that the most stable structures are stabilized by intramolecular hydrogen bonds. The proton affinity (PA) of macrocyclic amines is controlled by the strength of intramolecular hydrogen bonds of macrocyclic amines. These hydrogen bonds strongly influence the basicity... 

The synthesis of modified versions of deoxyribonucleic acid is an area that is receiving much attention. The replacement of the nitrogen atom on the nucleobases with boron atom has provided insight into deoxyribonucleic acid and ribonucleic acid stability, recognition, and replication at the atomic level. In the present research, we investigated a detailed density functional theory study of the structural, tautomeric, base-pairing ability, bond dissociation energy, and electronic properties of two boron analogues (i.e., boron substitutions at 4-position and 5-position of uracil) of uracil nucleobase. The effects of these modifications on theirs acid-base properties have been considered. Our... 

Arms bearing ureido-pyrimidinone functional groups with self-association capability (through quadruple hydrogen bonds) were successfully grafted onto hydroxyapatite nanoparticles. The supramolecularly modified nanoparticles (nHApUPy) exhibited enhanced colloidal stability compared to the original hydroxyapatite nanoparticles and were uniformly dispersed in supramolecular polycaprolactone in PCL(UPy)2/HApUPy nanocomposites at different filler loadings. The combined atomic force microscopy, mechanical, and rheological analyses confirmed a high degree of compatibility of HApUPy nanoparticles with the polymer matrix. The temperature dependence of the supramolecular structure in PCL(UPy)2/HApUPy... 

Multi-walled carbon nanotubes decorated with Fe 3O 4 nanoparticles (Fe 3O 4NPs/MWCNT) were prepared and used to construct a novel biosensor for the simultaneous detection of adenine and guanine. The direct electro-oxidation of adenine and guanine on the modified electrode were investigated by linear sweep voltammetry. The results indicate a remarkable increase in the oxidation peak currents together with negative shift in the oxidation peak potentials for both adenine and guanine, in comparison to the bare glassy carbon electrode (GCE). The surface morphology and nature of the composite film deposited on GCE were characterized by transmission electron microscopy, atomic force microscopy,... 

The cation radicals of DNA constituents generated by the ionizing radiation initiate the alteration of the bases, which is one main type of cytotoxic DNA lesions. These cation radical spices are known for their role in producing nucleic acid strand break, and it is important to identify the cation radical formation at particular atomic site in these molecules so that the major pathway for the nucleic acid damage may be trapped. In the present study, we explored theoretically energetic, structural, and electronic properties of the possible radicals formed via proton atom abstraction at various sites of sugar part of deoxycytidine cation radical by employing density functional theory at...