Sharif Digital Repository

A quantum modeling of the CO adsorption on illuminated anatase TiO2 (0 0 1) is presented. The calculated adsorption energy and geometries of illuminated case are compared with the ground state case. The calculations were achieved by using DFT formalism and the BH and HLYP. Upon photoexcitation, an electron-hole pair is generated. Comparing of natural population in the ground state and the exited state, shows that an electron is trapped in a Ti4+ ion and a hole is localized in an oxygen ion. The photoelectron helps generation of a CO2 molecule on the TiO2 surface. As shown by optimization of these systems, the CO molecule adsorbed vertically on the TiO2 (0 0 1) surface in the ground state... 

The geometries of the complexes of Be 2+, Mg 2+, and Ca 2+ metal cations with borazine ring were studied. The complexes were optimized at the B3LYP level and the 6-311++G(d,p) basis set. Then, the interaction energies corrected by basis set super position error were calculated in the same level. The results show that interaction energy is strongly dependent on the charge-to-size ratio of the cation. Therefore, Be 2+ cation has the most interaction energy value with respect to Mg 2+ and Ca 2+ metal cations. Natural bond orbital analysis was performed to calculate the charge transfer and natural population analysis of the complexes. Quantum theory of atoms in molecules was also applied to... 

The nature of alumazine⋯M (M = Li+, Na+, K+, Be2+, Mg2+, AND Ca2+) interactions was studied by ab initio calculations. The interaction energies were calculated at MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) level. The calculations suggest that the size and charge of cation are two important factors that affect the interaction energy, charge transfer values and the variation in aromaticity of alumazine ring upon complexation. The theory of atoms in molecules (AIM) and natural bond orbital (NBO) analyses of complexes indicate that the variation of densities and the extent of charge shifts upon complexation correlate well with the obtained interaction energies. Finally, nucleus independent chemical... 

Hydrogen bonding interactions between thymine nucleobase and 2'-deoxythymidine nucleoside (dT) with some biological anions such as F - (fluoride), Cl - (chloride), OH - (hydroxide), and NO 3 - (nitrate) have been explored theoretically. In this study, complexes have been studied by density functional theory (B3LYP method and 6-311++G (d,p) basis set). The relevant geometries, energies, and characteristics of hydrogen bonds (H-bonds) have been systematically investigated. There is a correlation between interaction energy and proton affinity for complexes of thymine nucleobase. The nature of all the interactions has been analyzed by means of the natural bonding orbital (NBO) and quantum theory... 

In this paper, we propose a theoretical framework for cooperative abnormality detection and localization systems by exploiting molecular communication setup. The system consists of mobile sensors in a fluidic medium, which are injected into the medium to search the environment for abnormality. Some fusion centers (FC) are placed at specific locations in the medium, which absorb all sensors arrived at their locations, and by observing its state, each FC decides on the abnormality existence and/or its location. To reduce the effects of sensor imperfection, we propose a scheme where the sensors release some molecules (i.e., markers) into the medium after they sense an abnormality. If the goal... 

The fabrication of ITO-capped WO3 nanowires associated with their bio-sensing properties in field-effect transistor diagnostics basis as a biosensor has been reported. The bio-sensing property for manipulated nanowires elucidated that the grown nanostructures were very sensitive to protein. The ITO-capped WO3 nanowires biosensor showed an intensive bio-sensing activity against reliable protein. Polylysine strongly charged bio-molecule was applied as model system to demonstrate the implementation of materialized biosensor. The employed sensing mechanism was ‘label-free’ and depended on bio-molecule’s intrinsic charge. For nanowires synthesis, the vapor–liquid–solid mechanism was used.... 

In this study, drastic influence of the intramolecular cation-π interaction on the basicity of selected amines has been considered. The optimized minimum energy geometries of different studied amines and their protonated structures were determined by using DFT calculations at the B3LYP/6-311++G(d,p) level of theory. Geometry optimizations indicate that the most stable structures of protonated amines are stabilized by intramolecular cation-π interaction. The proton affinity (PA) of selected amines is controlled by the strength of intramolecular cation-π interaction of ammonium with aromatic ring. These cation-π interactions strongly influence the basicity of amines. Natural bond orbital (NBO)... 

This study aims to elucidate the impact of salinity on the interactions governing the adsorption of polar aromatic oil compounds onto calcite. To this end, molecular dynamics simulations were employed to assess adsorption of a model polar organic molecule (deprotonated benzoic acid, benzoate) on the calcite surface in NaCl brines of different concentration levels, namely, deionized water (DW), low-salinity water (LS, 5000 ppm), and sea water (SW; 45,000 ppm). Calcite was found to be completely covered by several well-ordered water layers. The top hydration layer is very compact and prevents direct adsorption of benzoates onto the substrate. Instead, Na+ ions form a distinct positively... 

This paper deals with the study of the small scale effect on the pull-in instability of nano-switches subjected to electrostatic and intermolecular forces. Using Eringen's nonlocal elasticity theory, the nonlocal Euler-Bernoulli beam model is derived through virtual displacement principle. The static governing equation which is extremely nonlinear due to the intermolecular and electrostatic attraction forces is solved numerically by differential quadrature method. The accuracy of the present method is verified by comparing the obtained results with the finite difference method and those in the literatures and very good agreement is obtained. Finally a comprehensive study is carried out to... 

The effects of liquid environment on nucleation, growth and aggregation of gold nanoparticles were studied. Gold nanoparticles were prepared by pulsed laser ablation in deionised water with various concentrations of ethanol and also in pure ethanol. UV/visible extinction and TEM observations were employed for characterization of optical properties and particle sizes respectively. Preparation in water results in smaller size, shorter wavelength of maximum extinction and stable solution with an average size of 6 nm. Nanoparticles in solution with low concentration ethanol up to 20 vol% are very similar to those prepared in water. In the mixture of deionised water and 40 up to 80 vol% ethanol,... 

The optimum convolution of dual short pulse for producing the maximum wakefield and the highest dissociation probability of CH4 has been investigated. By using three fundamental shapes of pulses though four different arrangements, the generated wake are considered in plasma. It is found that when the first and second pulses were rectangular-triangular and sinusoidal pulse shapes, respectively, the resultant wakefield amplitude is the highest. This effect opens up a new novel way by pulse shaping mechanism in the photo dissociation dynamics of molecules and controlling of chemical reactions in the desired channels by short pulse intense lasers for reducing the computation time of genetic... 

In this study, the mechanisms of passing water and salt ions through nanoporous single-layer graphene membrane are simulated using classical molecular dynamics. The effects of functional groups placed in nanopores and feed water's salt concentration on water desalination are investigated. In order to understand the role of functional groups in desalination process, Methyl, Ethyl and a combination of Fluorine and Hydrogen molecules are distributed around the nanopores. In all cases, different number of functional molecules is employed in order to find an optimum distribution of the groups at hand. The results show that an appropriate distribution of Alkyl groups can properly stop the salt... 

Dynamic behavior of fluid-fluid interactions can potentially affect the performance of any enhanced oil recovery (EOR) process including low salinity water flooding. In this work, dynamic interfacial tension (IFT) of crude-oil/brine system is measured in a wide range of salinity of sea water (SW), from 50-time diluted sea water (SW50D) to 2-time concentrated sea water (SW2C). Contrary to the most of published IFT trends in the literature, for the system under investigation here, as the brine salinity increases the crude-oil/brine IFT reduces, which cannot be explained using the existing theories. The lack of a physical model to explain the observed phenomena was the motivation to develop a... 

Reduced graphene oxide (RGO) was used to improve the hydrogen sensing properties of Pd and Pt-decorated TiO2 nanoparticles by facile production routes. The TiO2 nanoparticles were synthesized by sol-gel method and coupled on GO sheets via a photoreduction process. The Pd or Pt nanoparticles were decorated on the TiO2/RGO hybrid structures by chemical reduction. X-ray photoelectron spectroscopy demonstrated that GO reduction is done by the TiO2 nanoparticles and Ti-C bonds are formed between the TiO2 and the RGO sheets as well. Gas sensing was studied with different concentrations of hydrogen ranging from 100 to 10,000 ppm at various temperatures. High sensitivity (92%) and fast response time... 

In the present work, an efficient method is theoretically investigated for extending high-order harmonics and ultrashort attosecond pulse generation in N2 and CO molecules by using the time-dependent density functional theory approach. Our results show that by utilizing chirped laser field in the presence of a low frequency field, not only is the harmonic cutoff extended remarkably but also the single short quantum trajectory is selected to contribute to the harmonic spectra. When a low frequency field is added to the two-color chirped laser field, the long quantum trajectories are suppressed and only the short quantum trajectories contribute to the higher harmonic emission mechanism. As a... 

Diffusion imaging with confinement tensor (DICT) is a new model that employs a tensorial representation of the geometry confining the movements of water molecules. The model differs substantially from the commonly employed diffusion tensor imaging (DTI) technique even at small diffusion weightings when the dependence of the signal on the timing parameters of the pulse sequence is concerned. In this work, we assess the accuracy of the two models on a data set acquired from an excised monkey brain. The publicly available data set features differing values for diffusion pulse duration and separation. Our results indicate that the normalized mean squared error is reduced in an overwhelming... 

Magnetite (Fe3O4) nanostructures with different morphologies including uniform nanoparticles, magnetic beads and nanorods were synthesized via a co-precipitation method. The synthesis process was performed at various temperatures in the presence of polyvinyl alcohol (PVA) at different concentrations. It is shown that small amounts of PVA act as a template in hot water (70 °C), leading to the oriented growth of Fe3O4 nanorods, which was confirmed by selected area electron diffraction. Individually coated magnetite nanoparticles and magnetic beads were formed at a relatively lower temperature of 30 °C in the folded polymer molecules due to the thermo-physical properties of PVA. When a moderate... 

Superparamagnetic Iron Oxide Nanoparticles (SPIONs) were synthesized and coated with pseudopolyrotaxanes (PPRs) and proposed as a novel hybrid nanostructure for medical imaging and drug delivery. PPRs were prepared by addition of α-cyclodextrin rings to functionalized polyethylene glycol (PEG) chain with hydrophobic triazine end-groups. Non-covalent interactions between SPIONs and PPRs led to the assembly of SPIONs@PRs hybrid nanomaterials. Measurements of the 1H Nuclear Magnetic Resonance (NMR) relaxation times T1 and T2 allowed us to determine the NMR dispersion profiles. Comparison between our SPIONs@PRs hybrid nano-compound and the commercial SPION compound, Endorem®, showed a higher... 

Metal-organic frameworks (MOFs) biocompatible systems can host enzymes/bacteria/viruses. Herein we synthesized a series of fatty acid amide hydrolase (FAAH)-decorated UiO-66-NH2 based on Citrus tangerine leaf extract for drug delivery and biosensor applications. Five chemically manipulated FAAH-like benzamides were localized on the UiO-66-NH2 surface with physical interactions. Comprehensive cellular and molecular analyses were conducted on HEK-293, HeLa, HepG2, PC12, MCF-7, and HT-29 cell lines (cytotoxicity assessment after 24 and 48 h). MTT results proved above 95 and 50% relative cell viability in the absence and presence of the drug, respectively. A complete targeted drug-releasing... 

Owing to the exceptional properties of graphene and the crucial role of substrate on the performance of electrochemical biosensors, several graphene-based hybrid structures have recently emerged, yielding improved selectivity and sensitivity. To date, most of the reported biosensors utilize solution-driven graphene flakes with drawbacks of low conductivity (due to high inter-junction contact resistant) and structural fragility. Herein, we present a conductive three-dimensional CeO2 semiconductor nanoparticles/graphene nanocomposite, as a platform for sensitive detection of hydrogen peroxide, an important molecule in fundamental biological processes. The 3D conductive graphene architecture is...