Sharif Digital Repository

Particle transport and deposition in a channel flow with elliptic obstruction is studied. Numerical simulation of fluid flow is performed using two-dimensional lattice Boltzmann method, while one-way coupling Lagrangian method for particle tracking is used. Standard particles are injected in the inlet of the channel. Gravity, Drag force, Brownian forces, and the Saffman lift are considered in equation of particle motion. The influence of geometrical parameter, ellipse aspect ratio, is studied on dispersion and deposition of particles as well as the flow parameters, such as Reynolds number. In addition, the effect of particles size -particles of 0.01-10μm in diameter- on dispersion and... 

In aerospace applications structures weight is considered as a major performance parameter. One of the most effective manufacturing methods for weight reduction is superplastic forming. By this technique, not only the weight, but also the stress concentration, the cost, and the manufacturing time are noticeably reduced. Additionally, the components with complicated shapes could be formed in a single manufacturing step. Due to the wide demand for whiskers reinforced metal matrix composites (MMCs) in aerospace industries, many research works have been designed to extend the borders of superplastic forming to MMCs materials. In the present study, a 3-D symmetric micromechanical finite element... 

A pH-responsive drug delivery system based on core shell structure of mesoporous silica nanoparticle (MSN) and chitosan-PEG copolymer was prepared and characterized by Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), scanning electron microscope (SEM), and high-resolution transmission microscope (HR-TEM) techniques. In order to improve compatibility MSN and drug, mesoporous nanosilica was modified by 3-aminopropyl triethoxysilane. The release of erythromycin (a macrolide antibiotic) as a model drug was investigated in two pHs, 7.4 and 5.5  

Gas-phase acidities of nucleosides, combined with the knowledge of deprotonation sites, could improve our understanding of chemical reactions to biological systems. In this paper, we mainly focus our attention on the influence of cation coordination on acidities of multiple sites in cytosine nucleosides. The acidities of multiple sites in M +-L (where L represents cytosine nucleosides and M + is an alkali metal ion, including Li +, Na + and K +) complexes have been investigated theoretically, employing B3LY P6-311++G(d,p) basis sets. The geometrical characters, gas-phase acidities, sugar puckering and electronic properties of non-deprotonated and/or deprotonated complexes have been... 

Inverted pendulum (IP) has been broadly used to model locomotor systems. In this paper, we demonstrate that an IP-like model could simulate stable periodic handspring maneuvers with passive flight phases. The model is a 2-D symmetric rigid body which is merely controlled during the contact phase. To benefit from an open-loop sensorless strategy, the control policy is implemented only by an unvaried torque input. The system's dynamics is an example of nonlinear impulsive systems studied and analyzed by the Poincaré section method. The numerical results reveal that the stable periodic solutions are sufficiently robust for a broad range of the parameter space. © 2020 Elsevier Ltd  

In recent years, there has been increasing interest in damaged DNA and RNA nucleobases. These damaged nucleobases can cause DNA mutation, resulting in various diseases such as cancer. Alkylating agents are mutagenic and carcinogenic in a variety of prokaryotic and eukaryotic organisms. The present study employs density functional theory (DFT/B3LYP) with the 6-311++G(d,p) basis set to investigate the effect of chemical damage in O-alkyl pyrimidines such as O4-methylthymine, O2-methylcytosine and O 2-methylthymine. We compared the intrinsic properties, such as proton affinities, gas phase acidities, equilibrium tautomerization and nucleobase pair's hydrogen bonding properties, of these... 

Glutathione tripeptide (γ-glutamyl-cysteinyl-glycine) is a flexible molecule and its conformational energy landscape is strongly influenced by forming intramolecular hydrogen bond, its charge and the environment. This study employs DFT-B3LYP method with the 6-31+G (d,p) basis set to carry out conformational analysis of neutral, zwitterionic, cationic, and anionic forms of glutathione. In analyzing the structural characteristics of these structures, intramolecular hydrogen bonds were identified and characterized in details by topological parameters such as electron density ρ(r) and Laplacian of electron density Δ2 ρ(r) from Bader's atom in molecules theory. Charge transfer energies based on... 

Density functional theory (DFT) calculations were performed at the B3LYP level with a 6-311++G(d,p) basis set to systematically explore the geometrical multiplicity and binding strength for complexes formed by Li+, Na+, and K+ with cytidine and 2′-deoxycytidine. All computational studies indicate that the metal ion affinity (MIA) decreases from Li+ to Na+ and K+ for cytosine nucleosides. For example, for cytidine the affinity for the above metal ions are 79.5, 55.2, and 41.8 and for 2′-deoxycytidine, 82.8, 57.4, and 42.2 kcal/mol, respectively. It is also interesting to mention that linear correlations between calculated MIA values and the atomic numbers (Z) of the above metal ions were... 

Bromophenols are known as antioxidant radical scavengers for some biomolecules such as those in marine red alga. Full understanding of the role played by bromophenols requires detailed knowledge of the radical scavenging activities in probable pathways, a focus of ongoing research. To gain detailed insight into two suggested pathways, H-atom transfer and electron transfer, theoretical studies employing first principle quantum mechanical calculations have been carried out on selected bromophenols. Detailed investigation of the aforementioned routes revealed that upon H-atom abstraction or the electron transfer process, bromophenols cause an increase in radical species in which the unpaired... 

In this study synthesis of a drug delivery system (DDS) is described which has several merits over its counterparts. In order to synthesize this nano-carrier, graphene oxide nano-sheets are used to accommodate MCM-41 nanoparticles. Furthermore Fe3O4 nanoparticles are introduced to this nano-material to produce a traceable nanoparticle. Since cancerous tissues have lower pH than healthy tissues, pH-sensitive oligomers are attached to this nano-material. Finally the nano-carrier is wrapped by a biocompatible shell (PEGylated sodium alginate); this polymeric shell makes the DDS capable of a more controllable drug release. By measuring in vitro situation, ‘loading content%’... 

With the introduction of restructuring concepts to traditional power systems, a great deal of attention is given to the utilization of distributed generation. Since the integration of DG units has been known as an alternative for main grid as a resource for energy supply, the determination of optimal sizing and sitting is an important issue in the planning procedure of DG. This work presents a comprehensive multi-objective model for integration of distributed generations into a distribution network, regarding various technical, economical and environmental issues such as reduction of carbon dioxide emissions and investment & running costs while the bus voltages shall be kept within... 

In the present study the neutronic analysis of fuel assembly cluster of the HPLWR is discussed. Neutronic calculations are performed using WIMS-D4 and CITATION codes. Thermal-hydraulic code containing the properties and specifications of the fuel assembly of HPLWR is utilized. The calculated axial power in each selected control volume is used in the thermal-hydraulic code to get the properties of the fluid and fuel needed for further neutronic analysis. The process of coupling continues until convergence is achieved. Finally, the obtained neutronic results including axial power distribution, neutron flux, and power peaking factors are discussed in the present article  

A new flow model of high performance light water reactor (HPLWR) is discussed in the present study. HPLWR involves a negative density reactivity coefficient with high time delay. This factor decreases the stability of such reactors when transient and abnormal accidents happen. A new design for enhancing safety and efficiency in such reactors is presented. In the new design, the fluid passing through the moderator channels and the assembly gaps (known as a moderator) flows in channels detached from coolants. It is possible to control the moderator mass flux. Increasing or decreasing the moderator mass flux will modify the moderation capacity, which results in a change in the reactor power.... 

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... 

Interactions of α-D-glucose with gold, silver, and copper metal clusters are studied theoretically at the density functional theory (CAM-B3LYP) and MP2 levels of theory, using trimer clusters as simple catalytic models for metal particles as well as investigating the effect of cluster charge by studying the interactions of cationic and anionic gold clusters with glucose. The bonding between α-D-glucose and metal clusters occurs by two major bonding factors; the anchoring of M atoms (M = Cu, Ag, and Au) to the O atoms, and the unconventional M.H-O hydrogen bond. Depending on the charge of metal clusters, each of these bonds contributes significantly to the complexation. Binding energy... 

In the present research, two types of drug carriers based on mesoporous silica-coated magnetic graphene oxide, Fe3O4@GO@mSiO2, were synthesised and the pH-responsive behaviour for doxorubicin release was investigated. One type of the carrier was dendrimer-like multi ethylene amine grafted on Fe3O4@GO@mSiO2 and the other was dendrimer-like supramolecular polypseudorotaxane. Herein, α-cyclodextrin was used in the structure of supramolecular nanoparticles as a gatekeeper to inhibit the drug from escaping at neutral pH (the pH of healthy tissue). The drug release profile showed that the supramolecular nanocarrier was more sensitive to the pH changes. The content of drug release was about 100% at... 

Pulse Repetition Interval (PRI) Modulation Detection is an important subsystem of a typical electronic warfare support system. In this paper, a robust, fast, and well designed structure for detection of simple and complex PRI modulations based on statistical and sequential analysis of Pulse Repetition Interval (PRI) is proposed. Accuracy and robustness of the technique against electromagnetic noise are demonstrated via simulations  

Histidine as a natural amino acid is found to be biologically important and is known to function as a nucleophile or enzyme co-factor, or in proton transfer process. The properties of gaseous aromatic amino acid histidine depend on the structural forms it may take in gas-phase. Ab initio method has been used to characterize the gas-phase conformer/tautomers of histidine. Wide range of possible structures for histidine was surveyed at the MM level, and then the geometries of the unique conformers were refined at the B3LYP/6-311++G (d,p) levels. At this theoretical level, 25 conformers were located for both tautomers of histidine i.e., His [NπH] and His [NτH]. The MM level provides a poor... 

To address sustainability challenges appeared in today's power grids, it is essential for emerging demand control paradigm to be adapted more to the lifestyle of the customers. In this paper, due to the ever-growing interconnectivity of the grids, a distributed Commodity Market (CM) framework is proposed in which intelligent agents embedded inside of customers want to maximize their preferred welfare through real-time demand of power from an energy market. Since there is not a comprehensive model for the grids, utilizing Reinforcement Learning (RL) proves that the global optimal performance is achieved in the Nash Equilibrium (NE) of the proposed framework. This solution not only maximizes... 

In this paper, a new control strategy for optimal attitude tracking control of a multivariable satellite system has been presented. The approach is based on Radial Basis Function Neural Network (RBFNN) and classical PD Controller for its initial stabilization. It is shown how the network can be employed as a multivariable self- organizing and self learning controller in conjunction with a PD controller for attitude control of a satellite. By using four reaction wheels and quaternion for kinematics representation, the attitude dynamics of the satellite has been presented. In contrast to the previous classical approaches, it is shown how this controller can be carried out in an on-line manner...