Sharif Digital Repository

The main concern in Molecular Dynamics (MD) simulations is the computational cost, and coarse-graining methods accelerate simulations by reducing the degrees of freedom in the system. Yet, the utilization of these methods should be carefully followed. In this paper, we presented an energy-based coarse-graining method for Tersoff and Stillinger-Weber potential functions. The presented coarse-graining method is based on the domain mapping and modification of potential function. The focus of this paper is on Carbon and Silicon materials; however, this method can be applied to model other materials for which Tersoff and Stillinger-Weber potentials are defined. This method has been validated by... 

The nitrate-citrate gel exhibits auto-catalytic behavior, which can be used to synthesize nanocrystalline YIG powders. In this study, yttrium iron garnet (Y3Fe5O12) nanocrystalline powders were prepared by a sol-gel auto-combustion process. The influence of metal nitrates to citric acid molar ratio (MN/CA) of the precursor solution on the combustion behavior and crystallite size of synthesized powders was investigated by scanning electron microscopy (SEM), thermal analyses (DTA/TGA) and X-ray diffraction (XRD). The results show that with increasing MN/CA value, the combustion rate increases and the single-phase YIG forms at a higher temperature. The crystallite size of the single phase YIG... 

In this paper we follow two approaches in optimal nonlinear control of a snake-like robot. After deriving the dynamic equations of motion using Gibbs-Appell method, reducing these equations, and some assumptions, feedback-linearization method was used to linearize the nonlinear system. The obtained controller is used in simulations to control robot to track a desired line, with minimum required torques. Two goals are desired. First the robot's head is expected to track a distinct line with a given speed. And next, tracking the serpenoid curve is desired. The simulation results prove the controller efficiency. The robustness of the designed controller is shown by comparing the torques with... 

Nanocrystalline Y3-xMMxFe5O12 powders (MM denotes Misch-metal, x = 0.0, 0.25, 0.5, 0.75, and 1.0) were synthesized by a sol-gel combustion method. Magnetic properties and crystalline structures were investigated using X-ray diffraction (XRD), a vibrating sample magnetometer (VSM), and a scanning electron microscope. The XRD patterns showed that the single-phase garnet of Y3-xMMxFe5O12 was formed at x values ≤ 1.0. The saturation magnetization of powders increased with decreasing MM content and reached the maximum value at Y3 Fe5O12. The crystallite size of powders calcined at 800°C for 3 h was in the range of 38-53 nm. © 2008 American Ceramic Society  

The nitrate-citrate gels exhibit auto-catalytic behavior, which can be used to synthesize the nanocrystalline YIG powders. In this study yttrium iron garnet (Y3Fe5O12) nanocrystalline powders were prepared by a sol-gel auto-combustion process. The influence of pH value of the precursor solution on the combustion behavior and the garnet phase formation of synthesized powders were investigated by scanning electron microscopy (SEM), thermal analysis (DTA/TGA), infrared (IR) spectroscopy and X-ray diffraction technique (XRD). The results show that with increasing pH value, the combustion rate increases. The as-burnt powder prepared with pH 1 yielded a single phase YIG after calcination at 800... 

Analysis of thermal noise in switched-capacitor multi-bit gain-stages used in low-voltage high-resolution pipeline analog-to-digital converters is presented. The analytical expression obtained for the input referred noise power, which should be considered in the design procedure, is general for any number of bits being resolved and shows that the noise power is decreased when more bits are resolved in the stage. © 2003 IEEE  

Recently, hybrid graphene–quantum dot systems have attracted increasing attention for the next-generation optoelectronic devices such as ultrafast photo-detectors and solar energy harvesting. In this paper, a novel, one-step, reproducible, and solution-processed method is introduced to prepare hybrid graphene–PbS colloids by employing supercritical ethanol. In the hybrid nanocomposite, PbS quantum dots (~3 nm) are decorated on the reduced graphene oxide (rGO) nanosheets (~1 nm thickness and less than 1 micron lengths). By employing X-ray photoelectron and Raman and infrared spectroscopy techniques, it is shown that the rGO nanosheets are bonded to PbS nanocrystals through carboxylic bonds.... 

Modeling of High Purity Germanium (HPGe) detector on a wide energy range is important in gamma-ray spectroscopy. The precisely modeled detector can be used for proton-induced prompt gamma-ray spectroscopy. In this work, we used both the gamma-rays of calibration sources and prompt gamma-rays emitted in proton capture reactions to model a coaxial p-type HPGe detector using Geant4 Monte Carlo simulation for the gamma-ray energy range of 59–10764 keV. The calibration sources were 137Cs, 241Am, 60Co, 152Eu, and 133Ba, while the prompt gamma-rays were due to the gamma-ray cascades following the 27Al(p,γ)28Si reaction capture at the resonant energies of 992, 1317 and 2483 keV, as well as the... 

Musculoskeletal models represent spinal motion segments by spherical joints/beams with linear/nonlinear properties placed at various locations. We investigated the fidelity of these simplified models (i.e., spherical joints with/without rotational springs and beams considering nonlinear/linear properties) in predicting kinematics of the ligamentous spine in comparison with a detailed finite element (FE) model while considering various anterior-posterior joint placements. Using the simplified models with different joint offsets in a subject-specific musculoskeletal model, we computed local spinal forces during forward flexion and compared results with intradiscal pressure measurements. In... 

Musculoskeletal models represent spinal motion segments by spherical joints/beams with linear/nonlinear properties placed at various locations. We investigated the fidelity of these simplified models (i.e., spherical joints with/without rotational springs and beams considering nonlinear/linear properties) in predicting kinematics of the ligamentous spine in comparison with a detailed finite element (FE) model while considering various anterior-posterior joint placements. Using the simplified models with different joint offsets in a subject-specific musculoskeletal model, we computed local spinal forces during forward flexion and compared results with intradiscal pressure measurements. In... 

Kinetics of oxidation of MgO-C refractories was investigated by shrinking core modeling of the gas-solid reactions taking place during heating the porous materials to the high temperatures. Samples containing 4.5-17 wt pct graphite were isothermally oxidized at 1000-1350°C. Weight loss data was compared with predictions of the model. A mixed 2-stage mechanism comprised of pore diffusion plus boundary layer gas transfer was shown to generally control the oxidation rate. Pore diffusion was however more effective, especially at graphite contents lower than 10 wt pct under forced convection blowing of the air. Model calculations showed that effective gas diffusion coefficients were in the range... 

In the current study, two series of antimicrobial dressings conjugated with silver sulfadiazine (SSD) and silver nanoparticles (AgNPs) were developed and evaluated for chronic wound healing. Highly porous polycaprolactone (PCL)/polyvinyl alcohol (PVA) nanofibers were loaded with different concentrations of SSD or AgNPs and compared comprehensively in vitro and in vivo. SSD and AgNPs indicated a strong and equal antimicrobial activity against S. aureus. However, SSD had more toxicity against fibroblast cells over one week in vitro culture. An in vivo model of wound healing on male Wistar rats was developed with a full thickness wound. All the wound dressings indicated enough flexibility and... 

Purpose: Triple-negative breast cancer (TNBC) is characterized by high mortality rate, and its clinical management is difficult and complex. Therefore, there is a need for extensive efforts aimed at accelerating the discovery of novel therapies for TNBC. CYP4Z1 has been implicated in the development of breast cancer. The current study aimed at characterizing the expression of CYP4Z1 on TNBC. Materials and Methods: Using immunohistochemistry, CYP4Z1 expression was evaluated on 122 TNBC samples, four samples of breast cancers expressing ER, PR, and HER-2, and four samples of normal breast tissues. The association between the enzyme and various histopathological features and survival of... 

The effects of laser field and laser pulse width on the dissociation probability of C-H bond of CH4 have been investigated. Calculation of time dependent Schrödinger equation by grid spectral method is carried out and it is produced optimistic results in comparison to the earlier Quasi-classical calculations. The results show that there is an excellent match with experimental data. In this work, a number of results in the emerging field of laser with intensity of I = 8 × 1013 W cm-2 and pulse duration of 100 fs are presented. The present modulated field leads to more than 20% improvement in the dissociation probability  

ZnO/CuO nanofibers, with different CuO concentrations, were fabricated by one-step electrospinning of the polymer precursor and annealing in air. Scanning electron microscopy (SEM) showed smooth and beadless morphology for the synthesized nanofibers, while X-ray diffraction (XRD) analysis revealed formation of hexagonal and monoclinic crystalline structure phases for ZnO and CuO nanofibers, respectively. X-ray photoelectron spectroscopy (XPS) analysis confirmed the presence of CuO on the surface of ZnO nanofibers. For further confirming the formation of chemical bonds, Fourier transform infrared (FT-IR) spectroscopy was employed. The effect of Cu contents in the overall electronic band... 

In budding yeast, the 3′ end processing of mRNA and the coupled termination of transcription by RNAPII requires the CF IA complex. We have earlier demonstrated a role for the Clp1 subunit of this complex in termination and promoter-associated transcription of CHA1. To assess the generality of the observed function of Clp1 in transcription, we tested the effect of Clp1 on transcription on a genomewide scale using the Global Run-On-Seq (GRO-Seq) approach. GRO-Seq analysis showed the polymerase reading through the termination signal in the downstream region of highly transcribed genes in a temperature-sensitive mutant of Clp1 at elevated temperature. No such terminator readthrough was observed... 

Network Survivability is defined as the ability of a network to support the committed Quality of Services (QoS) continuously in the presence of different failure scenarios. Both availability and performance degradation of a system in presence of failure are integral components of survivability evaluation. Therefore, a composite model is presented for network survivability that includes system availability analysis to find out the cost due to system downtime, and system failure impact analysis to find out the transient performance degradation when failure occurs. A new analytical technique is presented to evaluate the excess loss due to failure (ELF) as the transient performance degradation... 

In this work, an attempt was made to improve the distribution of CNTs in CNT/alumina nanocomposites. The composite powders containing 1 and 3vol% of CNTs were produced and calcined at 500°C for 2h. Surface coating with boehmite nanoparticles was used to improve CNT distribution in alumina matrix. Calcined powders were shaped into compacted samples by cold isostatic pressing at 180MPa and sintered at 1600°C for 2h in flowing gas atmosphere (95%Ar+5%H2). Phase analysis of the calcined composite powders showed complete transformation of boehmite into gamma-alumina. The maximum flexural strength was 465±31MPa corresponding to addition of 1vol% CNTs. Evaluating the fracture toughness via DCM... 

The effects of SiO 2 and K 2O were investigated on the glass forming ability (GFA) and structural characteristics of CaOTiO 2P 2O 5 system. Differential thermal analyzer (DTA), X-ray diffraction (XRD), scanning electron microscopy (SEM), FT-IR and 31P magic angle spinning NMR methods were applied for characterizations of the system. Unwanted crystallization in the initial three components base glass composition was observed by adding SiO 2 and crystalline phases such as TiP 2O 7, rutile (TiO 2) and cristobalite (SiO 2) were formed in it. The results showed that K 2O prevents crystallization of glasses and promotes the formation of glass. FT-IR and X-ray diffraction showed that the addition... 

Most part of Iran is dominated by arid and semi-arid areas due to low annual rainfall. The need for production of fresh water from brackish water is considerably high, especially in dry regions. In this study 1 month daily-based experimental data from a solar still site has been reported. The technical and operational problems of this site which finally contributed to the total cease of the site are described. Then a detailed analysis is investigated on progress of a prototype which constructed in order to solve the site's problems. The results of 1 month of experimental data of the final design showed that the last prototype could be used to solve the current problems of the site. The...