Sharif Digital Repository

When alkyl chains with electron-donating properties are bonded to heterocyclic rings in polycyclic aromatic hydrocarbons, a certain class of molecules is formed. These molecules become protonated in some industries as a result of their intimate contact with the acidic aqueous phase. However, little attention has been paid to the protonation of these molecules. The purpose of this article was to use computational methods to predict and characterize the final protonated states of these molecules. This study considered three distinct types of these molecules. DFT method was used to determine the most likely proton-accepting sites for the molecules, followed by optimization of their protonated... 

Underground hydrogen storage has been the subject of extensive research recently. Hydrogen diffusion coefficient into brine critically affects hydrogen loss. However, the available data pertain to hydrogen diffusivity in pure water or NaCl solutions, with rare interpretations of temperature and salinity effects. In this paper, molecular dynamics simulations at realistic conditions were conducted to calculate these coefficients in various brines, particularly those containing divalent salts. The results indicate lower diffusivities at higher salinities and lower temperatures, the value being 7.29 × 10−9 m2/s at 323 K, increasing to 10.2 × 10−9 m2/s at 353 K for 1 molal NaCl solution. The... 

In this paper, we study theoretically the generation of high repetition rate short pulses using fiber optical parametric amplification. We show that the pulse shape and duration depend on the signal location relatively to the pump frequency. We demonstrate that in order to get the shortest pulse width, the signal must be located at one of the extremities of the gain spectrum associated with the pump peak power. We derive the analytical expression of the pulse shape in this case and compare it to the exponential gain regime case. Using numerical simulations, we also analyze the impact of walk-off and pump phase modulation that is required to suppress Stimulated Brillouin Scattering and derive... 

This paper reports a polarization controllable and angle-insensitive perfect metamaterial absorber (PMA). The proposed PMA consists of periodically arranged asymmetric omega-shaped resonators made of metallic copper. The absorptivity was analyzed considering the microwave C-band from 4 GHz to 8 GHz. The proposed PMA shows an absorption peak with almost 100% absorptivity at 6.2 GHz. Also, wideband negative index of refraction is observed. Further, the absorber is inspected for the different rotation angles of the top metasurface (omega-shaped ring) along the optical axis, and obliquity of incidence angle for both TE and TM polarized waves. Moreover, surface electric field and surface current... 

Recent research efforts were made to investigate botanical bactericides as an intervention tool for citrus canker. Five botanical extracts (Eruca vesicaria, Eucalyptus globulus, Trigonella foenum-graecum, Nigella sativa, and Citrullus colocynthis) were evaluated at three different concentrations (0.25%, 0.5%, and 0.75%) against Xanthomonas citri pv. citri under in vitro conditions. Among all treatments, two effective plant extracts, alone and in combinations, were assessed at three different time points (7 days, 14 days, 21 days) under greenhouse conditions. In vitro and greenhouse experiments were conducted under a Completely Randomized Design. Results showed that C. colocynthis expressed... 

In cloud computing, services play key roles. Services are well defined and autonomous components. Nowadays, the demand of using Fuzzy inference as a service is increasing in the domain of complex and critical systems. In such systems, along with the development of the software, the cost of detecting and fixing software defects increases. Therefore, using formal methods, which provide clear, concise, and mathematical interpretation of the system, is crucial for the design of these Fuzzy systems. To obtain this goal, we introduce the Fuzzy Inference Cloud Service (FICS) and propose a novel discipline for formal modeling of the FICS. The FICS provides the service of Fuzzy inference to the... 

The mixed nano-ferrites materials Cu0.6Zn0.4HoxFe2−xO4 (0.00 ≤ x ≤ 0.12) were prepared via the sol–gel auto combustion technique. The TGA curve established the annealing temperature (500 °C) for phase formation. The single exothermic peak on the DSC plot occurred at 341 °C temperature. XRD patterns of these nano ferrites verified single phase formation of the FCC cubic structure. The lattice constant a was increased from 8.4244 to 8.4419 Å and then its value decreased to 8.4319 Å. Crystallite size was found in the range of 7 to 16 nm. The surface morphology of the samples was observed from the scanning electron microscope (SEM) images. The grain size was found within the range of 90 nm to... 

The mixed nano-ferrites materials Cu0.6Zn0.4HoxFe2−xO4 (0.00 ≤ x ≤ 0.12) were prepared via the sol–gel auto combustion technique. The TGA curve established the annealing temperature (500 °C) for phase formation. The single exothermic peak on the DSC plot occurred at 341 °C temperature. XRD patterns of these nano ferrites verified single phase formation of the FCC cubic structure. The lattice constant a was increased from 8.4244 to 8.4419 Å and then its value decreased to 8.4319 Å. Crystallite size was found in the range of 7 to 16 nm. The surface morphology of the samples was observed from the scanning electron microscope (SEM) images. The grain size was found within the range of 90 nm to... 

In the study presented herein, a simple method for laboratory calcite cementation of a reconstituted gravelly sand was presented. This method was used to prepare cemented gravelly sand specimens, which have similar natural characteristics to alluvial deposit of the city of Tehran. The formation and distribution of calcite bonds, as well as the effectiveness of the presented calcite cementation method in increasing interparticle cohesion, as observed in weakly to moderately cemented soil in Tehran, were evaluated by means of chemical analysis, X-ray diffraction technique, and unconfined compressive strength tests. The cementation technique was used to prepare triaxial specimens with calcite... 

Machine-to-Machine (M2M) communication is an important type of communication in the Internet-of-Things (IoT). How to send data in these high-density communications using relay selection can help improve the performance of this type of communication in various applications. In addition, the possibility of simultaneous use of different Radio Frequency (RF) interfaces helps to use the spectrum more efficiently. In this work, we try to further use machine communication RF equipment and improve the average data rate of networks in some applications such as the IoT, which have their own bandwidth requirements. Therefore, we provide an optimization algorithm for relay selection as well as the... 

The development of new technologies has confronted the entire domain of science and industry with issues of big data's scalability as well as its integration with the purpose of forecasting analytics in its life cycle. In predictive analytics, the forecast of near-future and recent past - or in other words, the now-casting - is the continuous study of real-time events and constantly updated where it considers eventuality. So, it is necessary to consider the highly data-driven technologies and to use new methods of analysis, like machine learning and visualization tools, with the ability of interaction and connection to different data resources with varieties of data regarding the type of big... 

Norouzak oil seeds that are the source of bio-diesel (Norouzak) fuel grow mostly in Gonabad and Kashmar located in Khorasan, north east of Iran. Spray characteristics of Norouzak bio-diesel have been experimentally and theoretically studied in this work. Norouzak fuel is added to the conventional diesel fuel, and mixture formations of several blends have been investigated and compared with each other. Moreover, by varying ambient and injection conditions, behaviors of spray of different blends have been explored. Microscopic and macroscopic properties of spray such as Sauter Mean Diameter (SMD), Ohnesorge number, spray tip penetration, spray cone angle, spray projected area and volume have... 

Norouzak oil seeds that are the source of bio-diesel (Norouzak) fuel grow mostly in Gonabad and Kashmar located in Khorasan, north east of Iran. Spray characteristics of Norouzak bio-diesel have been experimentally and theoretically studied in this work. Norouzak fuel is added to the conventional diesel fuel, and mixture formations of several blends have been investigated and compared with each other. Moreover, by varying ambient and injection conditions, behaviors of spray of different blends have been explored. Microscopic and macroscopic properties of spray such as Sauter Mean Diameter (SMD), Ohnesorge number, spray tip penetration, spray cone angle, spray projected area and volume have... 

In the present work, the spray characteristics of bio-ethanol and its blends have been experimentally and theoretically investigated. To have a comprehensive study, the effects of ambient condition and injection pressure on the spray of different blends have been considered. Macroscopic and microscopic characteristics of spray such as tip penetration length, cone angle, projected area, volume, Sauter Mean Diameter (SMD), and Ohnesorge number are investigated precisely. Besides, air entrainment and atomization analyses have been carried out to improve mixture formation process. Using curve fitting and least squares method, theoretical correlations have been suggested in such a way to predict... 

Process lifecycle has several stages, including process design covered in multiple stages. Process economics is a vital factor in finalizing the process design. Besides economics, inherent safety is an important concept contributing to sustainable process design generation. The inherent safety concept has been applied via equipment characteristics for individual equipment. Since a method considering inherent safety with equipment aspects and process economics has not been available, therefore, a new method has been proposed, namely sustainable process design for heat exchanger network (SPDHEN), to integrate inherent safety, equipment aspects, and process economics. SPDHEN uses indexing to... 

The viscoelastic properties of bone significantly influence the mechanical stability of bone-screw complex. This study aims to evaluate the changes in stiffness of a bone-screw model under different bending displacements and pre-stress conditions over time. Using a finite element model, we applied bending displacements of 12,24, and 48 μm were applied to the head of the screw. The stiffness was predicted at time intervals of 1,61,121, and 181 seconds to assess the impact of stress relaxation. The bone was modeled with viscoelastic properties, and the screw was considered rigid. The results showed a decrease in stiffness with increasing displacement. At 12 μ m, the initial stiffness was... 

Objective: To determine the motor-behavioral and neural correlates of putative functional common variants in the sodium-channel NaV1.8 encoding gene (SCN10A) in vivo in patients with multiple sclerosis (MS). Methods: We recruited 161 patients with relapsing-onset MS and 94 demographically comparable healthy participants. All patients with MS underwent structural MRI and clinical examinations (Expanded Disability Status Scale [EDSS] and Multiple Sclerosis Functional Composite [MSFC]). Whole-brain voxel-wise and cerebellar volumetry were performed to assess differences in regional brain volumes between genotype groups. Resting-state fMRI was acquired from 62 patients with MS to evaluate...