Sharif Digital Repository

The potential energy surface of the reaction C3H 5SCH2X→C3H6+XCH=S was studied for the various X substitutions (X=CH3, H, Cl, F) at the high level of the theory (G3MP2 method) using the 6-31G(d) basis set. It was demonstrated that CH3, H, Cl and F substitution, respectively, accelerates the reaction (This order for the substitutions will be called X=CH3-to-F throughout this paper). Barrier height changes from ΔE≠=167. 76 to 148.63 kJ mol-1, because of the electronic effects introduced upon the substitution. It was shown that the X=CH3-to-F substitution in the C6-position posses two types of contribution to the calculated energy barriers and bond lengths at the transition state (TS). First,... 

The mechanism and kinetic aspects of the retro-ene reaction of the Allyl n-propyl sulfide and its deuterated derivative were studied using four different types of density functional theory methods with eight different levels of the basis sets. The activation energies were determined at 550.65 K. As a consequence of our calculations, a transition state is concluded that consists of a polar six-center cyclic structure. We found that the combination B3PW91/6-311++G** produces activation energy values closer to the experimental ones, but the simpler combination B3LYP/6-31G* produces excellent values too in less time. Our calculations show that the activation parameters obtained from the B3... 

A combination of the experimental and theoretical study was carried out on the reaction mechanism associated with the pyrolysis of 2-pyridylacetic acid in the gas phase. Methylpyridine and carbon dioxide were analyzed as the products, using a static system over the pressure range of 18-55 torr and the temperature of 541.2-583.4 K. The experimental kinetic data show that the pyrolysis process is homogeneous, unimolecular and proceeds through a concerted mechanism. Theoretical studies at the B3LYP level using the 6-31G* basis set confirmed an asynchronous concerted mechanism for the reaction. Computed kinetic and activation parameters are in good agreement with the experimental one. © 2006... 

A combined experimental and computational study was carried out on the gas phase pyrolysis reaction of diallylsulfoxide. Allylalcohol and Thioacrolein were detected as the major products during a unimolecular reaction. Experimental kinetic studies were carried out via a static system over the pressure of 21-55 torr and temperature of 435.2-475.1 K. Based on the experiments, the reaction is homogeneous and proceeds through a zwitterionic intermediate. Computational studies at the DFT (B3LYP) and QCISD(T) levels with 6-311++G(d,p) basis set indicated a two-step concerted pathway as the possible route. Comparison between the experimental and theoretical activation parameters for the most... 

The mechanism and kinetic aspects of the retro-ene reaction of allyl n-butyl sulfide and its deuterated derivative were studied using four different types of density functional theory (DFT) methods with eight different levels of the basis sets. Vibrational frequency analysis confirmed that the stationary points include the transition state (TS) structure with only one imaginary frequency. Mechanistic studies on the retro-ene process rejected the step-wise mechanism and confirmed that the reaction proceeds through a six-centered cyclic transition state. Theoretical calculations show that propene elimination from the reactant can occur through an asynchronous concerted mechanism. A primary... 

AISI 4340 steel bars were heated at 900 °C for one hour, annealed at 738 °C for different durations and oil-quenched in order to obtain dual phase steels with different ferrite volume fractions. A 3% prestrain at the temperature range of 150-450 °C was then imposed to the samples, and room temperature tensile tests were carried out, afterwards. Results indicate that the maximum values for both yield and ultimate tensile strength would exist for the samples pre-strained at the temperature range of 250-300 °C. Also, a sudden drop of the ductility was observed at the mentioned temperature range. The observed behavior might be attributed to the occurrence of dynamic strain aging taken place at... 

Using multiple antennas at the transmit and receive sides of a passive radar brings both the benefits of MIMO radar and passive radar. However one of the obstacles arisen in such configuration is the receive antennas placement in proper positions so that the radar performance is improved. Here we just consider the case of positioning one receiver among multiple illuminators of opportunity. Indeed it is a start for the solution of optimizing the geometry of the multiple receivers in a passive radar  

SbCl3 supported on montmorillonite K-10 is an efficient catalyst for the ring opening of epoxides with aromatic amines under solvent-free conditions and microwave irradiation to give the corresponding b-amino alcohols in high yields with high regioselectivity  

In this paper, we consider an integrated sensing and communication (ISAC) system with wireless power transfer (WPT) where an unmanned aerial vehicle (UAV)-based radar serves a group of energy-limited communication users in addition to its sensing functionality. In this architecture, the radar senses the environment in phase 1 (namely sensing phase) and mean-while, the communications users (nodes) harvest and store the energy from the radar transmit signal. The stored energy is then used for information transmission from the nodes to UAV in phase 2, i.e., uplink phase. Performance of the radar system depends on the transmit signal as well as the receive filter; the energy of the transmit... 

One of the important obstacles in MIMO (Multiple Input Multiple Output) radars is the issue of designing proper transmit signals. Indeed, the capability of signal design is a significant advantage in MIMO radars, through which, the system can achieve much better performance. Many different aspects of this performance improvement have been considered yet, and the transmit signals have been designed to attain such goal, e.g., getting higher SNR or better detector's performance at the receiver. However, an important tool for evaluating the radar's performance is its ambiguity function. In this paper, we consider the problem of transmit signal design, in order to optimize the ambiguity function... 

Two gains play key roles in recently developed MIMO wireless communication systems: "spatial diversity" gain and "spatial multiplexing" gain. The diversity gain refers to the capability to decrease the error rate of the MIMO channel, while the multiplexing gain implicitly refers to the amount of increase in the capacity of the MIMO channel. It has been shown that there is a fundamental tradeoff between these two types of gains, meaning interplay between increasing reliability (via an increase in the diversity gain) and increasing data rate (via an increase in the multiplexing gain). On the other hand, recently, MIMO radars have attracted much attention for their superior ability to enhance... 

It is a well known fact that using multiple antennas at transmit and receive sides improves the detection performance. However, in such multiple-input multiple-output (MIMO) configuration, proper positioning of transmitters and receivers is a big challenge that can have significant influence on the performance of the overall system. In addition, determining the power of each transmitter under a total power constraint is a problem that should be solved in order to enhance the performance and coverage of such a system. In this paper, we design the Neyman-Pearson detector under the Rayleigh scatter model and use it to introduce a criterion for the antenna placement at both transmit and receive... 

There has been much interest, recently, towards exploiting the Multiple-Input Multiple-Output (MIMO) technique in radar. It is shown that using multiple antennas at transmit and receive sides can improve the performance of the system. However, in order to analyze the system's performance, its ambiguity function, i.e. the ambiguity function of a MIMO radar, is needed to be defined. In this paper, beginning from the information theoretic definitions, we derive such function, specifically for a MIMO radar with widely separated antennas  

By combining the two ideas of MIMO (Multiple Input Multiple Output) and PCL (Passive Coherent Location) in radar, one can achieve the advantages of both recently developed techniques simultaneously. While using multiple antennas at the receive side provides a spatial diversity of the object to be detected, using multiple illuminators of opportunity, most importantly, makes the radar covert to the interceptors. One obstacle in such MIMO configuration is choosing the positions of the receive antennas. In this paper, after analyzing the Neyman-Pearson detector for the DVB-T based PCL, we introduce the probability of missed detection as a criterion to place the receive antenna. Here, we only... 

One of the most important obstacles in passive radar applications is removing the direct signal from the target channel. Otherwise, week echoes from the targets in the target channel would be ignored due to the limited dynamic range of the system. One of the most effective techniques in this field is using adaptive filters. In this paper various adaptive filters are introduced and their performances are shown and compared  

It has been shown that using multiple antennas in a radar system improves the performance considerably, since multiple target echoes are received from different aspect angles of the target. In this way, the target detection is improved. However, when using multiple antennas, some problems, such as designing the transmit signals, synchronization, etc. emerge that should be solved. One of such problems is the receiver placement. Receiver placement deals with choosing a proper position for the receive antenna in order to optimize the whole system's performance. In this paper, a receiver placement procedure based on improving the radar ambiguity function is proposed for the case of a multisite... 

By employing the MIMO (multiple-input-multiple-output) technology in radar, some new problems emerged, that, in order to benefit the MIMO gains in radar, it was necessary to solve them suitably. One of such obstacles is determining the positions of receive antennas in a MIMO radar system with widely separated antennas (WS MIMO radar), since it is shown that the antennas' positions affect the whole system's performance considerably. In this study, a proper receivers' positioning procedure is proposed. To do this end, four criteria are developed based on the proposed MIMO detector and the MIMO ambiguity function. The simulations verify that the proposed positioning procedure improves the... 

Phenols and alcohols are silylated with hexamethyldisilazane (HMDS) under microwave irradiation in solvent-free condition in good to excellent yields  

Carbon capture is crucial for mitigating climate change and achieving global emissions reduction targets. Among various technologies, absorption-based methods using aqueous solvents are among the most common and efficient, offering high capture rates and retrofit capabilities for existing industrial facilities. However, selecting the optimal solvent is challenging due to its direct impact on the performance, efficiency, and cost-effectiveness of the carbon capture process. This research introduces a novel multi-class classification methodology for solvent selection in carbon capture. Leveraging a dataset of 656 data points, including features such as temperature, pressure, molar ratio, and...