Sharif Digital Repository

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX3 upon variations of the monovalent and bivalent cations A and B and the halide anion X. We found that the two key ingredients are the overlap between atomic orbitals of the bivalent cation and the halide anion, and the electronic charge on the metal center. In particular, lower gaps are associated with higher negative antibonding overlap of the states at the valence band maximum (VBM), and higher charge on the bivalent cation in the states at the conduction band minimum (CBM). Both VBM orbital... 

ANSI RBAC is a standard for a consistent and uniform definition on Role Based Access Control features and their functional specifications ANSI (2004) [1]. We analyze both static and dynamic separation of duty constraints specifications in the ANSI RBAC standard and evaluate their reliabilities. We then suggest necessary improvements for making them completely reliable  

In this paper, a Polymer Electrolyte Membrane (PEM) fuel cell power system including burner, steam reformer, heat exchanger, and water heater has been considered. A PEM fuel cell system is designed to meet the electrical, domestic hot water, heating, and cooling loads of a residential building located in Tehran. Operating conditions of the system with consideration of the electricity cost has been studied. The cost includes social cost of the environmental pollutants (e.g. CO 2, CO and NO). The results show that the maximum energy needs of the building can be met by 12 fuel cell stacks with nominal capacity of 8.5 kW. Annual average electricity cost of thissystem is equal to 0.39 US$/kWh and... 

Effective masses are calculated for a large variety of perovskites of the form ABX3 differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We show that the effective masses are highly correlated with the energies of the valence-band maximum, conduction-band minimum, and band gap. Using the k·p theory for the bottom of the conduction band and a tight-binding model for the top of the valence band, this trend can be rationalized in terms of the orbital overlap between halide and metal (B cation). Most of the compounds studied in this work are good charge-carrier transporters, where the... 

Effective masses are calculated for a large variety of perovskites of the form ABX3 differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We show that the effective masses are highly correlated with the energies of the valence-band maximum, conduction-band minimum, and band gap. Using the k·p theory for the bottom of the conduction band and a tight-binding model for the top of the valence band, this trend can be rationalized in terms of the orbital overlap between halide and metal (B cation). Most of the compounds studied in this work are good charge-carrier transporters, where the... 

The influence of the diffraction limit on the field of view of three-dimensional integral imaging (InI) systems is estimated by calculating the resolution of the InI system along arbitrarily tilted directions. The deteriorating effects of diffraction on the resolution are quantified in this manner. Two different three-dimensional scenes are recorded by real/virtual and focused imaging modes. The recorded scenes are reconstructed at different tilted planes and the obtained results for the resolution and field of view of the system are verified. It is shown that the diffraction effects severely affect the resolution of InI in the real/virtual mode when the tilted angle of viewing is increased.... 

Graphene oxide flakes are considered as potential inhibitors for different pathogenic bacteria. However, the efficacy of inhibition changes for different types and strains of bacteria. In this work, we examine Pseudomonas aeruginosa and Staphylococcus aureus, two common hospital-acquired infections, which react quite differently to graphene oxide flakes. The minimum inhibitory tests yield two distinct outcomes: stopped proliferation for S. aureus versus almost no effect for P. aeruginosa. Integrating our experimental evidence with molecular dynamics simulations, we elucidate the molecular machinery involved, explaining the behavior we see in scanning electron microscopy images. According to... 

5-Ammonium valeric acid (AVA) is a frequently used additive in the preparation of lead halide perovskites. However, its microscopic role as passivating, cross-linking, or templating agent is far from clear. In this work, we provide density functional theory-based structural models for the Ruddlesden-Popper (RP) phases of AVA2(CH3NH3)n-1PbnI3n+1 for n = 1, 2, and 3 and validate with experimental data on polycrystalline samples for n = 1. The structural and electronic properties of the AVA-based RP phases are compared to the ones of other linker families. In contrast to aromatic and aliphatic spacers without additional functional groups, the RP phases of AVA are characterized by the formation... 

In this paper we consider a cooperative communication systems over Rayleigh fading channels. The system utilizes a combination of incremental and selective decode-and-forward (ISDF) relaying protocols. The symbol error rate (SER) of M-PSK modulation for the ISDF protocol is derived. Using an approximation of the SER expression, the optimal power allocation is investigated. In order to reduce the complexity of the receiver, we used a modified version of the ISDF protocol which does not use the storage or retransmission of the first phase signal. We also derived optimal power allocation coefficient for modified ISDF. It has been noted that for the optimal power allocation in the ISDF protocol,... 

In this paper we consider a relaying communication system over Rician fading channels. In this system we assume simple Incremental-Selective Decode-and-Forward (ISDF) protocol, which is jointly combining incremental and selective DF relaying protocols. In this protocol, storage or retransmission of the first phase signal are not allowed. We analyze the symbol error rate (SER) performance of the recommended protocol with M-PSK modulation. We evaluate the performance of the protocol in the frequency nonselective slow Rician fading channels. Using the approximation of the SER expression, the optimal power allocation is investigated. Our results show that at least 50% of total power must be used... 

The catalytic activity of potassium salts of phthalimide (PPI) and succinimide (PSI), as organonucleophilic catalysts, has been investigated for the cyclotrimerization of isocyanates under solvent-free conditions. PPI showed better catalytic activity in comparison with PSI. Diverse and challenging isocyanates afforded the respective symmetrical isocyanurates in good to quantitative yields in an atom economic reaction without any phase transfer catalyst. © 2005 Bentham Science Publishers Ltd  

Combination of sodium saccharin and tetrabutylammonium iodide as a novel anionic catalyst system promotes selectively the trimerization of isocyanates to give symmetrical isocyanurates under solvent-free conditions. © Springer-Verlag 2004  

Chatter suppression is of great importance in machining processes for achieving more material removal rate, high precision and surface quality. In this paper, an H∞ control algorithm is proposed for chatter suppression in the presence of tool wear and parameter uncertainties. Orthogonal turning process is modelled as a single degree of freedom model that includes the effect of tool flank wear. Control input of the system is the force provided by a piezo-actuator.The turning process model includes the uncertainties in cutting velocity, tool wear and dynamic model parameters. Using the μ-synthesis technique, an H∞ optimal controller is designed based on a DK-iteration algorithm. The... 

Chatter suppression is an important topic in any type of machining process. In this paper, orthogonal cutting process is modeled as a single degree of freedom dynamic system. A nonlinear delay differential equation is presented that models flank wear of the tool. Uncertainties in cutting velocity, tool wear size and parameters of the dynamic model are included in the model of cutting process. The force provided by a piezo-actuator is taken as the control input of the system. A sliding mode control scheme is used and an effective control law is derived which suppresses the chatter vibration. Results for two distinct cases of a sharp tool and a worn tool are presented and compared which shows... 

Chatter suppression is an important topic in any type of machining process. In this paper, orthogonal cutting process is modeled as a single degree of freedom dynamic system. A nonlinear delay differential equation is presented that models flank wear of the tool. Uncertainties in cutting velocity, tool wear size and parameters of the dynamic model are included in the model of cutting process. The force provided by a piezo-actuator is taken as the control input of the system. A sliding mode control scheme is used and an effective control law is derived which suppresses the chatter vibration. Results for two distinct cases of a sharp tool and a worn tool are presented and compared which shows... 

Nanocomposites containing ZrO2 and HA have been considered in various fields due to their unique mechanical properties. The principal purpose of this paper is to select the models with the maximum accuracy for the prediction of microhardness of CHA/ZrO2 nanocomposite. For this purpose, three models, including gene expression programming (GEP), gray wolf optimization algorithm (GWOA), and least squares support vector machine (LS-SVM), were implemented to predict and optimize the microhardness of the CHA/ZrO2 nanocomposite. Finally, the results showed that the data obtained from the LS-SVM model were closer to the preliminary data than the others. According to the results, the LS-SVM could... 

Chitosan was modified with polyacrylonitrile (PAN) through ceric-initiated graft copolymerization. The chitosan-g-PAN product was saponified using sodium hydroxide aqueous solution to prepare a novel superabsorbent hydrogel, H-chitoPAN. Duration of completing the saponification reaction as well as the water absorbency capacity of the hydrogel was decreased with increasing the alkaline concentration. Either chitosan-g-PAN or H-chitoPAN was characterized by FTIR spectroscopy and DSC, TGA, and DTG thermal methods. According to FTIR, all the nitrile groups were converted to carboxylate and carboxamide groups. Both modified chitosans exhibited enhanced thermal stability over chitosan. The... 

Probabilistic Context-Free Grammars (PCFGs) are useful tools for syntactic analysis of natural languages. Availability of large Treebank has encouraged many researchers to use PCFG in language modeling. Automatic learning of PCFGs is divided into three different categories, based on the needed data set for the training phase: supervised, semi-supervised and unsupervised. Most current inductive methods are supervised, which need a bracketed data set in the training phase. However, lack of this kind of data set in many languages, has encouraged us to pay more attention to unsupervised approaches. So far, unsupervised approaches have achieved little success. By considering a history-based... 

Several methods have been developed in the past for analyzing the porosity and other types of well logs for large-scale porous media, such as oil reservoirs, as well as their permeability distributions. We developed a method for analyzing the porosity logs φ(h) (where h is the depth) and similar data that are often nonstationary stochastic series. In this method one first generates a new stationary series based on the original data, and then analyzes the resulting series. It is shown that the series based on the successive increments of the log y(h)=φ(h+δh)-φ(h) is a stationary and Markov process, characterized by a Markov length scale hM. The coefficients of the Kramers-Moyal expansion for...