Sharif Digital Repository

The 3A zeolites are excellent adsorbents for industrial-scale gas dehydration because of the low energy required for regeneration and ease of operation. A computational study of the dehydration of an industrial feed stream containing ethane and water was performed using an in-house code that included an appropriate equilibrium adsorption isotherm. The validated computational model was used to examine the impact of particle size on the process dynamics and the corresponding pressure drop. The water concentration along the adsorption column was also investigated. To increase the process capacity, the packed adsorption bed was divided into two distinct layers, which were operated with different... 

A new method for fluorescent microscopy has been proposed. Proposed method uses indirect excitation of fluorophores with nanometer localized illuminating source. Localized source is created at corners of gold nanotriangles which are deposited on glass substrate. Actually the combination of gold nanotriangle (deposited on glass) acts as active substrate (where species will be placed) for our proposed method. The structure will be scanned with a focused beam of laser (or combination of beams). Due to electric field enhancement in corners and edges of nanotringle (because of surface plasmons), third order nonlinear effect will be enhanced accordingly. Enhancement in third order nonlinearity... 

A series of thiophene-based donor-acceptor-donor (D-A-D) oligomer substituted metalloporphyrins (MPors) with different 3d central metal-ions (M = Co, Ni, Cu, and Zn) were systematically investigated to screen efficient hybrid photocatalysts for CO2 reduction based on density functional theory (DFT) and time-dependent DFT simulations. Compared with base MPors, the newly designed hybrid photocatalysts have a lower bandgap energy, stronger and broader absorption spectra, and enhanced intermolecular charge transfer, exciton lifetime, and light-harvesting efficiency. Then, the introduction of D-A-D electron donor (ED) groups into the meso-positions of MPors is a promising method for the... 

An unusual heterobimetallic bis(triphenylphosphane)(NO2)AgI–CoIII(dimethyl-glyoximate)(NO2) coordination compound with both bridging and terminal –NO2 (nitro) coordination modes has been isolated and characterized from the reaction of [CoCl(DMGH)2(PPh3)] (DMGH2 is dimethylglyoxime or N,N′-di-hydroxybutane-2,3-diimine) with excess AgNO2. In the title compound, namely bis(dimethylglyoximato-1κ2O,O′)(μ-nitro-1κN:2κ2O,O′)(nitro-1κN)bis(triphenyl-phosphane-2κP)cobalt(III)silver(I), [AgCo(C4H7N2O2)2(NO2)2(C18H15P)2], one of the ambidentate –NO2 ligands, in a bridging mode, chelates the AgI atom in an isobidentate κ2O,O′-manner and its N atom is coordinated to the CoIII atom. The other –NO2 ligand... 

The structural and computational studies of a new molybdenum tetracarbonyl complex of 5,14-dihydro-6,17-dimethyl-8,15-diphenyldibenzo[b,i]-[1,4,8,11]tetraazacyclotetradecine, a 14-membered tetraazaannulene macrocyclic ligand, Me2Ph2H2TAA, were carried out by X-ray crystallography and density functional and natural bond orbital (NBO) theories. The complex showed an interesting intermolecular C-H⋯O hydrogen bond which was supported by n → π∗ interaction, forming a one-dimensional extended chain along the b-axis. Interesting intramolecular C-H⋯π and very short σ → π∗ (C-H⋯CO) interactions stabilized the twisted geometry of the coordinated ligand. © 2019 The Royal Society of Chemistry 2019  

The structural and computational studies of a new molybdenum tetracarbonyl complex of 5,14-dihydro-6,17-dimethyl-8,15-diphenyldibenzo[b,i]-[1,4,8,11]tetraazacyclotetradecine, a 14-membered tetraazaannulene macrocyclic ligand, Me2Ph2H2TAA, were carried out by X-ray crystallography and density functional and natural bond orbital (NBO) theories. The complex showed an interesting intermolecular C-H⋯O hydrogen bond which was supported by n → π∗ interaction, forming a one-dimensional extended chain along the b-axis. Interesting intramolecular C-H⋯π and very short σ → π∗ (C-H⋯CO) interactions stabilized the twisted geometry of the coordinated ligand. © 2019 The Royal Society of Chemistry 2019  

Investigation of the X-ray structure of the newly prepared [Ru(NO)(2,6isopPh2Aceq)Cl3] (2,6isopPh2Aceq = bis(2,6-diisopropylphenylimino)acenaphthenequinone) complex revealed for the first time the π-hole interaction involving the coordinated nitrosyl group with DMSO as the solvent of crystallization in the crystal lattice. Processing of CSD data showed only one reported structure. A significant feature of the structure is the presence of n → π∗, π → σ∗, and n → σ∗ interactions due to the coordinated nitrosyl and chloro groups and DMSO. © 2020 The Royal Society of Chemistry  

We report the structural, spectroscopic, and computational studies of two new Re(i) tricarbonyl complexes bearing 2,3,6,7-tetraphenyl-1,4,5,8-tetraazaphenanthrene (Ph4TAP) and 4,5-diazafluoren-9-one (dafone) having a coordinated perrhenate group obtained via in situ superoxidation of Re(i) to Re(vii); intramolecular and intermolecular n → π∗ interactions are dominant and stabilize the molecular geometry and crystal packing. This journal is © The Royal Society of Chemistry  

Herein, we report the synthesis, characterization and combined structural and full computational analysis of noncovalent interactions in a new hydrazine ligand and its two chlorido- and endo-nitrito-rhenium(I) tricarbonyl complexes. The analysis of crystal structures has been accompanied by comprehensive computational studies of the noncovalent interactions utilizing the quantum theory of atoms in molecules (QTAIM), natural bond orbitals (NBO), independent gradient model (IGM), and electron localization function (ELF) to shed light on the nature of the interactions. On the other hand, comprehensive energy decomposition analysis (EDA) by extended transition state coupled with natural orbitals... 

One of the important parameters in development of bioenergy industry and economical investigation of fuels is higher heating value (HHV) of biomass in the present study; multi-layer perceptron (MLP) artificial neural network was applied to predict HHV of biomass in terms of volatile matters (VMs), fixed carbon (FC), and ash content (ASH). The purposed algorithm was trained and tested by utilizing 350 experimental data points which extracted from literature. Based on results, the MLP-ANN has great ability to estimate HHV for biomass. This method can be developed as a user-friendly software for prediction of HHV of the fuel in terms of proximate analysis. The predicting software can be wide... 

A number of conformational diseases in humans have been associated with protein/peptide fibrillation known as amyloid. Although extensive studies have been conducted in understanding the molecular basis of amyloid formation, a detailed mechanism is still missing. Experimentally, HEWL (hen egg white lysozyme) has been exploited ubiquitously as a model protein for amyloid fibrillation and drug inhibition. However, computational studies investigating fibril formation of HEWL have been a difficult task to perform mainly due to high stability of lysozymes and the absence of crystal structures of HEWL fibril oligomers. In this study, we have examined various conditions of HEWL amyloid formation... 

Transition metal lithium orthosilicates are of interest as cathode materials for lithium batteries. Density functional theory (DFT) calculations were performed to evaluate the structural and electrochemical properties of the different polymorphs of Li2MnSiO4. Our computational studies predict superior properties for the Pmn21 polymorph even after extraction of two Li per formula unit. We state that the shortcomings observed for Li2MnSiO4 as a cathode are caused by two mechanisms. Switching of the magnetic state occurs during the first cycles. The subsequent transition, under delithiated conditions, from the Pmn21 or Pmnb polymorphs to the electrochemically weakest P21/n polymorph is the... 

Separation and lysis of RBCs play an important role in diagnosis of different diseases. Although they have been partially studied in several researches, a comprehensive study on integrating both separation and lysis units on a single chip has been seen rarely in the literature. Also, the factors related to the chemical lysis process have not been investigated in detail. In this study, we introduce a novel microfluidic channel design for sequential RBC's separation and lysis. For the separation part, an active method with an electric field was applied to the cells. Besides, a novel mixer was designed for mixing the cell solution and lysis reagent. In the lysis section, we used a mathematical... 

In this paper, for the first time, we present a computational study on the electrical behavior of the field-effect tunneling transistor based on vertical graphene-MoS2 heterostructure and vertical graphene nanoribbon-MoS2 heterostructure. Our simulation is based on nonequilibrium Green's function formalism along with an atomistic tight-binding (TB) model. The TB parameters are obtained by fitting the bandstructure to first-principle results. By using this model, electrical characteristics of device, such as I ON/I OFF ratio, subthreshold swing, and intrinsic gate-delay time, are investigated. We show that the combination of tunneling and thermionic transport allows modulation of current by... 

In this paper, for the first time, we present a computational study on electrical characteristics of field effect tunneling transistors based on a vertical graphene-WS2 heterostructure and vertical graphene nanoribbon (GNR)-WS2 heterostructure (VTGNRFET). Our model uses the nonequilibrium Green's function formalism along with an atomistic tight binding (TB) method. The TB parameters are extracted by fitting the bandstructure to first principles results. We show that, due to the advantage of switching between tunneling and thermionic transport regimes, an improvement can be achieved in the electrical characteristics of the device. We find that the increase of the number of WS2 layers enhances... 

In this paper, we present a computational study on the electrical behaviour of self-switching transistors (SSTs) based on InGaAs/InP heterojunction. Our simulation is based on the solution of Poisson and Schrodinger equations self-consistently by using Finite Element Method (FEM). By using this method, electrical characteristics of device, such as (Formula presented.) ratio, subthreshold swing, and intrinsic gate-delay time are investigated. Also, the effects of geometrical variations on the electrical parameters of SSTs are simulated. We show that appropriate design of the device allows current modulation exceeding (Formula presented.) at room temperature. © 2021 Informa UK Limited, trading... 

In this paper, we present a computational study on the electrical behaviour of self-switching transistors (SSTs) based on InGaAs/InP heterojunction. Our simulation is based on the solution of Poisson and Schrodinger equations self-consistently by using Finite Element Method (FEM). By using this method, electrical characteristics of device, such as (Formula presented.) ratio, subthreshold swing, and intrinsic gate-delay time are investigated. Also, the effects of geometrical variations on the electrical parameters of SSTs are simulated. We show that appropriate design of the device allows current modulation exceeding (Formula presented.) at room temperature. © 2021 Informa UK Limited, trading... 

In this paper, by using first-principle density functional theory (DFT) combined with non-equilibrium Green's function (NEGF), thermally induced spin current in zigzag and armchair Antimonene Nanoribbon (SbNR) is investigated. Also, we obtain higher spin current in Armchair nanoribbon (ANR) than zigzag nanoribbon (ZNR), because the start energy of transmission for ANR is closer to the Fermi level than ZNR. The results show that the device has a perfect spin Seebeck effect under temperature difference without gate voltage or bias voltage. For the ANR configuration, the competition between spin up holes and spin down electrons leads to negative differential behavior of charge current, which is... 

In this study a new version of adjacency, which provides a more flexible layout design, is proposed. In the proposed version, departments which are nonadjacent yet close to each other are considered to be adjacent with a smaller adjacency rating. It is shown that the proposed adjacency is a generalized version of the traditional adjacency. A mathematical programming model is developed for the proposed facility layout problem. To show the flexibility and efficacy of the proposed model, a computational study is conducted. The solution of an illustrative example as well as the solutions of several test problems, reveal flexibility and efficacy of the proposed model