Sharif Digital Repository

Coinage metal clusters are of great importance for a wide range of scientific fields, ranging from microscopy to catalysis. Despite their clear fundamental and technological importance, the experimental structural determination of copper clusters has attracted little attention. We fill this gap by elucidating the structure of cationic copper clusters through infrared (IR) photodissociation spectroscopy of Cu n + -Ar m complexes. Structures of Cu n + (n = 3-10) are unambiguously assigned based on the comparison of experimental IR spectra in the 70-280 cm -1 spectral range with spectra calculated using density functional theory. Whereas Cu 3 + and Cu 4 + are planar, starting from n = 5, Cu n +... 

The combined action of ultraviolet irradiation and microwave heating onto acetonitrile solution of [Re((Formula presented.))(CO)3(NCMe)]OTf ((Formula presented.) =phenantroline and neocuproine) afforded cis,trans-Re((Formula presented.))(CO)2(NCMe)2]+ acetonitrile derivatives. Substitution of relatively labile NCMe with a series of aromatic N-donor ligands (pyridine, pyrazine, 4,4’-bipyridine, N-methyl-4,4’-bipyridine) gave a novel family of the diimine cis,trans-[Re((Formula presented.))(CO)2(L)2]+ complexes. Photophysical studies of the obtained compounds in solution revealed unusually high absorption across the visible region and NIR phosphorescence with emission band maxima ranging from... 

The reaction of thiooxindoles with various 2- and 3-substituted pyridinium salts afforded a variety of functionalized thiazocinoindoles. The products have been prepared in good to excellent yields by regioselective dinucleophilic C/S-cyclocondensation of thiooxindoles with pyridinium salts  

Situational Method Engineering (SME)1approaches help construct bespoke software development processes according to the specifications of the project at hand, but they are time-consuming and costly. A Software Process Line (SPrL) tackles this problem by allowing software processes to be constructed for specific project situations through reusing core process assets. Model-Driven Development (MDD) has been used for automating SPrL Engineering (SPrLE); however, existing model-driven SPrLE methods are deficient as to their coverage of key MDD features. We propose a novel model-driven SPrLE approach that aims to address these shortcomings; it can be regarded as a framework that specifies the... 

Forced and free vibrational analyses of viscoelastic nanotubes containing fluid under a moving load in complex environments incorporating surface effects are conducted based on the nonlocal strain gradient theory and the Rayleigh beam model. To model the internal nanoflow, the slip boundary condition is employed. Adopting the Galerkin discretization approach, the reduced-order dynamic model of the system is acquired. Analytical and numerical methods are exploited to determine the dynamic response of the system. The impacts of geometry, scale parameter ratio, Knudsen number, fluid velocity, rotary inertia parameter, viscoelastic parameter, surface residual stress, surface elastic modulus, and... 

Indole-2(3H)thiones were cyclized under the action of 2-fluorobenzoyl chlorides to give thiochromeno[2,3-b]indol-11(6H)-ones or under the action of 2-chloronicotinoyl chlorides to give pyrido[3′,2′:5,6]thiopyrano[2, 3-b]indol-5(10H)-ones. The reaction of cyclization proceeds regioselectively in DMF and does not require transition metals for completion. Obtained heterocycles are isosteric analogues of various tetracyclic indole derived alkaloids  

The effects of addition of an ionic liquid to pure water as a physical absorbent and monoethanolamine (MEA) solutions as a chemical absorbent on carbon dioxide (CO2) absorption through hollow fiber membrane contactors were investigated using a 2D axisymmetric model. A numerical simulation was developed based on finite element method using computational fluid dynamics techniques. Liquid phase flowed in the tube side and gas mixture containing CO2 passed in the shell side of the membrane contactor in co-current and countercurrent modes. The simulation results are consistent with experimental data, and the root-mean-square error was calculated as 9 and 13% for pure water and 25 wt % for ionic... 

This paper presents synthesis and photophysical investigation of a very rare type of the ReI diimine complexes, [Re(diimine)(CO)3(OPR3)]+, R = Ph, Cy; diimine – phenanthroline and neocuproine, containing monodentate (unsupported) phosphine oxide ligands. The obtained compounds have been structurally characterized in solid phase by using XRD crystallography, which revealed unusual distortions in the pseudo octahedral rhenium environment, which may be ascribed to intramolecular interligand (phosphine oxide – diimine) interaction rather than to crystal packing effect. Optimization of the ground state structure of these molecules with the DFT method also confirmed intramolecular origin of the... 

Argon is often considered as an innocent probe that can be attached and detached to study the structure of a particular species without perturbing the species too much. We have investigated whether this assumption also holds for small copper cationic clusters and demonstrated that small but significant charge transfer from argon to metal changes the remaining binding positions, leading in general, to weaker binding of other argon atoms. The exception is binding to just one copper ion, where the binding of the first argon facilitates the binding of the second. © 2020 American Chemical Society  

The finite deformation displacement-based and hybrid-mixed four-node quadrilateral elements using the sampling surfaces (SaS) technique are developed. The SaS formulation is based on choosing inside the plate N not equally spaced SaS parallel to the middle surface to introduce the displacements of these surfaces as basic plate unknowns. Such choice of unknowns with the consequent use of Lagrange polynomials of degree N–1 in the thickness direction permits the presentation of the plate formulation in a very compact form. The SaS are located at only Chebyshev polynomial nodes that allows one to minimize uniformly the error due to the Lagrange interpolation. To circumvent shear locking and have... 

The cyclization of cyclohexane-1,3-diones with various substituted pyridinium salts afforded functionalized 8-oxa-10-aza-tricyclo[7.3.1.0 2,7]trideca-2(7),11-dienes. The reaction proceeds by regioselective attack of the central carbon atom of the 1,3-dicar-bonyl unit to 4-position of the pyridinium salt and subsequent cyclization by base-assisted proton migration and nucleophilic addition of the oxygen atom to the 2-position, as was elucidated by DFT computations. Fairly extensive screening of bases and additives revealed that the presence of potassium cations is essential for formation of the product  

We report high-efficiency CdTe/CdS core/shell nanocrystals synthesized in water by epitaxially growing CdS shells on aqueous CdTe cores at room temperature, enabled by the controlled release of S species under low-intensity ultraviolet (UV) light illumination. The resulting photo-induced dissociation of S2O32− ions conveniently triggers the formation of critical two-dimensional CdS epitaxy on the CdTe surface at room temperature, as opposed to initiating the growth of individual CdS core-only nanocrystals. This controlled colloidal hetero-epitaxy leads to a substantial increase in the photoluminescence (PL) quantum yield (QY) of the shelled nanocrystals in water... 

Industry 4.0 is the digitalization of the manufacturing systems based on Information and Communication Technologies (ICT) for developing a manufacturing system to gain efficiency and improve productivity. Cloud Manufacturing (CM) is a paradigm of Industry 4.0. Cloud Manufacturing System (CMS) considers anything as a service. The end product is developed based on the service composition in the CMS according to consumers’ needs. Also, composite services are developed based on the interaction of MCS providers from different geographical locations. Therefore, the appropriate Manufacturing Cloud Service (MCS) composition is an important problem based on the real-world conditions in CMS. The game... 

The hard corona, the protein shell that is strongly attached to the surface of nano-objects in biological fluids, is recognized as the first layer that interacts with biological objects (e.g., cells and tissues). The decoration of the hard corona (i.e., the type, amount, and conformation of the attached proteins) can define the biological fate of the nanomaterial. Recent developments have revealed that corona decoration strongly depends on the type of disease in human patients from which the plasma is obtained as a protein source for corona formation (referred to as the 'personalized protein corona'). In this study, we demonstrate that graphene oxide (GO) sheets can trigger different... 

Prediction of reaction yield as the most important characteristic process of a slurry polymerization industrial process of propylene has been carried out. Stacked neural network as an effective method for modeling of inherently complex and nonlinear systems-espe-cially a system with a limited number of experimental data points-was chosen for yield prediction. Also, effect of operational parameters on propylene polymerization yield was modeled by the use of this method. The catalyst system was Mg(OEt)2/DIBP/TiCl 4/PTES/AlEt3, where Mg(OEt)2, DIBP (diisobutyl phthalate), TiCl4, PTES (phenyl triethoxy silane), and triethyl aluminum (AlEt3) (TEAl) were employed as support, internal electron... 

Utilization of nanoparticles in oil and gas industry has attracted considerable attention of engineers and researchers. In this article, the feasibility of nanoemulsion flooding is investigated as a method for Enhanced Oil Recovery (EOR) through coreflooding experiments, using a packed bed and real reservoir fluids. Nine different mixtures of the solvent, surfactant, and nanoparticles in the form of a nanoemulsion phase are generated and used to recover the oil in the context of an EOR process. Various tests are conducted to determine the properties of porous medium and fluids. To study the production performance of this EOR technique, pressure drop across the packed bed are measured, along... 

Fast transfer of photoinduced electrons and subsequent slow electron-hole recombination in semiconductor heterostructures give rise to long-lived charge separation which is highly desirable for photocatalysis and photovoltaic applications. As a type II heterostructure, CdS/TiO2 nanocomposites extend the absorption edge of the light spectrum to the visible range and demonstrate effective charge separation, resulting in more efficient conversion of solar energy to chemical energy. This improvement in performance is partly explained by the fact that CdS/TiO2 is a type II semiconductor heterostructure and CdS has a smaller energy band gap than UV-active TiO2. Ultrafast transient absorption... 

We introduce dynamic plastic continuous neural network (DPCNN), which is comprised of neurons distributed in a nonlinear plastic medium where wire-like connections of neural networks are replaced with the continuous medium. We use finite element method to model the dynamic phenomenon of information processing within the DPCNNs. During the training, instead of weights, the properties of the continuous material at its different locations and some properties of neurons are modified. Input and output can be vectors and/or continuous functions over lines and/or areas. Delay and feedback from neurons to themselves and from outputs occur in the DPCNNs. We model a simple form of the DPCNN where the... 

Tailoring the electronic properties of graphene is of fundamental interest regarding its application in electronic devices. One of the key strategies is chemical functionalization which modifies the p-electron system and thus can induce band gaps. However, in order to control the degree of functionalization it is crucial to know the exact amount of the chemisorbed species. We show with angle-resolved photoemission spectroscopy (ARPES) the formation of a band gap in graphene and estimate the hydrogen coverage from the scattering rate. Using X-ray photoemission spectroscopy (XPS) we identify the chemical environments in hydrogenated graphene and determine the total hydrogen to carbon...