Sharif Digital Repository

In the present work, Tetrahydrofuran was produced from 1,4-butanediol by catalytically dehydration of 1,4-butanediol in contact with a catalyst. Material used as catalyst were Synthesized and natural zeolites as well as alumina and silica. Synthesized zeolites were investigated in different aspect such as pore size, cation and Si/Al ratio. Results indicated that with increasing the Si/Al ratio, the activity of the zeolite used for 1, 4-butanediol dehydration step was reduced. Furthermore, it was observed that, upon the replacement of sodium with hydrogen and ammonium cations, the conversion of the 1, 4-butanediol into tetrahydrofuran was increased. It was shown zeolites possessing smaller... 

The binding of Mg 2+, Ca 2+, Zn 2+ and Cu + metal cations to 2′-deoxyguanosine has been analyzed, using the hybrid B3LYP, Density Functional Theory (DFT) method and 6311++G(d,p) orbital basis sets. Coordination geometries, absolute metal ion affinities, and free energies for the most stable complexes formed by Mg 2+, Ca 2+, Zn 2+ and Cu + with the nucleoside, 2′-deoxyguanosine, have been determined. Furthermore, the influences of metal cationization on the strength of the N-glycosidic bond, torsion angles and angle of Pseudorotation (P) have been studied. With respect to the results, it has been found that metal binding significantly changes the values of the phase angle of Pseudorotation... 

Graphene oxide nanoplatelets (GONPs) with extremely sharp edges (lateral dimensions ∼20-200 nm and thicknesses <2 nm) were applied in extraction of the overexpressed guanine synthesized in the cytoplasm of leukemia cells. The blood serums containing the extracted guanine were used in differential pulse voltammetry (DPV) with reduced graphene oxide nanowall (rGONW) electrodes to develop fast and ultra-sensitive electrochemical detection of leukemia cells at leukemia fractions (LFs) of ∼10-11 (as the lower detection limit). The stability of the DPV signals obtained by oxidation of the extracted guanine on the rGONWs was studied after 20 cycles. Without the guanine extraction, the DPV peaks... 

Gas-phase acidities of nucleosides, combined with the knowledge of deprotonation sites, could improve our understanding of chemical reactions to biological systems. In this paper, we mainly focus our attention on the influence of cation coordination on acidities of multiple sites in cytosine nucleosides. The acidities of multiple sites in M +-L (where L represents cytosine nucleosides and M + is an alkali metal ion, including Li +, Na + and K +) complexes have been investigated theoretically, employing B3LY P6-311++G(d,p) basis sets. The geometrical characters, gas-phase acidities, sugar puckering and electronic properties of non-deprotonated and/or deprotonated complexes have been... 

In order to investigate the effect of bentonite binder on adsorption and cation exchange properties of granulated nano NaY zeolite, the adsorption of Xe and N 2 and removal of Sr 2+ ion from aqueous solution was studied. The results showed that increase in bentonite content of granules from 20 to 40 weight percent caused increase in the rupture load of granules by 232%, decrease in BET surface area by 66% and lower the Sr 2+ uptake percentage by 35%. The Henry's law constant, heat of adsorption, effective crystal diffusivity as well as activation energy of diffusion of Xe over granulated nano NaY with 25% bentonite was also measured by pulse chromatography method. Obtained results were... 

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... 

Recent insights into the nanomedicine have revealed that nanoplatforms enhance the efficacy of carrier in therapeutic applications. Here, multifunctional nanoplatforms were utilized in miRNA-101 delivery and NIR thermal therapy to induce apoptosis in breast cancer cells. Au nanorods (NRs) or nanospheres (NSs) covered with graphene oxide (GO) were prepared and functionalized with polyethylene glycol as a stabilizer and poly-L-arginine (P-L-Arg) as a targeting agent. In nanoplatforms, coupling Au@GO prepared stable structures with higher NIR reactivity. P-L-Arg substantially enhanced the cellular uptake and gene retardation of stuffs coated by them. However, rod-shape nanoplatforms indicated... 

This research provides an atomistic picture of the role of ions in modulating the microstructural features of an oil-contaminated calcite surface. This is of crucial importance for the rational design of ion-engineered waterflooding, a promising technique for enhancing oil recovery from carbonate reservoirs. Inspired by a conventional lab-scale procedure, an integrated series of molecular dynamics (MD) simulations were carried out to resolve the relative contribution of the major ionic constituent of natural brines (i.e., Na+, Cl-, Mg2+, Ca2+, and SO42-) when soaking an oil-bearing calcite surface in different electrolyte solutions of same salinity, namely, CaCl2, MgCl2, Na2SO4, MgSO4, and... 

In this paper, the effects of ion-pair formation on the gain dynamics of multi cavity optical automatic gain control erbium doped fiber amplifier is modelled. The inhomogeneous Cabezas simple model is used to write the rate and propagation equations for the active medium. The solution of the governing equations shows that in high concentration of the erbium ions, depending on the pumping rate, the relaxation oscillations are converted to nT-Periodic or even to chaotic behavior. Although the high concentration erbium ion in the optical amplifiers decreases the conversion efficiency and increases the threshold pump power, amplitude of the transient effects is reduced in the multi feedback-loop... 

In a nutshell, this study outlines the efficacy of mixed dimensional (2D/3D) hybrid perovskites by developing a new class of triple-cation quasi-2D perovskites having (S0.97S′0.03)2[Cs0.05(FA0.97MA0.03)0.95]n-1Pbn(I0.07Br0.03)3n+1 general composition, in which a mixture of ý5-ammonium valeric acid ýiodideý (S) and tetra-n-octylammonium ýbromide (S′) was employed ýas a spacer.ý The effect of the 2D and 3D structures molar ratios (i.e., C=2D/2D+3D) in the range of 0-100 % on photovoltaic performance of the deposited photoanodes was systemically studied. Drawing a comparison between such compounds and an analogous triple-cation 3D counterpart (i.e., Cs0.05(FA0.83MA0.17)0.95Pb(I0.83Br0.17)3) as... 

In this study, quick route-coating is practiced to substitute methyl ammonium (MA) cation with formamidinium (FA) at different ratios. Through optimizing the MA:FA ratio, a maximum power conversion efficiency (PCE) of 8.31% is achieved for holes transporting material-free MA0.8FA0.2PbI3 mixed PSCs with the JSC of 19.02 mA/cm2, VOC of 0.859 V and FF of 50.88%. Then, to improve the performance, stability and carrier transport dynamic, various additives (PVA, PVP, PEG and EC) are incorporated into the perovskite layer. The treatment of perovskites with additives has proved to cause significant changes in the surface roughness, charge accumulation, charge transport, charge transport resistance,... 

The effects of incorporating the ester functional group (-C=OO-) into the side chain of the 1-alkyl-3-methylimidazolium cation ([C1COOCnC1im]+, n = 1, 2, 4) paired with [Br]-, [NO3]-, [BF4]-, [PF6]-, [TfO]-, and [Tf2N]- anions on the various thermodynamic properties and interaction energies of these biodegradable ionic liquids (ILs) were investigated by means of molecular dynamics (MD) simulations combined with ab initio calculations in the temperature range of 298-550 K. Excluding the simulated density, the highest values of the volumetric properties such as molar volume, isobaric expansion coefficient, and isothermal compressibility coefficient can be attributed to the largest cation... 

Various thermodynamic and structural properties of amino acid ionic liquids (AAILs), comprising 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C 2 OHmim] + ) cation mixed with Glycinate [Gly], Serinate [Ser], Alaninate [Ala], and Prolinate [Pro] AA anions are explored using molecular dynamic (MD) simulations and quantum theory of atoms in molecules (QTAIM) analysis. In general, the simulated thermodynamic results are in good agreement with the reported experimental data. Structural dependence of vdW- and electrostatic energies of AAILs is [Pro] > [Ala] > [Ser] > [Gly] and [Gly] > [Ala] > [Pro] > [Ser], respectively. The similar trend of electrostatic energies is found for their interaction... 

This work studies the electrochemical growth behavior of cobalt nanowires in highly ordered aluminum oxide membrane. Considering the electrodeposition of metallic nanowires, cation concentration profile in each nano pore was calculated. With assumption of linear diffusion zone on the growing surface of nanowires, a modified Cottrell equation was evaluated. To confirm the model, the Co nanowires were electrodeposited into porous anodic aluminum oxide (AAO) templates and the mechanism of deposition was studied. Comparing the results of model and the experiments has proved the accuracy of the model. Also, it was observed that the growth of the Co nanowires was controlled mainly by diffusion... 

The present paper reports the spectroscopic investigations on the complexation of Cu(II) with two macrocyclic ligands bonded to [60]Fullerene (L1 and L2) measured in N-methylpyrrolidone (NMP) as solvent. On the basis of UV–vis-NIR spectroscopy applying Jobs method of continuous variation, typical 1:1 stoichiometries were established for the complexes of Cu(II) with L1, and L2. DFT calculations suggested that superior HOMO distributions spread over the nitrogen-donor (as well as somehow oxygen- donor in L2) groups of L1 and L2 macrocycles were the key factor for the observed Kb value enhancement. Thermodynamic stabilities for these complexes have also been determined employing... 

Nanostructured graphene based membranes demonstrated excellent capabilities in various applications in nanofiltration and energy conversion due to unique atomically smooth surfaces and adjustable pore size or interlayers spacing at Angstrom scales. There are some reports on the osmotic power generation using physical confinements and electrostatic interactions between ions and GO membranes. However, the results indicated insufficient power densities (˂1 W/m2) can be achieved because of swelling of interlayer spacing of the GO membranes upon exposure to aqueous solutions which results in reducing the influence of confinement on ionic motilities. Here, the GO fibers is presented as one... 

The solubility of sulfur dioxide (SO2) and carbon dioxide (CO2) at P = 1 bar in a series of imidazolium-based room-temperature ionic liquids (RTILs) is calculated by Monte Carlo simulation in NPT ensemble using the OPLS-UA force field and Widom particle insertion method. The studied ILs were 1-butyl-3-methylimidazolium ([bmim]+) tetrafluoroborate ([BF4]-), [bmim]+ hexafluorophosphate ([PF 6]-), [bmim]+ bromide ([Br]-), [bmim]+ nitrate ([NO3]-), [bmim]+ bis-(trifluoromethyl) sulfonylimide ([Tf2N]-), and 1-ethyl-3-methylimidazolium tetrafluoroborate ([emim][BF4]). To validate the simulations, the liquid density of studied ILs and the solubility of CO2 in [bmim][PF6] was compared with... 

Perovskite solar cells (PSCs) use perovskites with an APbX3 structure, where A is a monovalent cation and X is a halide such as Cl, Br, and/or I. Currently, the cations for high-efficiency PSCs are Rb, Cs, methylammonium (MA), and/or formamidinium (FA). Molecules larger than FA, such as ethylammonium (EA), guanidinium (GA), and imidazolium (IA), are usually incompatible with photoactive “black”-phase perovskites. Here, novel molecular descriptors for larger molecular cations are introduced using a “globularity factor”, i.e., the discrepancy of the molecular shape and an ideal sphere. These cationic radii differ significantly from previous reports, showing that especially ethylammonium (EA)... 

Purpose: This paper aims to study peroxymonosulfate (PMS) activation in the ultraviolet (UV)/ozone process for toxic cyanide degradation from aqueous solution by a novel and simple method. Design/methodology/approach: Photocatalytic degradation of cyanide (CN-) was carried out using a bench-scale photoreactor. Optimization of the UV/ozone process for the highest removal of cyanide was obtained. The effect of parameters such as ozone concentration, PMS concentration, temperature, cations (Cu2+, Co2+ and Fe2+), cyanide concentration, anions (bicarbonate, carbonate, chloride, nitrite, nitrate and sulfate [SO42−]) and scavengers (ethanol [EtOH], humic acid, TBA and NaN3) was investigated for CN-...