Sharif Digital Repository

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... 

Amorphous lithium metal alloys (LixM, with M=Si, Ge, Sn, …) are attractive anode materials for lithium-ion batteries owing to their high energy-storage capacity and safety characteristics. However, repeated insertion of lithium often leads to chemo-mechanical degradation of the alloy, which can severely reduce the battery capacity and cycle life. Better understanding of the chemo-mechanical response of lithium alloys is needed to guide the design of damage-resistant anode microstructures. In this work, we propose a constitutive theory that couples large, viscoplastic deformations to the insertion and extraction of lithium in amorphous electrode materials. The theory relies on the concept of... 

In this study, we have investigated the use of electrodeposited Au-Pt nanoparticles (AuPtNPs) on indium tin oxide (ITO) for the detection of Hg2+ heavy ions in water samples. The mechanism of AuPtNP electrocrystallization on ITO glass in an aqueous solution containing 0.5 mM HAuCl4 + 0.5 mM H2PtCl6 is described for the first time. The nucleation mechanism of monometallic AuNPs on ITO was found to be progressive; however, a transition from progressive to instantaneous was observed for bimetallic AuPtNPs at elevated overpotentials. The modified ITOs were then assessed for the electrodetection of Hg2+ in aqueous media. It was shown by differential pulse voltammetry (DPV) that the sensitivity of... 

Herein, MIL-101(Fe), CoFe2O4, novel binary (MIL-101(Fe)/CoFe2O4, MIL-101(Fe)/GO and CoFe2O4/GO), and ternary (MIL-101(Fe)/CoFe2O4/(3%)GO and MIL-101(Fe)/CoFe2O4/(7%)GO) magnetic composites based upon the MIL-101(Fe) were synthesized. The XRD, FESEM, TEM, EDX, BET-BJH, FTIR, VSM, DRS, PL, EIS and other electrochemical analyses were applied to characterize samples. The MIL/CoFe2O4/(3%)GO demonstrated the best performance compared to other samples for visible light photocatalytic and photo-Fenton-like degradation of Direct Red 23 (DtR-23), Reactive Red 198 (ReR-198) dyes as well as Tetracycline Hydrochloride (TC-H) antibiotic. Degradation of dyes using the ternary composite after 70 min of... 

Graphene oxide (GO) was chemically modified withpara-aminobenzoic acid (PABA) to immobilize copper(ii) ions on its surface and used as a nanocatalyst for the oxidative C(sp2)-H bond amination reaction. A practical method to prepare Cu2+supported onpara-aminobenzoic acid grafted on GO was reported. The prepared Cu2+@GO/PABA was characterized by FT-IR, XRD, SEM, AFM, TEM, UV-Vis, and ICP techniques. The results showed that the morphology, distribution, and loading of copper ions could be well-adjusted by grafting of PABA on GO. Moreover, just 2 mol% of Cu2+@GO-PABA could catalyze the C-H activation reaction of benzoxazole and benzothiazole with secondary amines in >94% yields. Also, the... 

Scandium is a rare earth element that is not very abundant on Earth, however in recent years due to the employment of scandium in various high-tech fields the interest in the analytical chemistry of this metal is growing. Currently, the methods for scandium quantification are mainly based on inductively coupled plasma atomic emission and mass-spectrometry and to the best of our knowledge no potentiometric sensors for scandium detection were reported so far. This study is devoted to the development of simple and cost-effective ion-selective sensors for quantification of Sc3+ in aqueous media. Employing the variety of lipophilic ligands suggested in liquid extraction for separation of... 

In terms of manufacturability, there is a high tendency to deposit light-absorbing CuInS2 films by solution processing methods like ink-based depositions. In particular, for nanoparticle inks, the synthesis of highly dispersed and stable inks, with uniformity in the deposition process, is a serious challenge. Here, we demonstrate a novel two-step low-temperature CuInS2 film deposition method in which the In2S3 is deposited first. It then partially is converted into CuInS2 through the infiltration of Cu+ ions in the In2S3 layer in a dip-coating process. The resulting films are highly uniform, with diffraction peaks indicating the formation of pure CuInS2 phase. The proper stoichiometry of... 

In this study, graphene oxide fibers are introduced as new graphene oxide (GO) membranes with the capability of ion selectivity. Graphene oxide fibers, like other macro structured membranes, are always associated with cavities and defects. To solve this problem, a 50% combination of graphene oxide suspension including small sheets with an average size of ~ 0.5 µm2 and large sheets with an area of more than 10 µm2 was used. According to the morphological results of scanning electron microscopy, as well as the amount of ionic transport through the fiber, reduction of cavities and its defects were confirmed. Moreover, it was found that ionic current through fibers consist of large and small GO... 

This research reports the preparation and examination of Cadmium Telluride (CdTe) Quantum Dots and doping CdTe QDs with Europium (Eu), Gadolinium (Gd), and Manganese (Mn) prepared in aqueous solution using TGA as a capping agent. Magnetic QDs (MQDs) are important agents for fluorescence (FL) /magnetic resonance (MR) dual-modal imaging due to their excellent optical and magnetic properties. Herein, the chemical bonds, structural, fluorescence, and magnetized properties of CdTe QDs and effect of Mn, Eu, and Gd ions doping on their properties were examined by X-ray powder diffraction (XRD), high-resolution transmission electron microscopy (HRTM), Energy-dispersive X-ray spectroscopy (EDX),... 

Here, cobalt oxide nanostructures synthesized on vertically aligned copper oxide nanowires (NWs) have been investigated as a possible anode material for Lithium-ion batteries (LIBs). Copper oxide NWs were formed by thermal oxidation of electrochemically deposited copper on the stainless steel mesh substrate. The process used allows the formation of highly dense copper oxide NWs with excellent adhesion to the conductive current collector substrate. A simple hydrothermal method was implemented for the deposition of cobalt oxide nanostructures on the copper oxide NWs. The as-prepared binder-free copper oxide@cobalt oxide NWs electrode exhibits a high initial specific capacity of 460 mAh g-1 at... 

Membrane separator based on the polyvinylidene fluoride (PVDF) is prepared via the non-solvent-induced phase separation (NIPS) method with water and ethanol as non-solvent and a mixture of dimethylformamide (DMF) and acetone as solvent. The effect of various acetone/DMF ratios and non-solvent material on the physical and electrochemical properties of the separator is studied by FE-SEM, tensile strength, electrochemical AC-impedance spectroscopy (EIS), thermal stability, and linear sweep voltammetry (LSV). The charge-discharge studies are carried out by fabricating a lithium foil/polymer electrolyte membrane/LiFePO4 cell. The results show that with the change of solvent and non-solvent, the... 

The release of anticoagulant drugs such as warfarin from human serum albumin (HSA) has been important not only mechanistically but also clinically for patients who take multiple drugs simultaneously. In this study, the role of some commonly used drugs, including s-ibuprofen, ascorbic acid, and salicylic acid, was investigated in the release of warfarin bound to HSA in silico. The effects of the aforementioned drugs on the HSA-warfarin complex were investigated with molecular dynamics (MD) simulations using two approaches; in the first perspective, molecular docking was used to model the interaction of each drug with the HSA-warfarin complex, and in the second approach, drugs were positioned... 

LiNi0.8Co0.1Mn0.1O2 (NCM811) has been considered as a promising cathode for Li-ion batteries (LIBs) due to its high electrochemical capacity and low cost; however, poor cycling stability is one of the main restricting factors in industrial applications of the NCM811 cathode material. Notably, the capacity fading and low structural stability of NCM811 are intensified at elevated temperatures. ZrO2- and composite rGO-ZrO2-coated NCM811 were fabricated by a facile wet chemical method and evaluated at 25 and 55 °C to overcome these impediments. The ZrO2 coating provides superior cycling and thermal stability and perfectly protects the cathode active material from deleterious side reactions, and... 

Rare earth oxides with a trivalent nature play a pivotal role in reinforcing the magneto-optical attributes of spinel ferrite nanoparticles by replacing Fe3+ ions. In this study, rare earth Gd oxide doped with CoFe2O4 NPs with a composition of Co1+xGdxFe2-2xO4 (x = 0, 0.05, 0.10, and 0.15) were synthesized using sol-gel auto-combustion. The outcome of Gd cations on the physical, magneto-optical and electrical characteristics of the cobalt ferrite NPs were reported. X-ray diffraction (XRD), and Fourier transform infrared (FTIR) investigations confirmed the single-phase cubic crystalline nature and metal ion stretching in the cobalt ferrite synthesized samples. Decreasing drift in the average... 

Organic-inorganic halide perovskites (OIHPs) have emerged as a promising semiconductor for the fabrication of efficient optoelectronic devices such as photodetectors (PDs). Among all the perovskite compositions, the mixed-halide MAPb(BrxI1-x)3 formulations have gained more attention for photodetection application thanks to their tunable optoelectronic properties and great stability. However, there is still a lack of sufficient understanding of the effect of Br doping on the stability and physical properties of MAPb(BrxI1-x)3 based PDs. In this work, we prepare a series of MAPb(BrxI1-x)3 (x = 0, 0.04, 0.08, 0.12, and 0.16) single crystals (SCs) and investigate the influence of the Br content... 

The presence of pharmaceutical micropollutants in water and wastewater is considered a serious environmental issue. To eliminate these pollutants, biodegradation of pharmaceuticals using enzymes such as laccase, is proposed as a green method. In this study, immobilized laccase was used for the removal of two model pharmaceutical compounds, carbamazepine and diclofenac. Polyvinylidene fluoride (PVDF) membrane modified with multi-walled carbon nanotubes (MWCNTs) were synthesized as a tailor-made support for enzyme immobilization. Covalently immobilized laccase from Trametes hirsuta exhibited remarkable activity and activity recovery of 4.47 U/cm2 and 38.31%, respectively. The results also... 

Separators are one of the most critically important components of lithium-ion batteries to ensure the safe performance of the battery. Commercial polyolefin separators have high thermal shrinkage and low electrolyte uptake, which confines the application of the battery. By using the thermally induced phase separation (TIPS) method, we successfully prepared HDPE/sepiolite nanocomposite separators with high thermal stability and electrolyte wettability. The sepiolite nanofibers are modified with the Vinyltriethoxysilane (VTES) as a coupling agent for better dispersion and interaction in the HDPE matrix. The purpose of fabricating this separator is to decrease the thermal shrinkage and... 

SnO2 is considered as one of the high specific capacity anode materials for Lithium-ion batteries. However, the low electrical conductivity of SnO2 limits its applications. This manuscript reports a simple and efficient approach for the synthesis of Sb-doped SnO2 nanowires (NWs) core and carbon shell structure which effectively enhances the electrical conductivity and electrochemical performance of SnO2 nanostructures. Sb doping was performed during the vapor-liquid-solid synthesis of SnO2 NWs in a horizontal furnace. Subsequently, carbon nanolayer was coated on the NWs using the DC Plasma Enhanced Chemical Vapor Deposition approach. The carbon-coated shell improves the Solid-Electrolyte... 

Background: Water contamination by noxious heavy metals due to urbanization is a global environmental problem. Heavy metal ions pollution makes the water unsuitable for drinking and is also highly toxic to human beings and eco-system. The remediation of heavy metals is therefore very crucial. Methods: Adsorbents based on biopolymer and eco-friendly polymer composites have been developed and fabricated to remediate and remove heavy metals from the ecosystem. Results: In recent years biocomposites have been successful as cost-effective adsorbents for the remediation of various contaminants with their eco-friendly nature and sustainability. Conclusion: This review article gives an overview on... 

Biogenic amines (BAs) are known as substantial indicators of the quality and safety of food. Developing rapid and visual detection methods capable of simultaneously monitoring BAs is highly desired due to their harmful effects on human health. In the present study, we have designed a multicolor sensor array consisting of two types of gold nanostructures (i.e., gold nanorods (AuNRs) and gold nanospheres (AuNSs)) for the discrimination and determination of critical BAs (i.e., spermine (SM), tryptamine (TT), ethylenediamine (EA), tyramine (TR), spermidine (SD), and histamine (HT)). The design principle of the probe was based on the metallization of silver ions on the surface of AuNRs and AuNSs...