Sharif Digital Repository

Exploring bi-functional electrocatalysts with excellent activity, good durability, and cost-effectiveness for electrochemical hydrogen and oxygen evolution reactions (HER and OER) in the same electrolyte is a critical step towards a sustainable hydrogen economy. Three main features such as high density of active sites, improved charge transfer, and optimized electronic configuration have positive effects on the electrocatalyst activity. In this context, understanding structure–composition–property relationships and catalyst activity is very important and highly desirable. Herein, for the first time, we present the design and fabrication of novel MOF-derived ultra-small Ru/RuO2 nanoparticles... 

In this paper, an atomistic–continuum homogenization multiscale method is developed to study the nonlinear behavior of heterogeneous nanomaterials. The atomistic representative volume element (RVE) with vacancy and/or void defects are analyzed by employing the fully atomistic method, in which the nucleation, migration, and elimination of dislocation, as well as the dislocation-vacancy interaction, are captured. The coarse-scale material domain is modeled within the framework of the nonlinear finite element method, and the impression of nanoscale material defects is investigated by upscaling the stress tensor and tangent modulus from the atomistic RVE based on the Hill-Mandel principle. The... 

The electrokinetic energy conversion, electroviscous effect, and induced internal and external magnetic fields in a smart polyelectrolyte grafted "soft"nanopore with pH responsiveness are studied here using an efficient molecular theory approach. The analysis is based on writing the total free energy of the system, including the conformational entropy of the flexible, self-avoiding polymer chains and the translational entropy of the mobile species, the electrostatic interactions, and the free energy due to chemical equilibrium reactions. Then, the free energy is minimized, while satisfying the necessary constraints to find the equilibrium state of the system. The predictions of the model are... 

A cavity resonator containing graphene nanopores (GNPs), along with a metallic layer (Ag, as a reflector) and a dielectric layer (SiO2, as a spacer), has been proposed for broadband wide-angle absorption of light. The GNP/SiO2/Ag multilayers showed high significant increase in the absorption efficiency (with respect to the G/SiO2/Ag multilayer) in a broad spectral range (from ultra-violet (UV) and visible range to near-infrared (NIR)), due to the cavity resonance and absorptions induced by the oxygen-containing functional groups formed around the nanopores of graphene. The dependences of the cavity resonance absorption on the quality of the GNP layer, dimension of the cavity and the incident... 

Graphene, due to its unique excellent properties, is proposed as a developing method with high efficiency compared to classical water desalination methods. In this regard, charging the membrane is considered a promising and effective approach to enhance the performance of the graphene membrane. In this research, by using molecular dynamics simulations, the water desalination by charged multilayer graphene is evaluated and the influence of electric charge amount and geometric parameters, including the pore diameter and the interlayer distance, are investigated. According to the results, the multilayer nanoporous graphene with 16.35 Å pore diameter, in which the electric charge is distributed... 

Aperiodic perforated graphene layers were synthesized and used in fabrication of optical nanocavity absorbers. Chemical vapor deposition-grown graphene (Gr) layers were exposed to oxygen plasma etching to obtain the perforated graphene (pGr). The fabricated pGr/SiO2 (68 nm)/Ag (150 nm) nanocavity could present significant higher optical absorption, especially at around 530 nm wavelength region, as compared to a benchmark Gr/SiO2 (68 nm)/Ag (150 nm) sample. The effect of pore size of the pGr layer on the absorption property of the nanocavity has been studied by both experimental and numerical methods. The dependence of the absorption property of the nanocavity on the incident angles of... 

A temperature-induced degenerate p-type graphene nanopore/reduced graphene oxide (GNP/rGO) heterojunction-based nanodevice was prepared and studied for the first time, showing a robust negative differential resistance (NDR) feature. In this regard, cellulose-based perforated graphene foams (PGFs), containing numerous nanopores (with an average size of ∼2 nm surrounded by nearly six-layer rGO walls) were synthesized using bagasse as a green starting material. The PGFs with an essential p-type semiconducting property showed a band gap energy of ∼1.8 eV. The observed two-terminal NDR peak could present stable and reversible features at high temperatures of 586-592 K. It was demonstrated that... 

The water desalination process using nanoporous single-layer graphene membranes is simulated through classical molecular dynamics. The effect of nanopores shapes on the capacity of the membrane for filtration of water is investigated. According to the results, the geometry of the nanopores considerably affects the performance of the membrane and can completely change the water flow rate and salt rejection. The results reveal that the effective area of the nanopores plays a critical role and for a better understanding of the impact of this parameter, aspect ratio and the equal diameter of noncircular pores based on different methods such as equal area, equal perimeter, and hydraulic diameter... 

Resistive pulse sensing (RPS) has proved to be a viable method for the detection and characterization of micro and nano particles. Modern fabrication methods have introduced different nanopore geometries for resistive pulse sensors. In this paper, we have numerically studied the effects of membrane thickness and the pore's cone angle, as the main geometrical parameters, on the sensing performance of the nanopores used for nanoparticle detection in the resistive pulse sensing method. To compare the sensing performance, three resistive pulse quality parameters were investigated-sensitivity, pulse duration and pulse amplitude. The thorough investigation on the relations between the geometrical... 

In this study, the mechanisms of passing water and salt ions through nanoporous single-layer graphene membrane are simulated using classical molecular dynamics. The effects of functional groups placed in nanopores and feed water's salt concentration on water desalination are investigated. In order to understand the role of functional groups in desalination process, Methyl, Ethyl and a combination of Fluorine and Hydrogen molecules are distributed around the nanopores. In all cases, different number of functional molecules is employed in order to find an optimum distribution of the groups at hand. The results show that an appropriate distribution of Alkyl groups can properly stop the salt... 

Activated carbon (AC) is an inert adsorbent material that has widely been used in water treatment or removing of environmental pollutants from water. In order to improve the adsorption of AC, which highly depends on its pore size and surface area, we prepared highly porous adsorbent composites of activated carbon (AC)/chromium-based MOF (MIL-101(Cr)). The composite has a high specific surface area of 2440 m2 g−1 and total pore volume of 1.27 cm3 g−1. To show the efficiency of the composite as an adsorbent, the removal kinetics of anionic dyes (Direct Red 31 and Acid Blue 92) from aqueous solutions dependent on the amount of composite, adsorption time, concentration of dye and pH is... 

We conduct an experimental investigation on the pool boiling enhancement in DI water on nanoporous surfaces. The surfaces are modified by anodic oxidation, and cavities with 2 mm diameter and pitches between 2.5 and 5 mm applied on them using EDM method filled with a two-part epoxy with low thermal conductivity properties. The capillary wicking action of the superhydrophilic nanoporous oxide layer enhances the rewetting and spreading of the liquid to dry-spots during boiling. The epoxy disks remain wet and prevent merging bubbles during the pool boiling experiment and a 2-D microflow is induced toward dried regions with synergic effects of nanoporous surface absorption, create a considerable... 

Water desalination methods on the basis of newly developed graphene-based membrane have been introduced as a more efficient alternative for the conventional water purification technologies such as classical thermal desalination and reverse osmosis (RO). However, the increase of water permeation rate and ion rejection are still the main subjects in this field. In this study, a new method based on using oscillating electric field is proposed to improve the performance of nanoporous graphene. The effects of the amplitude and oscillation frequency of the electric field and the pore size of the membrane on the water permeation and salt rejection are studied by conducting molecular dynamics... 

In this research, we investigate the effect of alkali metal cations including Li, Na and Cs in hydrothermal solution on the morphology, stability, and photoactivity of nanostructured TiO2 nanoflakes as a photoanode. The TiO2 nanoflakes are formed through hydrothermal treatment of Ti foil in 1.0 M LiOH, NaOH or CsOH at 100 °C for 3 h. By subsequent thermal reduction of the structure in an optimized Ar/H2 environment, conductive TiO2 nanoflakes were formed. The reduction treatment remarkably improves the photocurrent density of the TiO2 nanoflakes and has the highest impact on the sample treated in the NaOH alkali solution. For the nanoflakes produced in NaOH alkali solution, the bandgap is... 

This study aimed to prepare nanoporous anodic alumina on AA3003-H14 aluminum alloy using a mild anodization process with minimal working voltage and treatment time. The microstructural features, mechanical properties, and tribocorrosion behavior of the coatings were assessed to determine the optimum conditions for the fabrication of nanoporous anodic alumina on AA3003-H14 alloy. The microstructural analysis showed both uniform and nonuniform pore nucleations during anodization in H2SO4/C2H2O4, H2SO4/H2CrO4, and EG/H2O/NH4F electrolytes, where the optimal nanoporous structure with an average thickness, porosity, pore diameter, and interpore distance of 382 nm, 19%, 16 nm, and 35 nm,... 

We use an efficient molecular theory approach to study electrokinetic flow within a pH-responsive nanopore grafted with a polyelectrolyte (PE) brush. The flow rate, migration and convective conductance, electric potential and velocity fields, species distributions and the degree of ionization of the weak PE functional groups and nanopore selectivity are obtained and interpreted while considering pH-induced surface charges. The theory is generally based on writing the overall free energy of the system including the entropies arising from the conformations of flexible, excluded volume chains, the mixing of mobile species, electrostatic contribution, and the free energy due to the chemical... 

This article presents a novel armchair graphene nanoribbon (AGNR) field-effect transistor with engineered nanopores for resonant tunneling. Two rectangular nanopores are punched to create two potential barriers and one quantum well. Channel and source and drain contacts are AGNR, indicating structure homogeneity. Nonequilibrium Green's function and Poisson's equations are used for structural analysis. The input variables are well width (WW), drain voltage (VD), and barrier width (BW). The effects of repositioning nanopores and AGNR type (i.e., semiconductor and semimetal) are also studied. The impact of the parameters on the density of states, transmission probabilities, peak current (IP)... 

In this work, we present the design and fabrication of a novel nanocomposite based on noble metal and metal oxide nanoparticles dispersed on highly porous carbon obtained via the pyrolysis of an inorganic complex and metal-organic frameworks. This nanocomposite is prepared by a two-step procedure: first, the composite support of nanoporous carbon (NPC) is obtained by the direct carbonization of the Cr-benzene dicarboxylic ligand (BDC) MOF in an Argon atmosphere at 500 °C (Cr2O3-NPC). A mixture containing Cr2O3-NPC and [PtCl(SnCl3)(SMe2)2] is then prepared, and underflow of Argon is heated to 380 °C. Finally, Pt-SnO2 nanoparticles are loaded on the Cr2O3-NPC support, and the obtained... 

Metal-organic framework (MOF) based graphene oxide (GO) recently merits of attention because of the relative correspondence of GO with metal ions and organic binding linkers. Furthermore, introducing the GO to the Co-MOF to make a new nanoporous hybrid have are improved the selectivity and stability of the Co-MOF. Here the graphene oxide/cobalt metal organic framework (GO/Co-MOF) was synthesized by a solvothermal process using cobalt salt and terephthalic acid and used for biocidal activity, against the growth of the Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus bacteria. X-ray diffraction, Fourier transform infrared spectroscopy and Raman spectroscopy were confirmed... 

A two-stage thermocatalytic upgrading process using a novel catalyst was investigated to produce light olefins and liquid fuels from fuel oil. The upgraded oil from the first thermal stage demonstrated lower viscosity and higher crackability compared to the virgin feedstock. In the next step, the vapor-phase catalytic cracking of the upgraded fraction was implemented over a novel nanoporous composite catalyst, characterized by the XRD, FTIR, NH3- TPD, and N2 physisorption techniques. In total, more than 55 wt% of light olefins, particularly propylene (25.5 wt%) together with 25.4 wt% and 32.5 wt% of gasoline and diesel fuel were obtained in this process. © 2019, © 2019 Taylor & Francis...