Sharif Digital Repository

Computational methods to understand interactions in bio-complex systems are however limited to time-scales typically much shorter than in Nature. For example, on the nanoscale level, interactions between nanoparticles (NPs)/molecules/peptides and membranes are central in complex biomolecular processes such as membrane-coated NPs or cellular uptake. This can be remedied by the application of e.g. Jarzynski's equality where thermodynamic properties are extracted from non-equilibrium simulations. Although, the out of equilibrium work leads to non-conservative forces. We here propose a correction Pair Forces method, that removes these forces. Our proposed method is based on the calculation of... 

Abstract High ductility of metals as well as high strength of ceramics has made the metal/ceramic composites an attractive material for many applications requiring high strength to weight ratios. An important issue in using this material is the behavior of the material and its ceramic-metal interface under various loading, especially at high strain rate. To provide a better understanding of the interface conditions, in this work, a molecular dynamics study of the interface behavior in Al/α-Al2O3 composite as the result of tensile and shear loadings is presented. For this purpose, the reactive force field (ReaxFF) potential function is utilized. The effects of... 

Fused Deposition Modeling with Polypropylene filament was employed to make a lap joint between Polypropylene and pre-punched Al-Mg alloy sheets, in the form of bonds between the polymeric substrate and the additive part and mechanical lock between the additive part and aluminum base sheet. Effects of the joint interface area (hole diameter of 5–13 mm) and preheating of the substrates (room temperature, 50 and 90℃) were investigated on the mechanical properties of the joints. Peak load in the tensile-shear and cross-tension tests increased with enhancement of the joint interface area (up to ˜280 N and ˜160 N, respectively). Higher joint strength in the tensile-shear test compared to the... 

This work aims to present an experimentally verified analytical solution to examine damping properties of systems including viscoelastic treatments. Although there are several methods for characterizing the behavior of three-layer damping systems, the RKU method is the most frequently used one. In this paper, this method is modified such a way that to be applied for a five-layer damping system. The achieved analytical relations are then employed to study the effects of a four-layer vibration-absorbing coating on the dynamic behavior of an aluminum sheet with free-free boundary conditions. Since the vibration-damping properties of the coating are unknowns, its loss factor and shear modulus... 

A fiber coating from polyaniline (PANI) was electrochemically prepared and employed for solid phase microextraction (SPME) of some polycyclic aromatic hydrocarbons (PAHs) from water samples. The PANI film was directly electrodeposited on the platinum wire surface in sulfuric acid solution using cyclic voltammetry (CV) technique. The applicability of this coating was assessed employing a laboratory-made SPME device and gas chromatography with mass spectrometry (GC-MS) for the extraction of some PAHs from the headspace of aqueous samples. Application of wider potential range in CV led to a PANI with more stability against the temperature. The homogeneity and the porous surface structure of the... 

Coverage is one of the most important parameters which is always used in practice to characterize a shot peening process. At the same time however, it is the most missing parameter in the finite element simulations of this process. This study aims to relate shot peening simulation to the actual coverage that is developed during the process. Accordingly, two important models from literature are re-simulated and their capability to predict an actual coverage is assessed. Results of this study illustrate that full coverage situation is not captured by these models. Thereafter, a random finite element simulation along with a step by step examination of the treated surface is adopted in order to... 

Pulse-potential coelectrodeposition of reduced graphene oxide/zinc (rGO-Zn) nanocomposite coating is directly controlled upon a steel substrate from a one-pot aqueous mixture containing [GO-/Zn2+]δ+ nanoclusters. GO nanosheets are synthesized by modified Hummer's approach while Zn cations are produced in the solution and deposited on GO nanosheets using anodic dissolution technique. Eventually, nanoclusters are reduced to rGO-Zn film through an electrochemical process. Chemical composition, surface morphology, and corrosion resistance of the thin film are characterized. Results show that the corrosion resistance of rGO-Zn coating is approximately 10 times more than the bare steel. © 2018 S.... 

An aniline-based polymer was electrochemically prepared and applied as a new fiber coating for solid phase microextraction (SPME) of some priority phenols from water samples. The polyaniline (PANI) film was directly electrodeposited on the platinum wire surface in sulfuric acid solution using cyclic voltammetry (CV) technique. The efficiency of new coating was investigated using a laboratory-made SPME device and gas chromatography with flame ionization detection for the extraction of some phenols from the headspace of aqueous samples. The scanning electron microscopy (SEM) images showed the homogeneity and the porous surface structure of the film. The results obtained proved the ability of... 

A novel nebulizing spray hydrolysis approach was used for preparation of semi-transparent superhydrophobic coatings. Methyltrimethoxysilane was dissolved in water:ethanol mixture and ultrasonically sprayed on different substrates. Superhydrophobic coatings with a contact angle (CA) as high as 164° and a sliding angle below 5° were obtained. FESEM and AFM revealed a hierarchical micro-nano binary structure with nanometric roughness of the coatings. The coated glass substrate exhibited transmittance close to 80%. The prepared coating showed great self-cleaning and water jet repellency behaviors. The superhydrophobicity of the samples was remained after subjecting to ambient conditions for 50... 

Simultaneous enhancement of osseointegration and bacterial infection prohibition through surface modifications is a challenging but promising approach to achieve durable implantation. To that end, we present a multifunctional surface coating composed of graphene nanolayers and hierarchical well-aligned TiO2 nanotubes with a nanoporous top layer (cRTNT). FESEM studies reveal tunable increasing island morphologies of graphene nanolayers (G) on cRTNT by a cyclic voltammetry process. XPS analysis shows that the enhanced interface chemistry is due to TiO2-carbon bonding. The roughness of the sample containing a medium amount of graphene, cRTNT-75%GO, was calculated ∼289 nm, which was 543% higher... 

In this research, inorganic copper thiocyanate (CuSCN) hole transport layer (HTL) was applied in conventional structure of perovskite solar cells (PSCs). Besides, mixed halides perovskite (Cs0.05(MA0.17FA0.83)0.95Pb(I0.83Br0.17)3) was utilized as the light absorbing layer and deposited on FTO/compact TiO2 substrates through a one-step coating method in ambient condition. The mentioned perovskite is more stable against high temperature, high irradiation and humidity compared to commonly applied MAPbI3 perovskite. Nevertheless, the CuSCN could not be well dissolved in usual dipropyl sulfide solution and should be deposited for several times to achieve suitable thickness, this could reduce the... 

A thin coating made of linear elastic functionally graded material (FGM) perfectly bonded to an elastic substrate is considered. This work which is of particular interest to tribological community is devoted to the determination of the thermal and mechanical stresses due to mixed normal and tangential Hertzian surface pressure. The thermomechanical properties of the FGM coating are assumed to vary exponentially through the thickness. Solutions for temperature rise and stresses are obtained by use of Fourier transform technique. The influences of coating thickness, Peclet number and friction coefficient on temperature rise and stresses in the FGM coating are investigated. Comparative studies... 

A new unbreakable solid phase microextraction (SPME) fiber coating based on aniline-silica nanocomposite was electrodeposited on a stainless steel wire. The electropolymerization process was carried out at a constant deposition potential, applied to the corresponding aqueous electrolyte containing aniline and silica nanoparticles. The scanning electron microscopy (SEM) images showed the non-smooth and the porous surface structure of the prepared nanocomposite. The applicability of the new fiber coating was examined by headspace-solid phase microextraction (HS-SPME) of some environmentally important polycyclic aromatic hydrocarbons (PAHs), as model compounds, from aqueous samples.... 

Titanium is a highly reactive metal with an inclination to compose with oxygen. In order to increase its corrosion resistance and application, therefore, a thin layer of titanium oxide is produced on the surface by chemical and electrochemical methods. In the present research, titanium has been anodized in 20 M of NaOH solution under potentiostatic conditions at constant voltages of 25 and 35 V. The microstructure of the anodic layers has been studied by the use of a Scanning Electron Microscope (SEM) and X-Ray Diffraction (XRD). The results indicated that the structure of the anodic layers is amorphous with low porosity and that thickness increases with an increase in anodizing voltage. The... 

In this work, a novel and facile synthesis process to fabricate single crystalline organometal halide perovskite nanowires has been successfully developed. Nanowires were grown in a high density ordered array from metal nanoclusters inside anodic aluminum oxide templates using a non-catalytic chemical vapor deposition method. Specifically, perovskite NWs were grown as a result of the reaction between methylammonium iodide (MAI) and the Pb/Sn (Pb or Sn) metal in anodic aluminum oxide templates under optimal conditions. The characterization results show that there is a reaction zone at the interface between the perovskite material and metal, at the bottom of the anodic aluminum oxide... 

A hierarchical superhydrophobic surface is prepared via a two-step boiling water immersion process and anodization of the treated aluminum substrate in a novel hydrophobic electrolyte of aluminum nitrate and stearic acid mixture at room temperature. The immersion time in boiling water had a significant influence on the morphology and durability of the sample. A pseudoboehmite coating is created on the aluminum surface during the boiling process, as revealed by the field emission scanning electron microscopy (FE-SEM) and Fourier transform infrared (FTIR) spectrophotometer results. The energy-dispersive x-ray spectroscopy analysis confirmed the formation of hydrophobic coating surface after... 

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... 

A surface to separate oil–water mixtures is a global concern and highly needed particularly in oil industries. The present study was conducted to create a novel superhydrophilic/superoleophobic nanocomposite coating on the stainless-steel mesh for the aim of oil/water separation. Different hydrophilic resins along with PFOA as oleophobic agent with 15 flours in its chemical structure and various oxide nanoparticles containing SiO2 and TiO2 at different concentrations were studied to achieve superhydrophilic/superoleophobic surface. The fabricated nanocomposites were fully characterized via field-emission scanning microscopy (FESEM), atomic force microscopy (AFM) and Fourier-transform... 

Abstract: In this study, chitosan–Laponite nanocomposite coatings with bone regenerative potential and controlled drug-release capacity are prepared by electrophoretic deposition technique. The controlled release of a glycopeptide drug, i.e. vancomycin, is attained by the intercalation of the polymer and drug macromolecules into silicate galleries. Fourier-transform infrared spectrometry reveals electrostatic interactions between the charged structure of clay and the amine and hydroxyl groups of chitosan and vancomycin, leading to a complex positively-charged system with high electrophoretic mobility. By applying electric field the charged particles are deposited on the surface of titanium... 

In this study, the anticorrosive effect of dodecylbenzenesulfonicacid-doped polyaniline nanoparticles [n-PANI (DBSA)] as a conductive polymer was investigated using electrochemical impedance spectroscopy (EIS) and X-ray photoelectron spectroscopy (XPS) techniques. Initially, the n-PANI (DBSA) were successfully synthesized via inverse microemulsion polymerization leading to the spherical nanoparticles with an average diameter less than 30 nm. Two coating systems including 1 wt% n-PANI(DBSA) blended epoxy ester (n-PANI(DBSA)/EPE) and neat epoxy ester (EPE) were coated on the carbon steal substrate. The anticorrosion performance of the prepared coatings was studied using EIS measurement in 3.5%...