Sharif Digital Repository

The dielectric constant e of interfacial water has been predicted to be smaller than that of bulk water (e ≈ 80) because the rotational freedom of water dipoles is expected to decrease near surfaces, yet experimental evidence is lacking. We report local capacitance measurements for water confined between two atomically flat walls separated by various distances down to 1 nanometer. Our experiments reveal the presence of an interfacial layer with vanishingly small polarization such that its out-of-plane e is only ~2. The electrically dead layer is found to be two to three molecules thick. These results provide much-needed feedback for theories describing water-mediated surface interactions and... 

Actin is known as the most abundant essentially protein in eukaryotic cells. Actin plays a crucial role in many cellular processes involving mechanical forces such as cell motility, adhesion, muscle contraction, and intracellular transport. However, little is known about the mechanical properties of this protein when subjected to mechanical forces in cellular processes. In this article, a series of large-scale molecular dynamics simulations are carried out to elucidate nanomechanical behavior such as elastic and viscoelastic properties of a single actin filament. Here, we used two individual methods namely, all-atoms and coarse-grained molecular dynamics, to evaluate elastic properties of a... 

We report an approach for collecting, charging, and exceedingly fast motion of silver nanowires (Ag NWs) using an external static electric field. With a proper choice of suspension medium, dispersed Ag NWs can be efficiently driven to align and accumulate vertically on the edges of two parallel gold microelectrodes on a glass substrate surface by dielectrophoresis. Then, at sufficiently high electric fields (> 2.0 × 10 5 V/m), these NWs break at the electrode contact point while carrying some net charge. Afterwards, they immediately accelerate in the field direction and, despite an extremely low Reynolds number for the motion of NWs in viscous liquids, move with high speeds (> 25 mm/s)... 

In this paper we present experimental results describing electrical readout of the mechanical vibratory response of graphene-doped fibers by employing electrical actuation. For a fiber resonator with an approximate radius of 850 nm and length of 100 m, we observed a resonance frequency around 580 kHz with a quality factor (Q) of about 2511 in air at ambient conditions. Through the use of finite element simulations, we show that the reported frequency of resonance is relevant. We also show that the resonance frequency of the fiber resonators decreases as the bias potential is increased due to the electrostatic spring-softening effect  

Natural and synthetic anion receptors are extensively employed, but the structures of their bound complexes are difficult to determine in the liquid phase. Infrared spectroscopy is used in this work to characterize the solution structures of bound anion receptors for the first time, and surprisingly only two of three hydroxyl groups of the neutral aliphatic triols are found to directly interact with Cl-. The binding constants of these triols with zero to three CF3 groups were measured in a polar environment, and KCD3CN(Cl-) = 1.1 × 106 M-1 for the tris(trifluoromethyl) derivative. This is a remarkably large value, and high selectivity with respect to interfering anions such as, Br-, NO3 -... 

The nonlinear dynamics of a bistable micro/nano-electro-mechanical system resonator composed of an arch-shaped microbeam is investigated. The initially curved microbeam is actuated through a combined DC and AC electrostatic parallel plate field. A single degree of freedom model obtained using the Galerkin's decomposition method with distributed electrostatic force is implemented in order to investigate the resonator dynamics near its primary resonance. According to the shape of the potential energy function which depends on the system parameters, the nonlinear dynamics of the system are classified into certain categories. The appearance of various nonlinear phenomena including dynamic... 

Polyols were used as model ligands for Mg2+, Ca2+, and Zn2+ complexes to study the role of the hydrogen bond network on the metal binding affinity and modulation of successive pKa values using density functional theory. The results confirm that the acidity of polyols dramatically increases upon metal complexation in the order Zn2+ > Mg2+ > Ca2+. For example, the three H-site positions in the hydroxyl groups of the heptaol, bound to Zn2+, are 11.2, 29.9, and 30.9 pKa units (in methanol) more acidic than those of pure heptaol. This acidity enhancement leads to making polyols as good ligands toward complexation. For instance, the formation constants of the heptaol in the presence of Zn2+, Mg2+,... 

In the present study, capability of nanodiamond (ND) for the adsorption of anionic (methyl orange, MO) and cationic (methylene blue, MB) dyes from aqueous solution was investigated. Employing fourier transform infrared (FTIR) spectroscopy, Boehm titration method and zeta potential, it was found that the simple thermal oxidation of ND at 425 °C, increased the content of carboxylic acid of ND and accordingly the zeta potential of ND decreased considerably. Therefore, a series of oxidized NDs (OND) at various oxidation times and as-received untreated ND (UND) was used as adsorbents of MO and MB. The adsorption experiments exhibited that UND had large adsorption capacity, very fast adsorption... 

This paper provides a perspective on the current knowledge and potential areas of future research related to electrostatics in fluidized beds. Aspects addressed include characterization techniques, charge generation and dissipation mechanisms, interplay between the electrostatics and hydrodynamics, charge control methods, applications of tribo-electrostatic fluidization systems, and computational simulations which account for electrostatic charges. This is a complex research field involving fluid mechanics, powders and electrical physics, with potential rewards in terms of safety, process monitoring and new applications. © 2018 Elsevier B.V  

A novel combination of discontinuous molecular dynamics and the Langevin equation, together with an intermediate-resolution model of proteins, is used to carry out long (several microsecond) simulations in order to study transport of proteins in nanopores. We simulated single-domain proteins with the α-helical native structure. Both attractive and repulsive interaction potentials between the proteins and the pores' walls are considered. The diffusivity D of the proteins is computed not only under the bulk conditions but also as a function of their "length" (the number of the amino-acid groups), temperature T, pore size, and interaction potentials with the walls. Compared with the... 

In this work, for the first time, we presented a novel design strategy to fabricate a new type of Octa-aminopropyl polyhedral oligomeric silsesquioxane hydrochloride salt (OA-POSS)-based Alg/PAAm DN gels, consisting of PAAm gel as the first chemical network and Alg/OA-POSS gel as the second chemical-physical network. Incorporation of OA-POSS nanoparticles with various feed ratio into the second network not only led to form strong coordination interactions but also in comparison to the other Alg/PAAm gels demonstrated superior mechanical properties. pH, temperature, contact time and salt effects parameters were studied on the swelling and dye removal properties of the synthesized DN hybrid... 

The derivatives of glucose such as glucosamine (β-D-GlcN) and N-acetyl-D-β-glucosamine (GlcNAc) are significant in several biological systems. D-GlcN has been used widely to treat osteoarthritis in humans and animal models as well as GlcNAc has been proposed as a treatment for autoimmune diseases. The DFT/B3LYP/6–311++G (d,p) method as well as QTAIM and NBO analyses were used to the acidity values of D-GlcN and GlcNAc sugars and their complexes with alkali ions in the gas phase. The Li+, Na+ and K+ prefer bi-dentate chelate in these complexes. The computed results indicate that metal ion affinity (MIA) in GlcNAc is higher than that in D-GlcN. There are direct correlations between the MIA... 

Wettability alteration is the principal low-salinity-effect (LSE) in many oil-brine-rock (OBR) systems. Our recent experimental results have demonstrated that wettability alteration by low salinity is slow. It is expected that the electrical behavior of oil/brine and rock/brine interfaces and the water film geometry control both the transient hydrodynamic pressure, and the time-scale of ionic transport in the film, thus the kinetics and degree of wettability alteration. In this paper, the electro-diffusion process induced by the imposed ionic strength gradient is simulated by solving Poisson-Nernst-Planck equations in a water film bound between two charged surfaces, using a finite... 

A series of metal-organic frameworks (MOFs) based on aluminum-benzene dicarboxylates (MIL-53, NH2-MIL-53, and NH2-MIL-101) at different ratios have been synthesized, and their adsorption performances for methotrexate (MTX), an anti-cancer drug, have been investigated in terms of adsorption kinetics, isotherms, solution pH, thermodynamics, mechanism, and recyclability. Maximum adsorption values of 374.97, 387.82, and 457.69 mg/g were observed for MIL-53, NH2-MIL-53, and NH2-MIL-101, respectively. Our study shows that adsorption capacity of MTX depends not only on surface area and pore volume but also on the zeta potential and the presence of suitable functional groups. Higher adsorption of... 

A series of metal-organic frameworks (MOFs) based on aluminum-benzene dicarboxylates (MIL-53, NH2-MIL-53, and NH2-MIL-101) at different ratios have been synthesized, and their adsorption performances for methotrexate (MTX), an anti-cancer drug, have been investigated in terms of adsorption kinetics, isotherms, solution pH, thermodynamics, mechanism, and recyclability. Maximum adsorption values of 374.97, 387.82, and 457.69 mg/g were observed for MIL-53, NH2-MIL-53, and NH2-MIL-101, respectively. Our study shows that adsorption capacity of MTX depends not only on surface area and pore volume but also on the zeta potential and the presence of suitable functional groups. Higher adsorption of... 

Introduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule–CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession code 2L24) into CNTs and hydroxylated CNTs (HCNTs) is discussed. Results: The van der Waals (vdW) interaction energy of CNT–peptide and HCNT–peptide complexes decreased, reaching −110.6 and −176.8 kcal.Mol−1, respectively, once encapsulation of the peptide inside... 

The delivery of growth factors is often challenging due to their short half-life, low stability, and rapid deactivation. In native tissues, the sulfated residual of glycosaminoglycan (GAG) polymer chains of proteoglycans immobilizes growth factors through the proteoglycans'/proteins' complexation with nanoscale organization. These biological assemblies can influence growth factor-cell surface receptor interactions, cell differentiation, cell-cell signaling, and mechanical properties of the tissues. Here, we introduce a facile procedure to prepare novel biomimetic proteoglycan nanocarriers, based on naturally derived polymers, for the immobilization and controlled release of growth factors.... 

Dilational and shear viscoelasticities are important properties of interfacial layers. These quantities are particularly relevant in all systems which contain a huge internal interfacial area such as foams and emulsions. Therefore, also the 3D rheological behavior of foams or emulsions studied by respective methods is superimposed by the 2D interfacial rheology.We report on recent developments in dilational and shear rheology from an experimental point of view as well as discuss the state of the art of the underlying theories. Examples of most relevant experiments are also presented and discussed. Although not yet extensively investigated, the links between bulk rheology of foams and... 

In this paper, size dependent static behavior of micro and nano cantilevers actuated by a static electric field including deflection and pull-in instability, is analyzed implementing nonlocal theory. Euler-bernoulli assumptions are made to model the relation between deflection of the beam and bending moment. Differential form of the constitutive equation of nonlocal theory is used to find the revised equation for bending moment and substituting in the equilibrium equation of electrostatically actuated beams final nonlinear ordinary differential equation is arrived. Also the boundary conditions for solving the equation are revised and to analyze the size effect better governing equation is... 

Determination of effective transport properties of droplet-hydrogel composites is essential for various applications. The transport of ions through a droplet-hydrogel composite subjected to an electric field is theoretically studied as an initial step toward quantifying the effective transport properties of droplet-hydrogel composites. A three-phase electrokinetic model is used to derive the microscale characteristics of the polyelectrolyte hydrogel, and the droplet is considered an incompressible Newtonian fluid. The droplet-hydrogel interface is modeled as a surface, which encloses the interior fluid. The surface has the thickness of zero and the electrostatic potential ζ. Standard...