Sharif Digital Repository

This Letter is devoted to the investigation of the tip, substrate and particle flexibility effects on the elastic deformation, the maximum repulsive force and the topography images in tapping mode (amplitude modulation) atomic force microscopy (TM-AFM). Several quantitative comparisons among the different models are presented and the effects of the elastic deformations on TM-AFM measurement are investigated  

The absolute free energy of solvation of benzene and perfluorobenzene was measured in supercritical carbon dioxide using the expanded-ensemble method in the context of Monte Carlo (MC) Simulations. The MC calculations were carried out at 12 state points on the solvent phase diagram: (ρr = 0.5, 1.0, 1.5, 2.0; Tr = 1.01, 1.10, and 1.20). These conditions were chosen to address the accurance of specific molecular interactions between CO2 and fluorine. The greater stability of perfluorobenzene observed over all states investigated in this study attributed to the greater solvent accessible surface area and 25-30% increase in the strength of the interaction of this molecule with CO2 in the... 

Although medical advancements have successfully helped a lot of couples with their infertility by assisted reproductive technologies (ART), sperm selection, a crucial stage in ART, has remained challenging. Therefore, we aimed to investigate novel sperm separation methods, specifically microfluidic systems, as they do sperm selection based on sperm and/or the female reproductive tract (FRT) features without inflicting any damage to the selected sperm during the process. In this review, after an exhaustive studying of FRT features, which can implement by microfluidics devices, the focus was centered on sperm selection and investigation devices. During this study, we tried not to only point to... 

Serrated flow was investigated in superalloy IN738LC, a nickel-base γ′ age-hardened alloy. In this material serrated flow appeared between 350 and 450 °C and strain rate of (8.77 × 10-5 to 8.77 × 10-3) s-1. Activation energy for this process was calculated to be 0.69-0.86 eV which is in good agreement with the values reported for similar alloys. Results show that the diffusion rate of substitutional solute atoms at this temperature range is too low to cause this effect. This suggests that the interaction of solute atoms and moving dislocation is responsible for the observed serrated flow in this alloy. © 2007 Elsevier B.V. All rights reserved  

To evaluate the selectivity and efficiency of solid phase microextraction (SPME) fiber coatings, synthesized by sol-gel technology, roles of precursors and coating polymers were extensively investigated. An on-line combination of capillary microextraction (CME) technique and high performance liquid chromatography (HPLC) was set up to perform the investigation. Ten different fiber coatings were synthesized in which five of them contained only the precursor and the rests were prepared using both the precursor and coating polymer. All the coatings were chemically bonded to the inner surface of copper tubes, intended to be used as the CME device and already functionalized by self-assembly... 

A quantitative structure-retention relationships model has been developed to study the retention behavior of 87 aliphatic and aromatic compounds in Reversed-Phase Liquid Chromatography (RPLC) on five bonded-phase columns differing in silanol group acidity. Six numerical descriptors of Molecular Mass (M), partial charge of the most negative atom (NPCH), partial charge of the most positive hydrogen (PCHH), van der Waals volume (VOLUME), Dipole Moment (DIMO), and Highest Occupied Molecular Orbital (HOMO) have been calculated for each compound. A separate Multiple Linear Regression (MLR) model has been developed using the six descriptors for each column. Partial Least Square (PLS) combined with... 

In this study, superparamagnetic iron oxide nanoparticles (SPION) embedded by folic acid (SPION-folate) were prepared by a modified co-precipitation method. The structure, size, morphology, magnetic property and relaxivity of the SPION-folate were characterized systematically by means of XRD, VSM, HRSEM and TEM and the interaction between folate and iron oxide (Fe3O 4) was characterized by FT-IR. The particle size was shown to be ≈5-10 nm. To ensure biocompatibility, the interaction of these SPION with mouse connective tissue cells (adhesive) was investigated using an MTT assay. Consequently, gallium-67 labeled nanoparticles ([67Ga]-SPION-folate) were prepared using 67Ga with a high labeling... 

Cationic polymers such as poly-L-lysine (PLL) are able to interact electrostatically with DNA to produce polymeric systems with nanometric diameters due to the neutralization and accumulation of DNA. This study integrates the outstanding properties of carbon quantum dots (CQDs) with PLL to develop a novel gene delivery vehicle with a core-shell hybrid nanostructure. The CQD/PLL core-shell nanoparticles (NPs) were, therefore, synthesized in such a way that they had narrow size distribution and an average diameter under 10 nm, both of which were confirmed by dynamic light scattering (DLS) and transmission electron microscopy (TEM). Fourier transform infrared (FTIR) spectroscopy exhibited that... 

Benzopyrans, or chromenes, are widespread in nature and are considered to be a privileged scaffold in medicinal chemistry. Herein, we report the first organocatalyzed asymmetric synthesis of chiral benzopyrans. The benzopyran unit is constructed through a domino reaction involving an oxa-Michael attack of salicylic aldehyde derivatives onto α,β-unsaturated aldehydes, activated through iminium-ion formation with the organocatalyst, followed by an intramolecular aldol reaction and subsequent elimination of water. This overall reaction sequence provides benzopyrans with aromatic C-2 substituents in up to 60% yield and 60% enantioselectivity, while C-2 aliphatic analogues can be obtained in 90%... 

The pharmaceutical industry is facing enormous challenges due to high drug attribution rates. For the past decades, novel methods have been developed for safety and efficacy testing, as well as for improving early development stages. In vitro screening methods for drug-receptor binding are considered to be good alternatives for decreasing costs in the identification of drug candidates. However, these methods require lengthy and troublesome labeling steps. Biosensors hold great promise due to the fact that label-free detection schemes can be designed in an easy and low-cost manner. In this paper, for the first time in the literature, we aimed to compare the potential of label-free optical and... 

This paper aims to give a comprehensive atomistic modeling of the nanomechanical behavior of actin monomer. Actin is a ubiquitous and essential component of cytoskeleton which forms many different cellular structures. Despite for several years great effort has been devoted to the investigation of mechanical properties of the actin filament, studies on the nanomechanical behavior of actin monomer are still lacking. These scales are, however, important for a complete understanding of the role of actin as an important component in the cytoskeleton structure. Based on the accuracy of atomistic modeling methods such as molecular dynamics simulations, steered molecular dynamics method is performed... 

Hi-C is a genome-wide chromosome conformation capture technology that detects interactions between pairs of genomic regions and exploits higher order chromatin structures. Conceptually Hi-C data counts interaction frequencies between every position in the genome and every other position. Biologically functional interactions are expected to occur more frequently than transient background and artefactual interactions. To identify biologically relevant interactions, several background models that take biases such as distance, GC content and mappability into account have been proposed. Here we introduce MaxHiC, a background correction tool that deals with these complex biases and robustly... 

Obstruction of left anterior descending artery (LAD) due to the thrombosis or atherosclerotic plaques is the leading cause of death worldwide. Targeted delivery of drugs through micro- and nanoparticles is a very promising approach for developing new strategies in clot-busting or treating restenosis. In this work, we modelled the blood flow characteristics in a patient-specific reconstructed LAD artery by the fluid–solid interaction method and based on physiological boundary conditions. Next, we provided a Lagrangian description of micro- and nanoparticles dynamics in the blood flow considering their Brownian motion and the particle–particle interactions. Our results state that the number of... 

Symmetric lattice relaxation around a vacancy in diamond and its effect on many electron states of the defect have been investigated. A molecular approach is used to evaluate accurately electron-electron (e-e) interaction via a semiempirical formalism which is based on a generalized Hubbard Hamiltonian. Coupling of the defect molecule to surrounding bulk is also considered using an improved Stillinger-Weber potential for diamond. Strong dependence of the electronic energy levels to the relaxation size of the nearest neighbor (NN) atoms indicates that in order to obtain quantitative results the effect of lattice relaxation should be considered. Except for the high spin state of the defect 5A... 

This paper focuses on the influences of the tip mass ratio (the ratio of the tip mass to the cantilever mass), on the excitation of higher oscillation eigenmodes and also on the tip-sample interaction forces in tapping mode atomic force microscopy (TM-AFM). A precise model for the cantilever dynamics capable of accurate simulations is essential for the investigation of the tip mass effects on the interaction forces. In the present work, the finite element method (FEM) is used for modeling the AFM cantilever to consider the oscillations of higher eigenmodes oscillations. In addition, molecular dynamics (MD) is used to calculate precise data for the tip-sample force as a function of tip... 

Models capable of accurate simulation of the microcantilever dynamics coupled with complex tip-sample interactions are essential for interpretation of the imaging results in non-contact atomic force microscopy (AFM). In the present research, a combination of finite element and molecular dynamics methods are used for modelling the AFM system to overcome the drawbacks of conventional approaches that use a lumped system with van der Waals interaction. To illustrate the ability of the proposed scheme in providing images with atomic resolution, some simulations have been performed. In the conducted simulations, a diamond tip is interacting with nickel samples having different surface plane... 

Response surface methodology was used to investigate the effects of operating parameters such as impeller speed, binder mass and granulation time on the average size of granules produced in a lab scale conical high shear granulator. Two quadratic models were proposed to express granule mean size as a function of impeller speed and binder mass as well as impeller speed and granulation time. It was found out that in the studied domain, the influence of each parameter on granule size differs from one another. While increasing binder mass at constant quantity of powder increased the average size linearly, increasing impeller speed changed the mean size in accordance with quadratic trend. The... 

We explore the interplay between tunneling process and chiral interactions in the discrimination of chiral states for an ensemble of molecules in a biological environment. Each molecule is described by an asymmetric double-well potential and the environment is modeled as a bath of harmonic oscillators. We carefully analyze different time-scales appearing in the resulting master equation at both weak- and strong-coupling limits. The corresponding results are accompanied by a set of coupled differential equations characterizing optical activity of the molecules. We show that, at the weak-coupling limit, chiral interactions prohibit the coherent racemization induced by decoherence effects and... 

Recently, a new potential model has been proposed for the intermolecular interactions of model pure fluids and it was shown that the derived Equation Of State (EOS), based on this potential, can properly predict the thermodynamic properties of these.fluids. In addition to simplicity and, to some extent, the realistic form, this potential has a parameter (α) which controls the range of the attraction tail. In the first part of this study, the proposed potential and derived EOS are extended to binary mixtures of model fluids. In a similar manner to that of the pure fluids, the results obtained are consistent with the data available from simulation studies. In the second part, after... 

This work focused on the design of new pH-responsive nanoparticles for controlled delivery of anticancer drug doxorubicin (Dox). Nanoparticles of poly(methacrylic acid)-polysorbate 80-grafted starch (PMAA-PS 80-g-St) were synthesized by using a one-pot method that enabled simultaneous grafting of PMAA and PS 80 onto starch and nanoparticle formation in an aqueous medium. The particles were characterized by FTIR, 1H NMR, TEM, DLS, and potentiometric titration. Dox loading and in vitro release from the nanoparticles were investigated. The FTIR and 1H NMR confirmed the chemical composition of the graft terpolymer. The nanoparticles were relatively spherical with narrow size distribution and...