Sharif Digital Repository

In this article, a Molecular Structural Mechanics/Finite Element (MSM/FE) multiscale modeling of carbon nanotube/polymer composites with viscoelastic (VE) polymer matrix is introduced. The nanotube is modeled at the atomistic scale using structural molecular mechanics. The matrix deformation is analyzed by nonlinear finite element method considering VE behavior. The nanotube and matrix are assumed to be bonded by van der Waals interactions based on the Lennard-Jones potential at the interface. Using the MSM/FE multiscale model, we investigate the effect of carbon nanotube (CNT) on the improvement of mechanical stability of the nanocomposite. Also, the buckling behavior of these... 

Aggregation of the natively unfolded protein α-synuclein (α-syn) is key to the development of Parkinson's disease (PD). Some nanoparticles (NPs) can inhibit this process and in turn be used for treatment of PD. Using simulation strategies, we show here that α-syn self-assembly is electrostatically driven. Dimerization by head-to-head monomer contact is triggered by dipole-dipole interactions and subsequently stabilized by van der Waals interactions and hydrogen bonds. Therefore, we hypothesized that charged nano-objects could interfere with this process and thus prevent α-syn fibrillation. In our simulations, positively and negatively charged graphene sheets or superparamagnetic iron oxide... 

Nanoparticle halo mechanism is a stabilization method for microparticle suspensions. This study investigates suspension pH and nanoparticles–microparticles collision effects on the stabilization of an aqueous binary suspension. The long-term turbidity measurements show that for the nanosilica suspension stability is directly correlated with pH values; however, in the cases of zirconia and binary suspensions, it is not a monotonic function of pH. It is shown that for binary suspension, the halo mechanism is the primary method affecting the stability of the suspension. The suspension is best-stabilized at pH = 5 that is associated with high halo mechanism efficiency, while increased repulsive... 

Van der Waals (vdW) heterostructures of two-dimensional monolayers are a relatively new class of materials with highly tunable band alignment, bandgap energy, and bandgap transition type. In this study, we performed density functional theory calculations to investigate how a vdW heterostructure of heptazine-based graphitic carbon nitride (hg-C3N4) and graphitic zinc oxide (g-ZnO) monolayers is formed (hg-C3N4/g-ZnO). This heterostructure is a potential solar-driven photocatalyst for the water-splitting reaction. Upon the formation of the heterostructure, a type-I indirect bandgap (Eg = 2.08 eV) is created with appropriate conduction band minimum and valence band maximum levels relative to... 

Due to the favorable properties of two-dimensional materials such as SnS2, with an energy gap in the visible light spectrum, and InSe, with high electron mobility, the combination of them can create a novel platform for electronic and optical devices. Herein, we study a tunable gain SnS2/InSe Van der Waals heterostructure photodetector. SnS2 crystals were synthesized by chemical vapor transport method and characterized using X-ray diffraction and Raman spectroscopy. The exfoliated SnS2 and InSe layers were transferred on the substrate. This photodetector presents photoresponsivity from 14 mA/W up to 740 mA/W and detectivity from 2.2 × 108 Jones up to 3.35 × 109 Jones by gate modulation from... 

In this work, a green synthesis method was designed and practiced to develop bioactive and biocompatible carbon-based nanocomposites biomaterials. ZnO nanoparticles were synthesized in assistance of leaf extracts and added to a composite nanostructure composed of the reduced graphene oxide (rGO) and multi-walled carbon nanotubes (MWCNT). The resulting green nanocomposite revealed ability to make π-π interactions, hydrogen bonding, and van der Waals interactions with the doxorubicin (DOX). Then, the surface morphology of the synthesized nanocomposite was investigated, and the interrelationship between the surface morphology, relative cell viability, and drug uptake and release behavior were... 

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... 

Nanoparticle halo mechanism is a stabilization method for microparticle suspensions. This study investigates suspension pH and nanoparticles–microparticles collision effects on the stabilization of an aqueous binary suspension. The long-term turbidity measurements show that for the nanosilica suspension stability is directly correlated with pH values; however, in the cases of zirconia and binary suspensions, it is not a monotonic function of pH. It is shown that for binary suspension, the halo mechanism is the primary method affecting the stability of the suspension. The suspension is best-stabilized at pH = 5 that is associated with high halo mechanism efficiency, while increased repulsive... 

As the delay time and hence nuclei formation play a crucial role in the pathophysiology of sickle cell disease, MD simulation and molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) calculations have been performed on three systems of hemoglobin; namely dimer of hemoglobin with valine (Hb S), tryptophan (Hbβ6W), and phenylalanine (Hbβ6F) at β6 position. The structural changes due to these aromatic substitutions are investigated. It is shown that β subunits have significant impact on the differences between a dimer and other crystal structures. Transition from a dimer to polymer for Hb S system affects the donor molecule more than that of the acceptor. In the case of donor and... 

In this article, a multiscale modeling procedure is implemented to study the effect of interphase on the Young's modulus of CNT/polymer composites. For this purpose, a three-phase RVE is introduced which consists of three components, i.e., a carbon nanotube, an interphase layer, and an outer polymer matrix. The nanotube is modeled at the atomistic scale using molecular structural mechanics. Moreover, three-dimensional elements are employed to model the interphase layer and polymer matrix. The nanotube and polymer matrix are assumed to be bonded by van der Waals interactions based on the Lennard-Jones potential at the interface. Using this Molecular Structural Mechanics/Finite Element... 

Carbon nanotube (CNT)-reinforced polymer composites have attracted great attention due to their exceptionally high strength. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. In this article, a new three-phase molecular structural mechanics/finite element (MSM/FE) multiscale model is used to study the effect of CNT vacancy defects on the stability of single-wall (SW) CNT-polymer composites. The nanotube is modeled at the atomistic scale using MSM, whereas the interphase layer and polymer matrix are analyzed by the FE method. The nanotube and polymer matrix are assumed to be bonded by van der Waals interactions... 

Various thermodynamic and structural properties of amino acid ionic liquids (AAILs), comprising 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C 2 OHmim] + ) cation mixed with Glycinate [Gly], Serinate [Ser], Alaninate [Ala], and Prolinate [Pro] AA anions are explored using molecular dynamic (MD) simulations and quantum theory of atoms in molecules (QTAIM) analysis. In general, the simulated thermodynamic results are in good agreement with the reported experimental data. Structural dependence of vdW- and electrostatic energies of AAILs is [Pro] > [Ala] > [Ser] > [Gly] and [Gly] > [Ala] > [Pro] > [Ser], respectively. The similar trend of electrostatic energies is found for their interaction... 

A comparison of various hydrogen production processes indicates that the thermal decomposition of methane (TDM) provides an attractive option from both economical and technical points of view. The main problem for this process is the deposition of the nano-carbon particles on the reactor wall (or catalyst surface). This research concentrates on the numerical simulation of the TDM process without use of a catalyst to find a technique that decreases the carbon accumulation in a tubular reactor. In this model, the produced carbon particles are tracked with the Lagrangian method under thermophoretic, Brownian, van der Waals, Basset, drag, lift, gravity, pressure and virtual mass forces. In... 

This paper is devoted to investigate the nonlinear behaviors of a V-shaped microcantilever of an atomic force microscope (AFM) operating in its two major modes: amplitude modulation and frequency modulation. The nonlinear behavior of the AFM is due to the nonlinear nature of the AFM tip-sample interaction caused by the Van der Waals attraction/repulsion force. Considering the V-shaped microcantilever as a flexible continuous system, the resonant frequencies, mode shapes, governing nonlinear partial and ordinary differential equations (PDE and ODE) of motion, boundary conditions, frequency and time responses, potential function and phase-plane of the system are obtained analytically. The... 

Despite their simple structure and design, microcantilevers are receiving increased attention due to their unique sensing and actuation features in many MEMS and NEMS. Along this line, a non-linear distributed-parameters modeling of a microcantilever beam under the influence of a nanoparticle sample is studied in this paper. A long-range Van der Waals force model is utilized to describe the microcantilever-particle interaction along with an inextensibility condition for the microcantilever in order to derive the equations of motion in terms of only one generalized coordinate. Both of these considerations impose strong nonlinearities on the resultant integro-partial equations of motion. In...