Sharif Digital Repository

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... 

For many years, it has been a significant concern for nanoscience researchers to synthesize nanomachines with steerable motion. Despite the notable number of studies on the motion of nanocars on a surface, the motion characteristics of carbon nanotubes received less attention. Remarkable features such as symmetry, strength, and stiffness made carbon nanotubes (CNTs) a proper option as wheels in the nanocars. In this paper, for the first time, the motion of carbon nanotube on a gold substrate and its advantages over previous wheels such as fullerene and p-carborane are investigated. We demonstrate that contrary to the other wheels, CNT moves in a directed path, making them an ideal option as... 

In the new field of quantum plasmonics, plasmonic excitations of silver and gold nanoparticles are utilized to manipulate and control light-matter interactions at the nanoscale. While quantum plasmons can be described with atomistic detail using Time-Dependent Density Functional Theory (DFT), such studies are computationally challenging due to the size of the nanoparticles. An efficient alternative is to employ DFT without approximations only for the relatively fast ground state calculations and use tight-binding approximations in the demanding linear response calculations. In this work, we use this approach to investigate the nature of plasmonic excitations under the variation of the... 

One of the key factors in the assembly of nanoparticles and controlled construction of such systems is their positioning by a manipulation system. The response of clusters that are subjected to this process is of great importance. In this study, the behaviour of metallic nanoparticles during the manipulation process on an Au substrate is investigated using molecular dynamics. Two criteria are proposed for the evaluation of success in a pushing process regarding the intactness of a nanoparticle/substrate pair. The effects of cluster material, temperature and manipulation speed on the success of the process are investigated based on the simulation results  

The importance of hyperthermia as a promising method in disruption and removal of cancerous cells is well understood. One of the effective options of concentration of heat within a specific tissue is using laser and exploiting absorption properties of metallic nanostructures. In this report, the geometrical effect of gold nanostructures in the performance of laser based hyperthermia has been analyzed. The analysis is based on the consideration of absorption properties of gold nanostructures, interaction of laser light with a specific tissue containing nanostructures and the effect of generated heat on elevation of temperature inside the tissue. The analysis is performed using Mie theory (for... 

In this paper we have studied the motion of a nanocar and nanotruck on gold substrate using the classical molecular dynamics method. Analyzing the motion regime of the nanocar at different temperatures is one of the main goals of this paper. In the past years, similar molecules such as Trimmer, Z-car and nanotruck have been simulated by Konyukhov and Akimov. To increase the modeling accuracy in this paper we have used classical molecular dynamics contrary to previous works which used a rigid body molecular dynamics method. The result of our simulations were compared qualitatively to the experimental tests performed by Zhang et al. [12]. There was a good agreement between the results achieved... 

In recent years, nanocars with p-carborane wheels have been a subject of interest as an artificial molecular machine. Researchers aim to discover compositions that are easier to fabricate, efficient and are more stable on the surface. The p-carborane molecule has all these key elements, making it a viable choice as a nanocar wheel, and the mobility of a nanocar is heavily influenced by the motion of its wheels. In this research, we use classical Molecular Dynamics (MD) in isothermal conditions to specify the regime of motion of p-carborane at different temperatures. We find that by raising the temperature, three different regimes of motion may be observed: jumps to adjacent cells, long... 

Molecular machines, such as nanocars, have shown promising potential for various tasks, including manipulation at the nanoscale. In this paper, we examined the influence of temperature gradients on nanocar and nanotruck motion as well as C60 - as their wheel - on a flat gold surface under various conditions. We also compared the accuracy and computational cost of two different approaches for generating the temperature gradient. The results show that severe vibrations and frequent impacts of gold atoms at high temperatures increase the average distance of C60 from the substrate, reducing its binding energy. Moreover, the temperature field drives C60 to move along the temperature variation;... 

In this work, formation of gold nanoparticles in radio frequency (RF) reactive magnetron co-sputtered Au-SiO 2 thin films post annealed at different temperatures in Ar + H 2 atmosphere has been investigated. Optical, surface topography, chemical state and crystalline properties of the prepared films were analyzed by using UV-visible spectrophotometry, atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS) and X-ray diffractometry (XRD) techniques, respectively. Optical absorption spectrum of the Au-SiO 2 thin films annealed at 800 °C showed one surface plasmon resonance (SPR) absorption peak located at 520 nm relating to gold nanoparticles. According to XPS analysis, it was... 

Gold nanoparticles (GNPs) are very often used as handles for nanotechnological micromanipulation. In this regard, optical trapping of GNPs is of great importance, in which locating the trapped GNP within the focal spot with nanometer precision is crucial. Very recently, we have introduced a new position detection system for optical tweezers based on moiré deflectometry (MD). Here we show, both theoretically and experimentally, that an MD detection system could provide significantly larger detection sensitivity for a trapped GNP compared to that provided by conventional back focal plane (BFP) detection systems. For instance, for a trapped 200 nm GNP, the detection sensitivity provided by the... 

Graphene oxide (GO) sheets functionalized by aminopropylsilyl groups (8.0 wt.%) were labeled by 198,199Au nanoparticle radioisotopes (obtained through reduction of HAuCl4 in sodium citrate solution followed by thermal neutron irradiation) for fast in vivo targeting and SPECT imaging (high purity germanium-spectrometry) of tumors. Using instant thin layer chromatography method, the physicochemical properties of the amino-functionalized GO sheets labeled by 198,199Au NPs (198,199Au@AF-GO) were found to be highly stable enough in organic phases, e.g. a human serum, to be reliably used in bioapplications. In vivo biodistribution of the 198,199Au@AF-GO composite was investigated in rats bearing...