Sharif Digital Repository

In this work, we investigate the application of coarse graining (CG) methods to molecular dynamics (MD) simulations. These methods provide access to length and time scales previously inaccessible to traditional materials, simulation techniques. However, care must be taken when applying any coarse graining strategy to ensure that we preserve the material properties of the system we are interested in. The most prominent of these techniques is the so called multi scale coarse graining (MS-CG) method. In this study we will focus on the modeling of crystalline Nano structures using coarse graining as one of the approaches in multi scale analysis the force matching method is mainly followed to... 

Dislocations are one of the most important classes of defects in crystals. They have significant effects on the physical properties of crystals. They could be primarily created during the formation of a crystal or during the loading on specimen. Dislocation’s movement due to stress is the main cause of crystal plasticity. Since dislocation is a change in perfect crystal structure it is possible to identify it in the molecular level. However, the high computational cost of the MD level, has led researchers to using the multi-scale methods. Researchers have used many various multi-scale methods to study dislocations. The method used in this paper is based on energy. Total energy of system for... 

Nanocrystalline materials have received increasing attention during the last decades. Polycrystalline structures with grain sizes less than 100 nm are referred as nanocrystalline (NC). Their mechanical properties differ significantly from polycrystalline structures. As an example, hardness and wear resistance of nanocrystalline structures are higher than those of polycrystalline structures. With the reduction of grain size, hardness increases based on the Hall–Petch relation. However, at the very small grain sizes the Hall–Petch relation breaks down and a fundamental shift takes place in hardening mechanism. Molecular dynamics (MD) simulation offers a powerful method for the investigation of... 

It is a common method to use some proper materials such as honey, herbal fibers, and minerals for covering the wounds as an effective treatment. Nowadays biopolymers and new methods of nanofiber production to build a structure similar to the natural extracellular matrix (ECM) like electrospinning are used to reduce the time of restoration and prevent from the effects of wounds such as bedsores, diabetic ulcers, and severe burns. For effective design of a wound dressing, wound feature, recovery time, physical, mechanical, and biological properties should be considered in order to best as possible heal the bound. In this research, cellulose nanocrystals with average aspect ratio of 11.8 and... 

One-dimensional (1D) cadmium sulfide (CdS), nanostructures have significant potential applications in solar cells, photocatalysts and many electronic devices. There are many experimental approaches to synthesis 1D CdS nanostructures. Among them solvothermal method has many advantage such as controllable and inexpensive method. 1D CdS nanostructures with different properties in morphology, crystal structure, band gap energy and etc can be obtained by controlling solvothermal processing parameters. In the present work the effect of solvothermal processing parameters including reaction temperature (120ºC ,160ºC and 200ºC), process time (12h, 48h and 72h), sulfur source (S powder, Thiourea and... 

In this work, the effect of Active Screen Plasma Nitriding (ASPN) treatment on structural, mechanical, electrical and magnetic properties of nanocrystalline Finemet-type alloys with the composition of Fe73.5Si13.5B9Nb3Cu1 and Fe77Si11B9Nb2.4Cu0.6 was investigated. The samples were prepared by vacuum arc melting of high purity constitution in order to obtain a nanocrystalline structure. The rapidly solidified samples on a chilling wheel, were subjected to the ASPN treatment in different temperatures ranging from 410 °C to 560 °C for 3 h and in two gas mixtures of 75% N2-25% H2 and 25% N2-75% H2 at 5 mbar atmosphere. The amorphous ribbons were then annealed under vacuum with the same... 

Cellulose nanocrystals as a reinforcement in polymer nanocomposites are part of current research for reasons such as source renewable, biocompatibility, nanoscale dimensions, high specific surface area, and surface chemistry. This research used cellulose nanocrystals as a corrosion inhibitor carrier in epoxy-based composite with 1% by weight. In order to load the corrosion inhibitor, firstly, cellulose nanocrystals were surface modified by aniline so that they can spread well in the hydrophobic epoxy matrix. Different corrosion inhibitors were tested for adsorption on the surface of cellulose nanocrystals modified with polyaniline, but finally the acidic agent of phosphoric acid showed... 

Bio-based shape memory polymers with fast-response have high potential for use in medical applications. In this study, biocompatible and biodegradable nanocomposites based on shape memory polyurethane acrylates (SMPUA)/cellulose nanocrystals (CNC), were synthesized by in-situ polymerization. CNC is a natural and renewable nanoparticle that has been considered for medical applications due to its excellent mechanical and biological properties and surface chemistry. At the first phase of this study, in order to synthesize UV-curable shape memory polyurethane acrylate, polycaprolactone diol (PCL-Diol), hexamethylene diisocyanate (HDI) and hydroxyethyl methacrylate (HEMA) were used as an reactive... 

In this project, nonocrystalline zinc coatings with grain sizes within the range of 22-63 nanometers were produced on yellow-brass plates by electroplating in an acidic chloride bath in the presence and absence of additive has been investigated.current densities and bath stirring speeds change from 2 to 6 A/dm2 and 0 to 400 rpm respectively.To determine crystallite size, X-ray diffraction technique (XRD) was utilized;it was found that the use of additive has effectively refined the grain size and optimum current density is 3 A/dm2 to reach this objective.. it was observed that grain size increased continuously with increase in bath stirring speed. The results coming from XRD tests were... 

The optimization of CdS photoluminescence nanoparticles which has been considered as one of the most important II-VI semiconductors has been studied here. As the first step, synthesis parameters effect on CdS:Mn photoluminescence intensity has been regarded by thermochemical method. Effect of parameters like pH solution, heating time and capping agent concentration on photoluminescence of these materials has been experimented. What seemed so important was reaching nanoparticles with suitable nano size and nano structure and having highly photoluminescence intensity. Observing the good effect of Oxygen on photoluminescence of CdS nanoparticles leaded us to concentrate on synthesizing CdS:O...