Sharif Digital Repository

In this thesis, the collisions of two fluorine-C60 nanoparticles have been studied using molecular dynamics simulation. The main purpose of this thesis is to present a completely new method based on the definition of the vertical and tangential coefficient of restitution, although by using the combination of the simulation and theory results, we can obtain the approximate parameters of physical properties of nanoparticles, such as hardness coefficient, surface tension, friction coefficient, etc.At first, two fluorine C60 under different conditions, including collision velocity, collision angle, initial temperature, initial rotational angle of the molecule, and various potential applications... 

In this project, in continuation of a PhD resreach undertaken in this research group in 2017, the synthesis and study of two new tweezer and linker molecule bearing azobenzene moiety were carried out, characterized by applying IR spectroscopy, ¹H and ¹³C {¹H} NMR, fluorescence spectroscopy, UV-visible spectroscopy, elemental analysis and X-ray crystallography. Firstly, interaction of T2 with meso-tetraphenylporphyrinato zinc(II) and aluminium tetraphenylporphyrinato were studied using the fluorescence spectroscopy. The formation constant of T2 in cis and trans isomer with ZnTPP was measured as 5.1(±0.4) ×108 and 2.0×108(±1074) dm6mol-2, respectively. The formation constant of T2 in with... 

In the field of high-pressure material science, diverse carbon systems under pressure have been intensively studied with interest in synthesizing new phases. A variety of these synthetic phases which have met various applications in today technology are called the amorphous diamond. The pressure-induced structural transition of carbonaceous material to amorphous diamond is realized by shock compression and rapid quenching. The shock compression and rapid quenching generate the high pressure (several GPa) and the temperature (several hundred K) in a fraction of a microsecond.Since the mechanical and electrical properties of the synthetic diamond are severely sensitive to the atomic structure,... 

In the present research, a series of bimacrocyclic tweezer anchored through azobenzene moiety were synthesized and characterized by applying IR spectroscopy, 1H and 13C{1H} NMR, fluorescence spectroscopy, UV-visible spectroscopy, mass spectrometry and elemental analysis and in some cases by X-ray crystallography. Firstly, UV-visible spectroscopy established that the irradiation of the tweezers with UV light promoted the trans to cis isomerization. On the other hand, thermal cis-trans isomerization behavior of the azobenzene moiety in tweezers was surveyed in which the cis isomers were formed of the heating at 50 oC for 5 minutes. Where the -OH group was replaced with 4-toluenesulfonyl... 

One of the most common methods of producing fullerenes is electric arc vaporization of graphite. Due to the low yield and purity of the nanoparticles in this method, the synthesis and isolation of the area research is important. In this work, the production was improved in a multi-channel arc reactor in which having horizontal graphite electrodes. The influence of various operational parameters such as pressure of inert gas, spark time, interval time between two sparks, voltage and current were completely optimized. Moreover, the prominent advantage of the new reactor was increasing the number of manufacturing units, at least from one to three, which the production of fullerene was... 

A set of azacrown macrocyclic ligands bearing pyridine moiety (bp, 1p, 2p) were synthesized and characterized by single-crystal X-ray diffraction (SCXRD), elemental analysis, FT-IR, 1H and 13C NMR methods. The complexes of zinc tetraphenylporphyrin (ZnTPP) with the bp and 1p as the axial ligand were synthesized and characterized by single-crystal X-ray diffraction, elemental analysis, IR, 1H and 13C NMR, fluorescence, UV-vis, cyclic voltammetry, together with TD DFT calculations. By employing this method for ZnTPPbenz and ZnTPPH complexes elucidated that the pyridine moiety was bonded through the fifth- coordination site on the zinc metal atom. In the following study, the coordination... 

In this study, with respect to previous projects, we focused on size reduction of hollow and endohedral fullerenes research reactors. For this reason, we set up two reactors having 1/2 and 3 liters volumes and then such parameters as pressure, reactor temperature, arc duration time, arc time interval and the working electrical current through the electrodes circuit, in both reactors were optimized. The reactors, 3- and 1/2-liter reactors were of types of horizontal and vertical, respectively. In this project spatial angle between two electrodes were also found as effective variable on fullerenes yield in the 3-liters arc reactor for the first time. We found that upon correction of the... 

In the present study, the coordination chemistry of an O4N4-tetrabenza-crown ether macrocyclic ligand L1 with M2+ (M= Cu, Cd, Hg, and Pb) was investigated by employing UV-visible, 1H-NMR spectroscopy in their solutions. According to the association constants calculated by 1H-NMR titrations, the complex formation stability for these closed shell cations was found in a series of Pb > Hg > Cd, leading to the larger cation, the better accommodation with L1. Moreover, the supramolecular interaction of L1 with fullerene C60 was also assessed by UV-visible spectroscopy. Meanwhile, the structure of [Cd(1)]2+ complex was determine by X-ray crystallographic method in their solid state. A square... 

Nanomachines are molecules inspired by natural molecular machines and are able to move and transport at the nanoscale. Due to the advancement of nanotechnology, the need to move materials and energy on a small scale is necessary more than ever. Nanocars are artificial molecular machines with chassis, axles, and wheels designed for nanoscale transport at materials’ surfaces. Understanding the dependence of surface dynamics of nanocars on the substrate’s physico-chemical properties is critical to the design of the transport properties of such man-made nanoscale devices. Among the multitude of potential substrates for the nanotransporters, graphene exhibits intrinsic ripples on its surface,...