Sharif Digital Repository

Due to high cost and ineffectiveness of molecular models a new method for coupling continuum models with molecular models is used. In this method, the continuum and molecular domains are overlapped. Comparing the results obtained from the concurrent simulations and molecular dynamic simulations proves the accuracy of the method used. The method is used for modeling single layered graphene sheets, stress contours are presented for multiscale and both static and dynamic simulations of concurrent. For multiscale simulations two different carbon nano tubes are investigated and strees-bond angle and strees-bond length are also presented  

In the present thesis, the movement of the clusters of fullerenes and nanocars are separately investigated on graphene surface, using molecular dynamics simulations. Investigating the fullerene clusters with different populations, it is concluded that, as the number of molecules inside the cluster increases, the displacement range of the motion decreases. In fact, some parts of the energy of the fullerene cluster are wasted through the intermolecular interactions, and as a result, the mobility of the cluster diminishes. During the investigation of the three-dimensional structures of fullerene, the wetting property of the clusters is revealed relative to the graphene surface. The decrease of... 

In this dissertation, Hydrogen storage in the solids based was investigated. The carbon-based structure used is the graphene that decorated with metal atoms to increase intermolecular interactions and increase the adsorption weight capacity. The structure of graphene has been considered due to its properties such as low density, high heat transfer coefficient and high specific surface area. Initially, the structure of pure graphene was investigated using the molecular dynamics method for hydrogen storage and it was shown that the interaction between hydrogen molecules and pure graphene is very weak and it can’t be a good option for use in cars. Then, the structures of graphene reinforced... 

Nowadays, single-crystal nickel-based superalloys are widely used in the manufacture of gas turbine blades in the aerospace industry due to their high resistance to creep, fatigue and corrosion at high temperatures. The superior behavior of these materials at elevated temperatures is a result of their two-phase microstructure, which includes the matrix phase (γ) of nickel and the precipitate phase (γ') of Ni3Al intermetallic compounds with a high volume fraction. The aim of this thesis is to develop computational modeling tools to study the creep deformation of single-crystal Ni-based superalloys. At high temperatures, the creep deformation of Ni-based superalloys is determined by the atomic...