Sharif Digital Repository

In this thesis, a method has been exploited to couple the atomistic domain with the coarse-grained domain. Since molecular dynamics has a high computational cost when a large number of atoms exist, coarse-grained molecular dynamics was used in which a number of atoms are assumed as a bigger bid and interatomic potential is modified for bids so that the material’s mechanical properties remain constant. This method not only reduces the computational cost of calculating forces in molecular dynamics simulation but also, the time step used in Coarse-Grained Methods can be more than atomistic simulations as the frequency of occurring phenomena in CG scale is less than atomistic scale.The advantage... 

Duct Inverse design problems usually involve finding the wall shape associated with a prescribed distribution of wall pressure or velocity. In this investigation, a novel iterative inverse design method is presented and developed for internal flows. In the proposed method, the duct walls shape is changed under a novel algorithm based on the deformation of a virtual flexible string in flow. The deformation of the string due to the local flow conditions resulting from changes in wall geometry is observed until the target shape satisfying the prescribed wall’s pressure distribution is reached. The flow field at each step is analyzed to obtain the current pressure distribution along the wall.... 

Finding a proper and fair schedule for sport competitions has been an important issue, especially these days which professional sports has became a large scale business and profitability of sport competitions depends on the quality of the schedule.
Hence in the last three decades sport scheduling has been considered by computer science and operation research scientists.
Professional soccer league consists of many teams which compete in one round or double round robin tournament every year. In round robin tournaments each team has two matches, one at their own place and the other one at the competitors place. The main issues of the sport scheduling are the round and the host of... 

To date, the plasmonic properties of many metallic and semi-conducting materials have been investigated and used in various industries. One of the plasmonic material categories that have always been considered is polycyclic aromatic hydrocarbon or PAH, whose plasmonic resonance energy depends on the charge state of the molecule. In this regard, it is easy to change the plasmonic resonance energy via changing the induced charge, which is a unique feature of the mentioned materials. In addition, plasmonic structures with excitations in the infrared region are able to enhance the vibration intensity of absorbed molecules by increasing the electric field around themselves. Therefore, they have... 

Today, with the expansion of business relations at international levels, there are many organizations that operate in global supply chains. Activities at such levels face new types of challenges in various fields of "supply chain management" pillars, of which "supplier selection" is one of them. The possibility of unexpected events, the need to comply with environmental protection laws, as well as the need to take into account social considerations, are among the things that have increased by being in larger supply chains, making it challenging to provide the basic resources needed in such chains and forcing their managers to considering considerations other than what they have always... 

In the present work, the effect of different methods of melting, remelting and solidification conditions on the microstructural evolution of IN100 superalloy was investigated. For this purpose, the superalloy was solidified within steel and ceramic molds to provide different cooling rates. Furthermore, the re-melting processes using ESR in the water circulated copper mold and ceramic molds, VAR and combined ESR and VAR were considered. The microstructure of alloy under different casting and remelting conditions were studied by means of optical and SEM microscopy and ESD analysis. According to our results, the ingot which was cast in the ceramic molds, due to lower cooling rate during... 

Tumor markers are substances that are naturally found in blood and other fluids in body, but in abnormal conditions such as cancer and metastasis, their level increase. The aim of researching about tumor markers is to find a way for discovering cancer only with a blood test and replace with the current methods such as ELISA, and any type of cancer can be detected by these tests. In this study, molecular imprinted polymers were synthesized with biomolecules. To do that, silica microparticles were used as solid base and after functionalizing their surface, a thin film of polymer was synthesized on them. To optimize the components concentrations and the polymer thickness on the silica surface,...