Sharif Digital Repository

During the last decade, thanks to a combination of exploding computational power and improved physical insight into material behavior, continuum and atomistic simulations improved greatly. Both classes of methods are now used to solve problems, which are more complicated than ever with greater accuracy than ever before. Nevertheless, there still exist problems for which neither method alone is sufficient. In general, atomistic simulations cannot be used for such length scales due to the restrictions on the number of atoms that can be simulated, along with the time scales, which they can be simulated for. In contrast, continuum simulations tend to fail at the atomic scale, for example due to... 

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 this paper a new multi-scale method is developed for modeling heterogeneous materials, this method is based on homogenization and it is classified as hierarchical multi-scale method. For simulating problems in continues media, finding the elastic tensor is necessity, in homogeneous material this tensor come down from Young’s modulus and poison’s ratio, however in Nano-scale problems specially in heterogeneous material, this solution does not work and need to revise. To deal with heterogeneity in these problems homogenization by a representative volume element is a novel method. The properties of material is imported from RVE in each step of solving problem to larger scale, and by... 

The fact that materials and crack behave differently under different temperatures, brings a need for further investigation in this field. Recent studies regarding this behavior are mainly based on molecular dynamic method. While this method garuntee a highpercicion, the computational costs of this method can be high when dealing with crack propagation problem. Taking advantage of multiscale methods allows us to overcome this challenge by reducing the calculation time while providing acceptable results. In this research a multi-scale method capable of considering thermal effects has been developed. A concurrent model is created by using theory of elasticity for continuum part and taking... 

In this study, static softening kinetics and microstructural evolution during isothermal and non-isothermal annealing of aluminum-magnesium alloy and low carbon steel after cold plastic deformation was investigated. It is known that in industrial cold forming processes, the material properties and microstructure changes during the annealing depends on the inhomogeneous initial microstructure and the deformation history of the cold worked material. To predict the microstructural changes during the annealing of cold worked alloys, a multiscale model based on probabilistic cellular automata (at mesoscale), and the finite element method (at macroscale), was used. To do so, a two-dimensional... 

The band gap offset is an effect of coordination numbers (CNs) of atoms reduction at the edge of transversal cross-section Si nanowires (SiNWs) which would be of increasingly important for greater shell-core ratio sections. In this paper, a hierarchical multi-scale modeling has been developed to simulate edge effect on the band gap shift of SiNWs due to geometry effect induced strain in the self-equilibrium state. Classical Molecular Dynamics (MD) approach and Finite Element Method (FEM) are used in the micro (atomic) and macro scale levels, respectively. Using the Cauchy-Born (CB) hypothesis as a correlator of continuum and atomic properties, the atomic positions are related to the... 

To days the heterogeneous material are used extensively in the engineering materials. Optimization ability is a key feature of these materials to reach desired properties. Heterogeneous materials are the materials that make up from the constituents of multiphase materials in lower length scale such as mesoscopic, microscopic or/and Nano scales. So the properties of these materials at each scale are depending on to several characteristics of heterogeneities such as geometry, material and packing. In these materials the effects of heterogeneities at the lower scales are very significant and the constitutive equations are different for each range of scale. The proper selection of this range... 

One of the main reasons of brain attack is stenosis in Carotid bifurcation. As a result, it's a major field of interest for a large group of scientists including medical doctors and engineers. In the engineering fields a large number of studies have been done on this topic based on Numerical Simulation. As blood boundary conditions in this region strictly depend on the rest of the body's vascular system, the problem is the definition of the boundary condition in this approach. In addition, because of lack of enough hardware sources simulation of the whole blood system is impossible; thus the rest of the system should be simulated based on radical methods with less details. In this project a... 

In this thesis a mutliScale model based on the Cauchy-Born hypothesis and via usage of XFEM is proposed for crack modeling. By solving an example, the important of surface effects in the surface stresses region is shown. Considering not being able to model the surface effects with the Cauchy-Born method, the boundary Cauchy-Born method for modeling crack effects is used. Moreover, three Molecular Dynamics method for modeling crack will be proposed. According to the obtained results from these methods, it was deduced that for calculating the correct surface stresses in Molecular Dynamics the mutual interaction of upper and lower atoms of crack should be omitted. Finally, the validation of... 

Mindboggling advances in nanotechnology have urged researchers to develop state-of-the-art numerical methods to enable them to simulate and to interpret phenomena at this scale. Unfortunately, Classical models have numerous shortcomings which hinder their applications in new contexts. For instance, classical Continuum Mechanics fails to appropriately depict material behavior at small scales, and, on the other hand, Molecular Dynamics simulations are computationally prohibitive. As a consequence, researchers have devised multi-scale methods during the past decade to overcome these obstacles. In fact, in multi-scale methods information is passed from one mathematical description to the other.... 

Recently, many investigations are done in the field of the modeling of the cardiovascular system. For the purpose of understanding of this system, mainly the location of formation and development of atherosclerosis, these investigations are so vital. The multi-scale modeling is an appropriate method to reduce the cost of calculation and also, this method simplifies the complicated model of cardiovascular system. This research presents a multi-scale 1D-3D modeling of cardiovascular system. In this model, the three dimensional geometry of carotid bifurcation is coupled with a one dimensional full model of cardiovascular system. We used some user defined function in the Fluent software for... 

Porous materials, with diverse applications in engineering branches, are categorized as multi-scale. A multi-scale material is one which shows different structure and/or behavior in two or more different length scales. There are physical models which can calculate the macroscopic properties of such materials by using both the properties and volume fractions of the ingredients. However, the number of such theories which can handle problems in the fields of elasticity and hydrodynamics is much less; the fields in which the tensor orders of the properties are more than one. Fortunately, in recent years, a new method named "Computational Multi-scale Homogenization" has been offered to homogenize... 

In this project, two multiscale modeling procedures have been implemented to study the mechanical behavior of SWCNT/polymer composites. First, a new three-phase molecular structural mechanics/ finite element (MSM/FE) multiscale model has been introduced which consists of three components, i.e. a carbon nanotube, an interphase layer and outer polymer matrix. The nanotube is modeled at the atomistic scale using MSM, whereas the interphase layer and polymer matrix are analyzed by the FE method. Using this model, we have investigated the macroscopic material properties of nanocomposite with and without considering the interphase and compared the results with molecular dynamics (MD) simulations.... 

In continuum mechanics, the constitutive models are usually based on the Cauchy-Born (CB) hypothesis which seeks the intrinsic characteristics of the material via the atomistic information and it is valid in small deformation. The main purpose of this thesis is to investigate the temperature effect on the stability and size dependency of Cauchy-Born hypothesis and a novel temperature-dependent multi-scale method is developed to investigate the role of temperature on surface effects in the analysis of nano-scale materials. Three-dimensional temperature-related Cauchy-Born formulation are developed for crystalline structure and the stability and size dependency of temperature-related... 

This study considers blood flow in total cavopulmonary connection (TCPC) morphology, which is created in Fontan surgical procedure in patients with single ventricle heart disease. Ordinary process of TCPC operation reduces the pulmonary blood flow pulsatility; because of right ventricle being bypassed. This phenomenon causes a lot of side effects for patients. A cardiac surgeon has suggested that keeping main pulmonary artery (MPA) partially open, would increase pulmonary flow pulsations. MPA gets closed in ordinary TCPC operation. The purpose of current study is to verify the effects of keeping MPA partially open on pulmonary flow pulsations, by means of computational fluid dynamics (CFD).... 

Nanostructured materials are a new kind of engineering materials which attracted researchers’ interest because of their interesting mechanical /physical properties, as well as controllable microstructural design ability for desired applications. These new materials are homogeneous at the macroscale but at the microstructural level, may have heterogeneities including common nanostructures. Because of multiscale nature of these materials, new multiscale methods should be developed and used for better understanding the behavior of them. Multiscale methods could be categorized into concurrent and hierarchical methods. In concurrent methods, the domain under study is explicitly divided into...