Sharif Digital Repository

In this research, multi-scale modeling of mixed-mode failure mechanism of quassi-brittle materials is presented. For modeling a realistic crack growth in heterogeneious media, crack initiation criterion, crack growth orientation and the macroscopic cohesive law are derived from a microscopic sample. As a microscopic crack initiation criterion, acoustic tensor is investigated and scaled acoustic tensor has been proposed by comparison its results with maximum principal tensile stress. For crack growth direction based on micro-scale, acoustic tensor and multiscale aggregating discontinuities has been investigated and multiscale aggregating discontinuities by comparison results of these methods... 

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... 

In this thesis, a coarse-grained multi-scale method for 2D crystallyn solids based-on finite element consepts has presented. In this method, both scales are atomic scale and similar to what we see in non-local QC method, the entire atomic structure will be intact. Accordingly, calculations of potential functions and forces in the domain will have the atomic accuracy. In the presented method to reduce the domain’s degrees of freedom, the classical finite-element meshing concept to mesh the elastic linear areas in the domain is used and the MD calculations will done on the mesh nodes. Therefore, degrees of freedom in the system will reduce and consequently, the computational cost will reduce.... 

In this thesis, we investigate interactions of a double-gyre in the North Atlantic and the earth’s Chandler wobble using a single-layer ocean model based on depth-averaged Navier-Stokes equations and multiple-scale spectral solutions to it. The overall transfers of energy and angular momentum from the double-gyre to the Chandler wobble are used to calibrate the turbulence parameters of the idealized ocean model and Smagorinsky eddy viscosity is used to estimate turbulent diffusion terms. Our model is tested against a multilayer quasi-geostrophic ocean model in turbulent regime, and base states used in parameter identification are obtained from mesoscale eddy resolving numerical simulations.... 

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 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 hierarchical multi-scale approach is one of the most powerful techniques that takes the advantage of different scales and succeeds the limitations of each method in a way that the large systems in coarse-scale can be simulated with atomic precision. In this thesis, the hierarchical atomistic-continuum multi-scale method is developed for modeling the phenomena with non-homogenous deformation, large deformation and plastic behavior. In this regard at first, an atomistic-based higher-order continuum model is formulated in the framework of nonlinear finite element method to present the geometrically nonlinear behavior of nano-structures. The efficiency of higher-order Cauchy-Born hypothesis... 

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... 

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... 

The present thesis aimed to develop a thermal-hydraulic model for simulation of multi-stream plate-fin heat exchangers. In this study, a multi-scale point of view was employed for three-dimensional simulation of multi-stream plate-fin heat exchangers. This is a cost-effective method that reflects the effects of complex phenomena at the micro-scale in the macro-scale model. In this model, fluid and solid matrix temperature distributions were obtained in the three-dimensional space, considering conduction heat transfer through separating plates, side plates, cap plates, and transverse conduction through fins. The modular form of the model has facilitated layer-by-layer simulation of parallel... 

In recent decades, particle composite materials have a wide range of applications in engineering. Particle composites are a group of heterogeneous materials with different length scales and are characterized by particles that are randomly distributed in a matrix phase. Geopolymer concrete is a special type of concrete that its binder is made by reacting alumina and silicate carriers with an activating agent and in recent years with the expansion of its use has reduced the amount of cement consumption. In addition to the many advantages of geopolymer concrete, it has disadvantages in terms of setting time. That is why the use of cement has been proposed as a solution to the problem. This... 

This research introduces a novel thermo-mechanical multiscale technique, utilizing machine learning, for simulating the compaction process of aluminum nanopowders with surface oxidation at various temperatures. The methodology employed involves the utilization of nonlinear thermo-mechanical Finite Element Method (FEM) for macro scale analysis, while employing the Molecular Dynamics (MD) method to calculate the mechanical and thermal characteristics of aluminum nanopowders at the nano-scale. The first part of the research presents a comprehensive study on the thermal conductivity of alumina-coated aluminum nanopowders, which is a crucial property for their application in powder metallurgy,... 

The present thesis investigates the micro-droplet dynamics in an inclined channel covered with flexible structures. For this purpose, the DPD (dissipative particle dynamics) method is used to study the behavior of particles present in the flow, including the droplet, the fluid around the droplet, and polymeric structures. This model leads to a more accurate representation of flow hydrodynamics and indicates the way for exploring and understanding complex fluid properties in real flows. The first part of the thesis deals with the dynamics of rising bubbles attached to a vertical wall under different wettability conditions. Even though bubbles rising freely in a liquid have extensively been...