Sharif Digital Repository

The swelling phenomenon in the porous media causes many problems in various engineering issues, including foundation construction and oil and gas extraction. For this reason, in the last few decades, flow modeling in reactive porous media and investigation of coupled hydro-chemo-mechanical problems have attracted a lot of attention. On the other hand, despite the simplifications, porous media have a heterogeneous structure, and the numerical modeling of these heterogeneities directly increases the computational costs. A suitable method for modeling heterogeneous problems is the computational homogenization method. In this method, the problem is solved in two scales in a correlated manner and... 

In this paper, a machine learning-based atomistic-continuum multi-scale scheme is introduced to model the materials' geometrically and materially nonlinear behavior. The kinematic and energetic consistency principles are employed to link the atomistic and continuum scales. In order to establish the kinematic consistency principle, the periodic boundary condition is implemented for the atomistic RVE. The Ni-based superalloy, including 0 to 3% porosity, is considered for the models. Several parameter analysis is done to distinguish the proper atomistic RVE to be used in multi-scale models. The data set, including the stress-strain samples, is generated through molecular dynamics analysis... 

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... 

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... 

In this paper, a multiscale coarse graining method is developed on the basis of the force matching theorem in order to model the nonlinear behavior of crystalline material. In this framework, two scales are involved, i.e. the nano- and meso-scales. In each of scales, molecular dynamic simulations are employed with this difference that the fine scale is modeled via embedded atom method many body potential and at the coarse scale the simulation is based on pairwise potential. In addition, the linkage between fine and coarse scales is achieved by data transfer between two scales; in a way that required information for coarse grain analyses, i.e. inter-particle potential and coarse scale initial... 

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.... 

The use of conventional multi-scale models for materials that exhibit softening behavior is not possible due to the phenomenon of localization, because the fundamental assumptions of homogenization are no longer satisfying around the localization region, and therefore the macro-scale results depend on the size of the representative volume element and the macro-scale mesh discretization. Also, if the finite elements mesh be fine enough, the solution does not converge to acceptable physical values. This research concerns the multi-scale study of failure and proposes an appropriate method for computational homogenization of that. The main idea is to apply the enhanced homogenization method to... 

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... 

Polymer matrix composites, which are composed of a wide variety of short or long fibers bound together by organic polymer matrix, have been widely utilized in many engineering aeras, particularly in aerospace engineering. Recently, studying and analyzing the mechanical behavior of composites was one of the major reaserch interests. Regarding the vast variety of data drived from experimental tests, a requirement of tools that could facilitate estimating creep properties of materials is an important concern for researchers. The present work at first, introduces some major creep models and then proposes a 3D creep Burgers model for implementing in abaqus which could be used in macro phase. This... 

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... 

Cancer is a class of diseases characterized by out-of-control cell growth. Cancer is among the leading causes of death worldwide.Cancer modeling is increasingly being recognized as a powerful tool to refine hypotheses, focus experiments, and enable predictions that are more accurate.We investigate a three-dimensional multiscale model of vascular tumour growth, which couples blood flow, angiogenesis, vascular remodelling, nutrient/growth factor transport, movement of, and interactions between, normal and tumour cells. We constructed a hybrid multi- scale agent-based model that combines continuous and discrete methods.Each cell is represented as an agent. The agents have rules that they must... 

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.... 

The ever-increasing growth of Nanotechnology has elevated the necessity for the development of new numerical and computational methods that are better capable of evaluating systems at this scale. The existing techniques, such as Molecular Dynamics Methods, in spite of being fully capable of evaluating nanostructures, lack the ability to simulate large systems of practical size and time scales. Therefore, in order to be able to provide a realistic simulation of a large model, simulation of which is limited by the computational cost of the current molecular dynamics methods at hand, Coarse-Graining technique has recently become a very effective and beneficial method which refers to the... 

This study presents delamination in fiber-reinforced composite laminates by using multiscale modeling. The meso modeling is used to derive the relationship between microcrack density and damage parameters. Next the selected failure model is applied to analyze the macroscale modeling. The progress of failure terms and the reduction of fiber and matrix properties implemented into ABAQUS/Standard, which enables an individual to create a new material behavior through the user subroutine UMAT. In the following, the contours associated with each of the damage parameters are obtained in each of the damage mode. Then for a specific material, the relationship between microcrack density and damage... 

In this study, the hierarchical multiscale method is presented to model macro-scale materials with considering large and plastic deformations. Since the classic methods such as continuum mechanics were unable to model defects such as dislocations, voids, and etc. at nano scale. Also, the molecular dynamics methods have high computational costs; hence, recearchers try to develop multiscale methods in order to utilize them. Multiscale modeling in which two scales are considered and some information be transferred from fine scale to coarse scale. In this work, the coarse scale is modeled by finite element method (FEM) and the fine scale is analysed by molecular dynamics (MD). In fact, two... 

One of the most widely used methods in the study of the mechanical behavior of fiber-reinforced polymers is modeling and simulation of a unit cell behavior. According to the arrangement of composite materials, the unit cell is selected in order to include and represent actual constructions of the material. In this study a numerical self-consistence method is proposed to estimate effective properties of Carbon-epoxy composite materials. In this method, in addition of two main phases i.e. matrix and fiber, a phase of composite properties is also considered surrounding the unit cell. First using analytical and semi-empirical methods, the properties are calculated and are converged after... 

Nowadays, M&S is critical as a powerful tool for human to fight against cancer. Skin cancer is one of the most widespread cancers and melanoma would be the most dangerous kind of it. In cancerous micro-environment, cancer cells interact with vasculature, and compete with normal cells over nutrients. This plays a major role in tumor progression pattern and speed. In recent years, a few multiscale models have been developed considering these phenomena. Such a model provides a platform for future researches, especially in drug effects prediction. A reliable simulation must satisfy the constraints and facts in the real world as much as possible. M&S credibility assessment is a major concern to... 

In this study, a new multi-scale hierarchical technique has been employed to investigate the role of temperature on nano-plates with hex atomic structure. Different number of primary edge dislocations is considered and the temperature varies from 0 up to 800 K. Primary edge dislocations are created by proper adjustment of atomic positions to resemble discrete dislocations (DD’s) and then the application of equations of motion to the relaxed configuration of this adjustment. The interatomic potential used for atomistic simulation is Finnis-Sinclair Embedded-Atom-Method (FS-EAM) as many-body interatomic potential and the Nose-Hoover thermostat has been implemented to adjust the modulation of... 

In this study, a novel multiscale hierarchical molecular dynamics (MD) – finite element (FE) coupling method is proposed to illustrate the influence of temperature on mechanical properties of heterogeneous nano-crystalline structures. The embedded-atom method (EAM) many-body interatomic potential is implemented to consider pairwise interactions between atoms in the metallic alloys with face-centered-cubic (FCC) lattice structure at different temperatures. In addition, the Nose-Hoover thermostat is employed to adjust the fluctuation of temperature. In order to calculate the equivalent lattice parameter, a weight average between the lattice parameters of atomic structures is utilized. The...