Sharif Digital Repository

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... 

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... 

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  

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... 

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.... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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... 

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 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... 

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...