Sharif Digital Repository

In this paper, a hierarchical RVE-based continuum-atomistic multi-scale procedure is developed to model the nonlinear behavior of nano-materials. The atomistic RVE is accomplished in consonance with the underlying atomistic structure, and the inter-scale consistency principals, i.e. kinematic and energetic consistency principals, are exploited. To ensure the kinematic compatibility between the fine- and coarse-scales, the implementation of periodic boundary conditions is elucidated for the fully atomistic method. The material properties of coarse-scale are modeled with the nonlinear finite element method, in which the stress tensor and tangent modulus are computed using the Hill-Mandel... 

This paper presents a numerical multiscale formulation for analysis of the transient heat and fluid flow in deformable heterogeneous porous media. Due to the heterogeneity of the media, the direct numerical simulation of the micro-structures leads to high computational costs. Hence, the multi-scale method can provide an efficient computational procedure. To this end, the first-order computational homogenization is adopted for two-scale simulation of THM problems. The governing equations of the problem contain a stress equilibrium equation, a mass continuity equation and an advection–diffusion equation in a fully coupled manner. Accordingly, the proper virtual power relations are defined as a... 

The objective of this paper is to derive the mathematical model of two-dimensional heat conduction at the inner and outer surfaces of a hollow cylinder which are subjected to a time-dependent periodic boundary condition. The substance is assumed to be homogenous and isotropic with time-independent thermal properties. Duhamel's theorem is used to solve the problem for the periodic boundary condition which is decomposed by Fourier series. In this paper, the effects of the temperature oscillation frequency on the boundaries, the variation of the hollow cylinder thickness, the length of the cylinder, the thermophysical properties at ambient conditions, and the cylinder involved in some... 

Water molecules are one of the important molecules in nanofluidics. Its structure and its behavior can change with Temperature and cut-off distance parameters. In this study temperature and cut-off distance effects on the nano-scale water molecules behavior are investigated by molecular dynamics simulations. Many water molecular models have been developed in order to help discover the structure of water molecules. In this study, the flexible three centered (TIP3P-C) water potential is used to model the inter- and intramolecular interactions of the water molecules. In this simulation, we have been studied 512 water molecules with periodic boundary conditions and in a simulation box with 25... 

This paper attempts to predict how the microstructural features and mechanical properties of the individual constituents affect the deformation behavior and formability of ferrite-pearlite steels under quasi-static loading at room temperature. For this purpose, finite element simulations using representative volume elements (RVEs) based on the real microstructures were implemented to model the flow behavior of the ferrite-pearlite steels with various microstructural morphologies (non-banded and banded). The homogenized flow curves obtained from the RVEs subjected to periodic boundary conditions together with displacement boundary conditions were validated with the experimental results of the... 

Molecular dynamics (MD) simulations were used to study the mechanical behaviour of β-SiC at nano-scale under tensile loading. Effects of loading rate and tensile temperature on the mechanical properties and failure were studied. Modified embedded-atom method (MEAM) potential and Berendsen thermostat were utilized for modelling. Periodic boundary conditions were employed and the behaviour of material was analyzed under three-axial loading condition at which the stress- strain relation was acceptably size independent. It is shown that with increasing the loading rate from 5 m/s to 70 m/s, the failure strain increases without a remarkable change in the stress-strain relationship. The MD... 

We present an approach for constant-pressure molecular dynamics simulations. This approach is especially designed for finite systems, for which no periodic boundary condition applies. A molecular dynamics (MD) simulation for Ni nanoclusters is used to calculate their pressurevolumetemperature (pvT) data for the temperature range 200 K≤T≤400 K, and pressures up to 600 kbar. Isothermal sets of pvT data were generated by the simulation; each set was fitted by three equations of state (EoSs): Linear Isotherm Regularity-II (LIRII), BirchMurnaghan (BM), and EOS III. It is found that the MD data are satisfactorily reproduced by the EoSs with reasonable precision. Some features of the EoSs criteria,... 

In this study, a novel pseudo-three-dimensional model is developed to find out both fluid and solid temperature distributions in multi-stream plate fin heat exchangers. In this simulation algorithm, heat exchangers can be in either parallel flow or cross flow configuration. The model considerations include: heat leakage of cap plates and side plates, conduction throughout the solid matrix of the heat exchanger, variable physical properties, and inlet mass flow rate maldistribution. Using the computational code, the effects of different factors such as: the number of layers, mass flow variation, inlet mass flow rate maldistribution, and stacking pattern on the thermal performance of the heat... 

Compact heat exchangers are among the vital components used in various industries. In this study, a general framework has been developed with a multi-scale point of view for three-dimensional simulation of multi-stream plate-fin heat exchangers. The most important features in the MSPFHEs simulation, such as phase change phenomena, multi-component mixtures, multiple streams, transversal, lateral and longitudinal conduction, non-uniformity of inlet flow, variable fluid properties, and heat leakage are simultaneously considered in this model. The modular form of the model structure has facilitated layer-by-layer simulation of cross flow heat exchangers as well as parallel flow ones. Our model... 

In this paper, a micromechanical model for connective soft tissues based on the available histological evidences is developed. The proposed model constituents i.e. collagen fibers and ground matrix are considered as hyperelastic materials. The matrix material is assumed to be isotropic Neo-Hookean while the collagen fibers are considered to be transversely isotropic hyperelastic. In order to take into account the effects of tissue structure in lower scales on the macroscopic behavior of tissue, a strain energy density function (SEDF) is developed for collagen fibers based on tissue hierarchical structure. Macroscopic response and properties of tissue are obtained using the numerical... 

Overall turbine analysis requires large CPU time and computer memory, even in the present days. As a result, choosing an appropriate computational domain accompanied by a suitable boundary condition can dramatically reduce the time cost of computations. This work compares different geometries for numerical investigation of the 3D flow in the runner of a Francis turbine, and presents an optimum geometry with least computational effort and desirable numerical accuracy. The numerical results are validated with a GAMM Francis Turbine runner, which was used as a test case (GAMM workshop on 3D computation of incompressible internal flows, 1989) in which the geometry and detailed best efficiency...