Sharif Digital Repository

The fabrication of the C6N7 monolayer [Zhao et al., Sci. Bull. 66, 1764 (2021)] motivated us to discover the optical, structural, mechanical, and electronic properties of the C6N7 monolayer by employing the density functional theory (DFT) method. We find that the shear modulus and Young's modulus of the C6N7 monolayer are smaller than the relevant values of graphene. However, Poisson's ratio is more significant than that of graphene. Applying the PBE (HSE06) functional bandgap of the C6N7 monolayer is 1.2 (1.97) eV, and the electronic dispersion is almost isotropic around the Γ point. C6N7 is more active in the ultraviolet region as compared to the visible light region. This study provides... 

Optimal hyperplastic coeficients of the micromechanical constituents of the human brain stem were investigated. An evolutionary optimization algorithm was combined with a Finite Element (FE) model of a Representative Volume Element (RVE) to nd the optimal material properties of axon and Extra Cellular Matrix (ECM). The tension and compression test results of a previously published experiment were used for optimizing the material coeficients, and the shear experiment was used for the validation of the resulting constitutive model. The optimization algorithm was used to search for optimal shear moduli and ber sti ness of axon and ECM by tting the average stress in the axonal direction with the... 

Assessing the durability of concrete is of prime importance to provide an adequate service life and reduce the repairing cost of structures. Freeze-thaw is one such test that indicates the ability of concrete to last a long time without a significant loss in its performance. In this study, the freeze-thaw resistance of polymer concrete containing different polymer contents was explored and compared to various conventional cement concretes. Concretes’ fresh and hardened properties were assessed for their workability, air content, and compressive strength. The mass loss, length change, dynamic modulus of elasticity, and residual compressive strength were determined for all types of concretes... 

In this study, frequency simulation and critical angular velocity of a size-dependent laminated rotary microsystem using modified couple stress theory (MCST) as the higher-order elasticity model is undertaken. The centrifugal and Coriolis impacts due to the spinning are taken into account. The size-dependent thick annular microsystem's computational formulation, non-classical governing equations, and corresponding boundary conditions are obtained by using the higher-order stress tensors and symmetric rotation gradient to the strain energy. By using a single material length scale factor, the most recent non-classical approach captures the size-dependency in the annular laminated microsystem.... 

Due to the wide applications of three-dimensional graphene (3DG) foam in bio-sensors, stretchable electronics, and conductive polymer composites, predicting its mechanical behavior is of paramount importance. In this paper, a novel multiscale finite element model is proposed to predict the compressive modulus of 3DG foams with various densities. It considers the effects of pore size and structure and the thickness of graphene walls on 3DG foams' overall behavior. According to the scanning electron microscope images, a unit cell is selected in the microscale step to represent the incidental arrangement of graphene sheets in 3DG foams. After derivation of equivalent elastic constants of the... 

The classical methods utilized for modeling nano-scale systems are not practical because of the enlarged surface e ects that appear at small dimensions. Contrarily, implementing more accurate methods is followed by prolonged computations as these methods are highly dependent on quantum and atomistic models, and they can be employed for very small sizes in brief time periods. In order to speed up the Molecular Dynamics (MD) simulations of the silicon structures, Coarse-Graining (CG) models are put forward in this research. The procedure involves establishing a map between the main structure's atoms and the beads comprising the CG model and modifying the parameters of the system so that the... 

In this paper, a multiplate nonlocal shear model and molecular dynamic simulations are presented to investigate the effects of interlayer shear and nonlocality on the natural frequencies of multilayer graphene sheets (MLGSs). From one aspect in the optimal design of such structures, the interaction between graphene layers, which can significantly vary the static and dynamic behavior due to lack of solidity of layers stack, should be considered. On the other hand, it is requied that the nonlocality phenomenon which has an effective role in the mechanical analysis of nanostructures is taken into account. To this aim, the equation of motion along with corresponding boundary conditions is... 

In addition to its biological importance, DPhPC lipid bilayers are widely used in droplet bilayers, study of integral membrane proteins, drug delivery systems as well as patch-clamp electrophysiology of ion channels, yet their mechanical properties are not fully measured. Herein, we examined the effect of the ether linkage on the mechanical properties of ester- and ether-DPhPC lipid bilayers using all-atom molecular dynamics simulation. The values of area per lipid, thickness, intrinsic lateral pressure profile, order parameter, and elasticity moduli were estimated using various computational frameworks and were compared with available experimental values. Overall, a good agreement was... 

There are limitations in current medications of articular cartilage injuries. Although injectable bioactive hydrogels are promising options, they have decreased biomechanical performance. Researchers should consider many factors when providing solutions to overcome these challenges. In this study, we created an injectable composite hydrogel from chitosan and human acellular cartilage extracellular matrix (ECM) particles. In order to enhance its mechanical properties, we reinforced this hydrogel with microporous microspheres composed of the same materials as the structural building blocks of the scaffold. Articular cartilage from human donors was decellularized by a combination of physical,... 

Eringen's nonlocal theory and an accurate determination of the nonlocal kernel functions for hexagonal close-packed (hcp) crystals are of interest. The kernel functions are closely related to the anisotropy as well as any crystalline symmetries. To this end, five new distinct nonlocal kernel functions which have the characteristics of discrete atomistic Green's functions in the stress space are obtained through consideration of the nonlocal dispersion relations associated with certain directions combined with ab initio Density Functional Perturbation Theory (DFPT) calculations of the pertinent phonon frequencies. This is the first work which provides the nonlocal hcp kernel functions... 

The dilemma with the deficiencies of the nonlocal kernel functions as the building blocks of the Eringen’s nonlocal theory has been of concern. The aim of the current work is to provide a remedy for the calculation of the components of the nonlocal moduli tensor pertinent to face center cubic (fcc) crystals accounting for their true symmetry group. To this end, three new distinct nonlocal kernel functions which are the discrete atomistic Green’s functions in the stress space are obtained through the nonlocal dispersion relations associated with the longitudinal and shear waves in fcc crystals combined with the corresponding ones calculated via ab initio based on density functional... 

Titanium carbonated hydroxyapatite (Ti/CHA) nanobiocomposites have extensive biological applications due to the excellent biocompatibility and similar characteristics to the human bone. Ti/CHA nanobiocomposite has good biological properties but it suffer from diverse characteristics especially in hardness, Young's modulus, apparent porosity and relative density. This investigation is an attempt to propose the predictive models using gene expression programming (GEP) to estimate these characteristics. In this regards, GEP is used to model and compare the effect of practical variables including pressure, Ti/CHA contents and sintering temperature on their monitored properties. To achieve this... 

In this study, two classes of advanced finite volume schemes, including Multi-Point Flux Approximation (MPFA) and Dual Discrete Finite Volume (DDFV) method, have been employed in conjunction with the finite element (FE) geomechanics simulator to model the coupled fluid-solid system. Fully saturated porous media with poroelastic behavior, random field permeability and elastic modulus are considered as parameters. The performance of the proposed hydro-mechanical models, including MPFA O-FEM and DDFV-FEM, is examined through different test cases. First, the models are validated and compared with the closed-form solutions in the homogeneous domain. Second, the methods' stability and convergence... 

MXenes have recently witnessed significant evolution and advances in terms of their applications in different areas such as flexible electronics, energy storage devices, and coatings. Here, the mechanical properties of both pristine and functionalized Tin+1CnO2 and Tin+1NnO2 (n = 1, 2) are investigated utilizing classical molecular dynamics simulations. For eight different MXene structures, the stress-strain curves are calculated including Young's modulus, strength, and fracture strain. It is found that Ti2N holds the highest Young's modulus with the value of 517 GPa while Ti3C2 has the lowest one with the amount of 133 GPa. In addition, the strongest MXene structure is Ti2N while the... 

We produced bifurcated bone-like shape memory implant (BL-SMI) with desirable tooth-root fixation capability by compact-sintering of TiH2–Ni-urea mixture. The primary constituents of the porous product were Ni and Ti. We could adjust the pores' shape, size, and interconnectivity for favorite bone ingrowth by using urea as a space holder. Without urea, we obtained an average porosity of 0.30, and a mean void size of 100 μm. With 70 vol % urea, we got 62% interconnected pores of 400 μm average size. Aging allowed us to tune the austenite-martensite transformation temperatures towards the needed body tissue arouse. Differential scanning calorimetry measured the transformation temperatures.... 

Limited regeneration capacity of cartilage can be addressed by tissue engineering approaches including localized delivery of bioactive agents using biomaterials. Although chitosan hydrogels have been considered as appropriate candidates for these purposes, however, their poor mechanical properties limit their real applications. Here, we develop in situ forming chitosan hydrogels with enhanced shear modulus by chemical modification of chitosan using N-(β-maleimidopropyloxy) succinimide ester (BMPS). Moreover, we utilize β-Glycerophosphate (β-GP) in the hydrogels for achieving thermosensitivity. We investigate the effects of BMPS, β-GP and chitosan concentration on rheological and swelling... 

To account for certain essential features of material such as dispersive behaviour and optical branches in dispersion curves, a fundamental departure from classical elasticity to polar theories is required. Among the polar theories, micromorphic elasticity of appropriate grades and anisotropy is capable of capturing these physical phenomena completely. In the mathematical framework of micromorphic elasticity, in addition to the traditional elastic constants, some additional constants are introduced in the pertinent governing equations of motion. A precise evaluation of the numerical values of the aforementioned elastic constants in the realm of the experimentations poses serious... 

Pentamode metamaterials are a type of extremal designer metamaterials, which are able to demonstrate extremely high rigidity in one direction and extremely high compliance in other directions. Pentamodes can, therefore, be considered as building blocks of exotic materials with any arbitrarily selected thermodynamically admissible elasticity tensor. The pentamode lattices can then be envisioned to be combined to construct intermediate extremal materials, such as quadramodes, trimodes, and bimodes. In this study, we constructed several primary types of anisotropic pentamode lattices (with midpoint positioning of 10%, 15%, 20%, 25%, 30%, 35%, and 42% of the main unit cell diagonal) and then... 

This research studied the effect of adding TiO2 nanoparticles along with Al2O3 and Y2O3 additives on the physical and mechanical properties of a SiC-matrix composite. The samples were fabricated through a pressureless process at 1900 °C. The results showed that the addition of TiO2 nanoparticles up to 4.5 wt% inhibited the excessive growth of SiC grains. According to the investigations, the microstructure and final properties of composites were affected by density, synthesized phases as well as their distribution in the matrix, and grain size. The highest density, Young's modulus, hardness, indentation fracture resistance, and flexural strength, alongside with the lowest brittleness index... 

The phenomena of surface, interface, and size effects are the determinative factors in the prediction of the mechanical behavior of multiphase nanowires. The interatomic bond lengths and charge density distribution associated with the surface and interface layers of the relaxed configuration of such nanostructures, in the absence of any external loadings, differ from those of the bulk remarkably. Second strain gradient theory due to its competency in capturing the above mentioned effects will be employed to examine the relaxation of carbon-coated silicon nanowire, carbon nanoshell, and silicon nanowire. Using this theory their effective Young's modulus will also be estimated. To this end,...