Sharif Digital Repository

Continuum-based modeling of nanostructures is an efficient and suitable method to study the behavior of these structures when the deformation can be considered homogeneous. This paper is concerned about multiscale nonlinear tensorial constitutive modeling of carbon nanostructures based on the interatomic potentials. The proposed constitutive model is a tensorial equation relating the second Piola-Kirchhoff stress tensor to Green-Lagrange strain tensor. For carbon nanotubes, some modifications are made on the planar representative volume element (RVE) to account for the curved atomic structure resulting a non-planar RVE. Using the proposed constitutive model, the elastic behavior of the... 

Classical molecular dynamics simulations are used to compute the solvation free energy of two pharmaceutical solids, namely ibuprofen and acetaminophen in carbon dioxide (CO2), over the density range of interest in supercritical processes. In order to examine the influence of the solvent model on the resulting free energies, three popular CO2 models (Zhang, EPM2, and TraPPE) are studied. Relatively large discrepancies for the solvation free energy exist between these CO2 models, suggesting that the former is sensitive to the different balances between dispersive and electrostatic forces used in these models. In particular, for the solvation of the highly polar (dipole moment of ∼5.2 Debye)... 

Water shielding phenomenon generally occurs after waterflooding in water-wet rocks, and impedes direct contact between the oil and the injected gas in tertiary gas injection processes. In this work, a set of visualization experiments were performed on micromodel patterns including designed dead-end pores with a film of water on the surface of pore bodies, which is a more realistic representation of porous media. The experiments were conducted at different miscibility conditions, and the required time for water to be displaced from the throat by the swelling of oil was measured for first contact miscible (n-C5/CO2) and immiscible (n-C10/CO2) systems. In the next step, a model was proposed to... 

In this paper, a multiscale finite element framework is developed based on the first-order homogenization method for fully coupled saturated porous media using an extension of the Hill-Mandel theory in the presence of microdynamic effects. The multiscale method is employed for the consolidation problem of a 2-dimensional saturated soil medium generated from the periodic arrangement of circular particles embedded in a square matrix, which is compared with the direct numerical simulation method. The effects of various issues, including the boundary conditions, size effects, particle arrangements, and the integral domain constraints for the microscale boundary value problem, are numerically... 

In this paper, a hierarchical multi-scale technique is developed to investigate the thermo-mechanical behavior of nano-crystalline structures in the presence of edge dislocations. The primary edge dislocations are generated by proper adjustment of atomic positions to resemble discrete dislocations. The interatomic potential used to perform atomistic simulation is based on the Finnis-Sinclair embedded-atom method as many-body potential and, the Nose-Hoover thermostat is employed to control the effect of temperature. The strain energy density function is obtained for various representative volume elements under biaxial and shear loadings by fitting a fourth order polynomial in the atomistic... 

Background: An essential requirement for performing robotic-assisted surgery on a freely beating heart is a prediction algorithm that can estimate the future heart trajectory. Method: Heart motion, respiratory volume (RV) and electrocardiogram (ECG) signal were measured from two dogs during thoracotomy surgery. A comprehensive multimodality prediction algorithm was developed based on the multivariate autoregressive model to incorporate the heart trajectory and cardiorespiratory data with multiple inherent measurement rates explicitly. Results: Experimental results indicated strong relationships between the dominant frequencies of heart motion with RV and ECG. The prediction algorithm... 

In this study, the prediction of excess molar volume of ionic liquid + solvent binary system is described using modified two-parameter and three-parameter cubic equation of state (CEoS). The studied binary systems are consisted of 41 ionic liquids, 40 solvents and 5293 data point in the wide temperature range (278.15–353.15 K), ionic liquid mole fraction (0.0036–0.9920) and atmospheric pressure i.e. P = 1 bar. At the first step, the volume-translated parameter (c) was obtained based on three linear, distance function and exponential-type temperature-dependent cases and using experimental pure density. After that, and due to easy-to-use of c-parameter, various formula was presented based on... 

This paper is devoted to mathematical modeling of anisotropic hyperelastic thick cylindrical shells like arteries by taking into account the volume compressibility and through-the-thickness deformation. To describe the hyperelastic behavior of this kind of shells and extract their constitutive relations, the modified anisotropic (MA) model is employed, which is able to characterize compressible behavior of hyperelastic materials like soft tissues. By considering the arterial segment as a thick cylindrical shell, the higher order thickness deformation shell theory together with nonlinear Green's strains are exploited to express its deformations and capture the thickness stretching effect. The... 

A finite element-based hierarchical multiscale modeling scheme is presented and used for the analysis of nanotube-reinforced polymer composites. The scheme presented here consists of micro- and macroscale boundary value problems linked together using a computational homogenization scheme. Using the presented hierarchical multiscale scheme, we have studied nanotube-reinforced polymer composites, and the elastic properties are determined. Using different representative volume elements (RVEs) representing different volume fractions of aligned nanotubes, the effect of the nanotube volume fraction and the existence of an interphase layer on the effective elastic modulus of the nanocomposite are... 

This study presents a novel statistical volume element (SVE) for micromechanical modeling of the white matter structures, with histology-informed randomized distribution of axonal tracts within the extracellular matrix. The model was constructed based on the probability distribution functions obtained from the results of diffusion tensor imaging as well as the histological observations of scanning electron micrograph, at two structures of white matter susceptible to traumatic brain injury, i.e. corpus callosum and corona radiata. A simplistic representative volume element (RVE) with symmetrical arrangement of fully alligned axonal fibers was also created as a reference for comparison. A... 

We have used a hierarchical multiscale modeling scheme for the analysis of cortical bone considering it as a nanocomposite. This scheme consists of definition of two boundary value problems, one for macroscale, and another for microscale. The coupling between these scales is done by using the homogenization technique. At every material point in which the constitutive model is needed, a microscale boundary value problem is defined using a macroscopic kinematical quantity and solved. Using the described scheme, we have studied elastic properties of cortical bone considering its nanoscale microstructural constituents with various mineral volume fractions. Since the microstructure of bone...