Sharif Digital Repository

The study of the surface free energy (SFE) of metal at nanoscale is far from perfection and the obtained results are approach dependent. Despite the extensive investigations, there is still a lack of a complete model for the surface energy of metallic nanoparticles which could be able to consider effects of the particle size and shape. Most studies emphasize the size dependence of the melting characteristics, rather than considering the lattice deformation and the surface energy of nanoclusters. This research aimed at computation of SFE of copper nanoclusters depending on temperature over a wide range of sizes, containing 147 to 10179 atoms. We employed molecular dynamics simulation by using... 

Productivity of gas condensate reservoirs reduces significantly due to the near wellbore condensate/water blockage phenomenon. A novel, permanent solution to alleviate this problem is near wellbore wettability alteration of reservoir rocks to preferentially gas wetting conditions; industrial chemical materials are good candidates for this purpose, because of their eco-friendly characteristics, economical price, and mass production. In this paper, a comparative study is conducted on two industrial fluorinated chemicals, MariSeal 800 and SurfaPore M. Static and dynamic contact angle measurements, spontaneous imbibition, and core flooding tests were conducted to investigate the effect of... 

The interaction between two spherical colloidal particles with degenerate planar anchoring in a nematic media is studied by numerically minimizing the bulk Landau-de Gennes and surface energy using a finite element method. We find that the energy achieves its global minimum when the particles are in close contact and forming an angle = 28°± 2 with respect to the bulk nematic director, in agreement with the experiments. Although the quadrupolar structure of the director field is preserved in the majority of configurations, we show that for smaller orientation angles and at smaller inter-particle separations, the axial symmetry of the topological defect-pairs is continuously broken, resulting... 

Behavior of nanostructures, which are characterized by a large surface-to-volume ratio, is greatly influenced by their surface parameters, such as surface elastic moduli tensor. Accurate determination of the surface elastic constants by first principles is of particular interest. To this end, through consideration of the fundamental thermodynamic arguments for free solid surfaces, an analytical formulation for the change in specific Helmholtz surface free energy is developed. Relating this formulation to the corresponding energy calculated via first principles leads to the determination of the surface elastic moduli tensor. The surface mechanical properties, namely surface energy, surface... 

Ising models in nanosystems are studied in the presence of a magnetic field. For a one-dimensional (1-D) array of spins interacting via nearest-neighbour and next-nearest-neighbour interactions we calculate the heat capacity, the surface energy, the finite-size free energy and the bulk free energy per site. The heat capacity versus temperature exhibits a common wide peak for systems of any size. A small peak also appears at lower temperatures for small arrays when the ratio of magnetic field spin interaction energy over the nearest-neighbour spin-spin interaction energy, f, is within 0 < F ≤ 0.10 . The peak becomes smaller for longer array and eventually vanishes for long arrays,... 

Metallic nanoparticles are interesting because of their use in catalysis and sensors. The surface energy of the FCC platinum nanoparticles are investigated via molecular dynamics simulation using Quantum Sutton-Chen (QSC) potential. We have calculated the Gibbs free energy for the FCC platinum bulk and also for its nanoparticle. All calculations have been carried out at zero pressure. We have used the thermodynamic integration method to obtain the Gibbs free energy. The total Gibbs free energy is taken as the sum of its central bulk and its surface free energy. We have calculated the free energy of a platinum nanoparticle as a function of temperature  

Surfaces and interfaces behave differently from their bulk counterparts especially when the dimensions approach small scales. The recent studies have shown that the surface/interface free energy (surface stress) plays an important role in the effective mechanical properties of solids with nanosized inhomogeneities. In this work, within a micromechanical framework, the effect of surface stress is taken into account to obtain a macroscopic yield function for nanoporous materials containing cylindrical nanovoids. Gurtin-Murdoch model of surface elasticity is incorporated in the generalized self-consistent method to obtain a closed-form expression for the transverse shear modulus of transversely... 

In the special zones of frame elements, which are used for seismic energy dissipation, inelastic interaction among the internal forces needs to be considered more precisely. This paper describes a special element called a VM link element for modeling the shear-flexural interaction in the inelastic zones of beam elements. The element may be used in the any inelastic location of frames subjected to the monotonic or cyclic loadings. The inelastic shear and flexural deformations are considered by using the multi-surfaces plasticity concept with dissimilar yield surfaces. A new kinematic hardening and new non-associated flow rules are introduced for definition of the plastic deformations and... 

Phase field theory for fracture is developed at large strains with an emphasis on a correct introduction of surface stresses at nanoscale. This is achieved by multiplying the cohesion and gradient energies by the local ratio of the crack surface areas in the deformed and undeformed configurations and with the gradient energy in terms of the gradient of the order parameter in the reference configuration. This results in an expression for the surface stresses which is consistent with the sharp surface approach. Namely, the structural part of the Cauchy surface stress represents an isotropic biaxial tension, with the magnitude of a force per unit length equal to the surface energy. The surface... 

In this research, we have used glancing angle deposition (GLAD) RF sputtering technique with various angular speeds ranging from 5 to 30 RPM to fabricate polytetrafluoroethylene (PTFE, Teflon) coated Tungsten on glass substrate for producing hydrophobic surface. According to scanning electron microscopy (SEM) observations, Tungsten nanorods were formed on the substrate with average diameter and length of about ∼50 nm and 300 nm, respectively. Hydrophobic property of W/Glass and PTFE/W/Glass systems was investigated by water contact angle measurements and we have found that the contact angle varied with the substrate angular speed. Maximum contact angle of 121 was measured for the... 

Mindlin's (1965) second strain gradient theory due to its competency in capturing the effects of edges, corners, and surfaces is of particular interest. Formulation in this framework, in addition to the usual Lamé constants, requires the knowledge of sixteen additional materials constants. To date, there are no successful experimental techniques for measuring these material parameters which reflect the discrete nature of matter. The present work gives an accurate remedy for the atomistic calculations of these parameters by utilizing the first principles density functional theory (DFT) for the calculations of the atomic force constants combined with an analytical formulation. It will be shown... 

Mechanical properties of a material near the surfaces and interfaces are different from those of the same material far from the surfaces/interfaces. The effect of this difference on the effective mechanical properties of heterogeneous materials becomes significant when the size of inhomogeneities is at the scale of nanometers. In this article, within a micromechanical framework, the effects of surface residual stress and surface elasticity are taken into account to obtain a macroscopic size-dependent yield function for nanoporous materials containing aligned cylindrical nanovoids. Based on the modified Hill's condition, the strains are decomposed into two parts, a part due to the external... 

We investigate a one-dimensional (1-D) Ising model for finite-site systems. The finite-site free energy and the surface free energy are calculated via the transfer matrix method. We show that, at high magnetic fields, the surface free energy has an asymptotic limit. The absolute surface energy increases when the value of f (the ratio of magnetic field to nearest-neighbor interactions) increases, and for f ≥10 approaches a constant value. For the values of f ≥0.2, the finite-site free energy also increases, but slowly. The thermodynamic limit in which physical properties approach the bulk value is also explored  

In this research, initially anodization process was used to fabricate ZnO nanorods on Zn substrate and then RF sputtering technique was applied to grow a thin layer of polytetrafluoroethylene (PTFE, Teflon) on the coated ZnO nanorods for producing a superhydrophobic surface. According to scanning electron microscopy (SEM) observations, ZnO nanorods were formed with average diameter and length of about ∼180 nm and 14 μm, respectively. Superhydrophilic property of ZnO nanorods and superhydrophobic property of PTFE/ZnO nanorods was investigated by water contact angle (WCA) measurements. It was found that the contact angle varied with the PTFE deposition time. The highest contact angle...