Prediction of the penetrated rust into the microcracks of concrete caused by reinforcement corrosion

Consider a steel-rust-concrete composite consisting of a circular cylindrical concrete cover and a coaxial uniformly corroding steel reinforcement. Prediction of the amount of rust penetrated into the microcracks of concrete cover from a set of data measured at the surface of the concrete is of particular interest. The steel is assumed to be linear isotropic and rust follows a power law stress–strain relation. For the concrete, anisotropic behavior and post-cracking softening model is employed. The formulations lead to a nonlinear boundary value problem which is solved analytically. A key parameter β, defined as the ratio of the volume of corrosion products inside the cracks to the volume of the cracks, is calculated. With some efforts, this parameter is also extracted from the available theoretical and experimental studies for the purpose of comparison. The effects of the mechanical properties of rust and concrete on β is addressed.     

Piezoelectric composites with periodic multi-coated inhomogeneities

A new, robust homogenization scheme for determination of the effective properties of a periodic piezoelectric composite with general multi-coated inhomogeneities is developed. In this scheme the coating does not have to be thin, the shape and orientation of the inclusion and coatings do not have to be identical, their centers do not have to coincide, their properties do not have to remain uniform, and the microstructure can be with the 2D elliptic or the 3D ellipsoidal inclusions. The development starts from the local electromechanical equivalent inclusion principle through the introduction of the position-dependent equivalent eigenstrain and electric field. Then with a Fourier series expansion and a superposition procedure, the volume-averaged equivalent eigenstrain and electric field for each phase are obtained. The results in turn are used in an energy equivalent criterion to determine the effective properties of the composite. In this model the interphase interactions in each multi-coated particle and the long-range interactions between the periodically distributed particles are fully accounted for. To demonstrate its wide range of applicability, we applied it to examine the properties of several periodic composites: (i) piezoelectric PZT spherical particles in a polymer matrix, (ii) continuous glassy fibers with thin PZT coating in an epoxy matrix, (iii) spherical PZT particles coated by thick or functionally graded piezoelectric layer, (iv) spheroidal voids coated with a thick non-piezoelectric layer in a PZT matrix, and (v) spherical piezoelectric inhomogeneities with eccentric, non-uniform thickness coating. The calculated results reflect the complex nature of interplay between the properties of core, matrix, and coating, as well as whether the coating is uniform, functionally graded, or eccentric. The accuracy of this new scheme is checked against the double-inclusion and other micromechanics models, and good agreement is observed.     

Nuclear quantum effects in calculated NMR shieldings of benzene; a Feynman path integral study

The Feynman path integral Monte Carlo approach has been coupled to the gauge including atomic orbital formalism in order to analyse the absolute magnetic shieldings of the benzene nuclei under the conditions of thermal equilibrium. The Hamiltonian employed in the derivation of ensemble averaged NMR quantities is of the Hartree-Fock type. The basis set used is of 6–31G quality. The spatial delocalization of the atoms leads to a deshielding of both types of benzene nuclei relative to the shieldings experienced at the minimum of the potential energy surface. This deshielding has to be traced back to bond length elongations in thermal equilibrium. The influence of the nuclear fluctuations on the NMR parameters of benzene is quantum driven up to temperatures of 400 K; classical fluctuations are of minor importance in this low-temperature window.     

Analysis of two-phase flow of compressible immiscible fluids through nondeformable porous media using moving finite elements

A system of evolutionary partial differential equations (PDEs) describing the two-phase flow of immiscible fluids in one dimension is developed. In this formulation, the wetting and nonwetting phases are treated to be incompressible and compressible, respectively. This treatment is indeed necessary when a compressible nonwetting phase is subjected to compression during confinement. The system of PDEs consists of an evolution equation for the wetting-phase saturation and an evolution equation for the pressure in the nonwetting phase. This system is applied to the problem of unsaturated flows to assess the importance of air-phase compressibility. For those situations where air can move freely within the medium and ultimately escape through the boundaries without experiencing any compression, it is then reasonable to treat air as an incompressible phase so that the total volumetric flux becomes spatially invariant. As shown by Morel-Seytoux and Billica, this leads to a coupled evolution equation for water saturation and an integral expression for total volumetric flux. In the event that an air phase is subjected to confinement in some manner, the total volumetric flux cannot be assumed to be spatially invariant as did Morel-Seytouxet al.The system of evolutionary PDEs developed in the present paper are precise and uniformly valid in time and space and, more importantly, smoothly accommodate a nonwetting phase whose state may change from unconfined to confined during the course of the flow process and vice-versa. Consequently, the complete system of PDEs may be used to analyze unsaturated flows in a straightforward manner.Depending on the initial and boundary conditions, the solutions to the system of PDEs may develop steep gradients near the wetting front. For this reason, the moving finite element (MFE) method introduced by Miller and Miller in conjunction with Gear's implicit stiff temporal solver provides an automatic and powerful scheme suitable for the initial-boundary value-problem (IBVP) developed herein.     

Interface effects on elastic behavior of an edge dislocation in a core–shell nanowire embedded to an infinite matrix

The elastic behavior of an edge dislocation located inside the core of a core–shell nanowire which is embedded in an infinite matrix is studied within the surface/interface elasticity theory. The corresponding boundary value problem is solved exactly by using complex potential functions. An important parameter so-called interface characteristic parameter which has the dimension of length and is a combination of the interface moduli enters the formulations. The stress field of the dislocation, image force acting on the dislocation, and the dislocation strain energy is calculated by considering the interface effect. The introduced characteristic parameter allows the examination of the core–shell size on the image forces acting on the dislocation. The repelling and attracting effects of the interface parameter on the image force are discussed. The equilibrium position of the dislocation is also studied. The dislocation strain energy in the interface elasticity framework is only slightly different from that of traditional elasticity when the dislocation is placed in the central region of the core and reaches its maximum value when it is located near the core–shell interface.