Antoine Khater

This work presents a method to determine the plasticity of clay soils using Fourier transform mid-infrared (FT-MIR) spectroscopy. Samples of mono- and polymineral soils of varying water contents are studied. The FT-MIR results are compared with the results obtained from standard Russian and international methods for the plasticity range. The correlation between the consistency of clay soils, when displaying their plastic properties, and the position of the Si–O stretching band in the FT-MIR spectra is established. The possibility of, and interest in, determining the plasticity characteristics of clay soils using mid-infrared spectroscopy is demonstrated: it yields effectively higher precision results compared to standard test methods. It is shown that the method of IR spectroscopy allows the fixing of the start and the completion of the series of “phase transitions” of the soil in the plastic and liquid state. The significant effect of the concentration of non-clay minerals on the Si–O ν line is that a moisture content curve is noticed, which may help to predict the clay content of the soil without undertaking XRD analysis.

A theoretical model is presented to compute the electronic band structures and optical absorption spectra for twisted incommensurate few-layers graphene (tLFG) systems of arbitrary architecture. This is accomplished using an integrated virtual crystal approximation and tight-binding (VCA-TB) method, where the VCA is achieved by a mathematical averaging formalism developed over the quasi-infinite ensemble of interlayer bond configurations. The results show that the low-energy electronic band structures of the incommensurate tLFG systems of N graphene layers are formed of N overlapping Dirac cones centered on the K-points of the Brillouin zones of the graphene layers. This yields effective gaps between the saddle points of the valence and conduction bands of these tFLG systems, that are tunable with the incommensurate twist angles. The optical absorption spectra are also calculated for these systems; in particular, they display clear spectral peaks which correspond to the accessible electronic transitions across the gaps between the valence and conduction bands. The optical absorption results highlight the potential of these incommensurate tFLG systems for applications in graphene based tandem cells.

Unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the multi-scattering processes of electronic excitations at the nanojunction and the use of the tight-binding method. Our calculations of the electronic band structures for carbon, silicon, and diatomic silicon carbide are matched with the available corresponding density functional theory results to optimize the required tight-binding parameters. Silicon and carbon atoms are treated on the same footing by characterizing each with their corresponding orbitals. Several types of nanojunctions are analyzed to sample their behavior under different atomic configurations. We calculate for each nanojunction the individual contributions to the quantum conductance for the propagatingσ,Π, andσ^∗electron incidents from the carbon leads. The calculated results show a number of remarkable features, which include the influence of the ordered periodic configurations of silicon-carbon pairs and the suppression of quantum conductance due to minimum substitutional disorder and artificially organized symmetry on these nanojunctions. Our results also demonstrate that the phase field matching theory is an efficient tool to treat the quantum conductance of complex molecular nanojunctions.

Numerical simulations are developed to calculate the dynamic equilibrium probability distribution functions (PDF) for macromolecular rod-like particles suspended in a fluid under hydrodynamic flow inside mesopores. The simulations take into account the effects of Brownian and hydrodynamic forces acting on the particles, as well as diffusive collisions of the particles with the solid surface boundaries. An algorithm is developed for this purpose based on Jeffery’s equations for the dynamics of ellipsoidal objects in bulk fluids, and on a mechanism of restitution for the diffusive collisions. The results are presented with a focus on the depletion layer next to two types of solid boundaries, ideally flat and rough. They demonstrate the significance of numerical simulations in 3D compared to previous results based on a 2D approach. In particular, we are able to obtain a complete topography for the PDFs segmented as a hierarchy in the depletion layer.