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Zaoui A.,CNRS Civil and geo-Environmental Engineering Laboratory
Cement and Concrete Research | Year: 2012

The present work relates to the study of structural and elastic properties of Tobermorite 11 Å as a function of external pressure and composition in terms of calcium to silicon ratio. Basing on the lattice dynamics method, the main aim of this work is precisely to shed light, for the first time, on the high pressure structural phase transition in Tobermorite 11 Å and the possible correlation with some elastic quantities. In order to check the transferability of the potentials used we have, additionally, performed a single calculation based on the density functional theory (DFT) for a pressure of 15 GPa in the case of Ca/Si = 1. The variation of the unit cell parameters with pressure indicates that Tobermorite 11 Å undergoes a structural instability around 15 GPa along b-axis and around 20 GPa along a-axis which is confirmed from our calculations of X-Rays diffraction patterns at various pressure values. We have also observed the anisotropic character of the Tobermorite structure for both cases (Ca/Si = 1 and Ca/Si = 0.83). Our results show that around 20 GPa an important change appears in the elastic behaviour of Tobermorite. As pressure increases the calculated elastic quantities for Ca/Si = 1 became closer to those evaluated for Ca/Si = 0.83, which may stimulate further experimental and theoretical research on the matter. © 2011 Elsevier Ltd. All rights reserved.


Belabbes A.,University of Science and Technology of Oran | Zaoui A.,CNRS Civil and geo-Environmental Engineering Laboratory | Ferhat M.,University of Science and Technology of Oran
Applied Physics Letters | Year: 2010

Density functional theory was applied to study the electronic and magnetic coupling of Cr-doped InN, in which magnetic configurations have been investigated. We found that the calculated ferromagnetic stabilizing energy is strongly linked to the Cr-Cr distance. The local magnetic moment of Cr is 2.3μB, and it weakly depends on the Cr-Cr distance. The coupling between the Cr d and the N p states is found to be the origin of ferromagnetism in the InCrN system. The generalized gradient approximation-1/2 correction procedure increases the polarization of InCrN, making this system a robust half-metallic ferromagnetic alloy. © 2010 American Institute of Physics.


Bouharoun S.,CNRS Civil and geo-Environmental Engineering Laboratory
Journal of Civil Engineering and Management | Year: 2016

Concrete surface quality is generally linked to the development conditions of concrete close to the formwork. This work aims to study the influence of the nature of release agent and the quantity of fine elements on the chemical interactions at the concrete/oil/formwork interface. Five concretes were prepared at 28, 30, 32, 34, and 36% of paste to study the influence of paste volume on the friction between formwork and fresh concrete. The friction tests were performed using an apparatus which can reproduce the same conditions of construction sites. In addition, a physicochemical investigation was achieved to identify the effect of fine elements on the ability to form the interstitial mediums at the interface. The formation of soap in the vicinity of the formwork surfaces was also studied as a function of the content and the nature of oils. The results showed that the friction between fresh concrete and formwork depends on the pore solution content present at the interface. © 2016 Vilnius Gediminas Technical University (VGTU) Press.


Zheng Y.,CNRS Civil and geo-Environmental Engineering Laboratory | Zaoui A.,CNRS Civil and geo-Environmental Engineering Laboratory
Solid State Ionics | Year: 2011

Molecular dynamics simulations have been performed to study the diffusive transport properties of water and counterions in 1-, 2- and 3-layer hydrated Wyoming-type montmorillonite (MMT). The considered counterions included in the clay are monovalent cations, such as Li +, Na +, K +, Rb +, Cs +, and divalent cations, such as Ca 2+, Ni 2+, Zn 2+ and Pb 2+. The diffusion simulation results of Li-, Na-, K-, Cs-MMT, based on NVE ensemble and SPC/E water model, compared well to available experimental quantities and previous simulations, which permit us to study the diffusion behaviour of heavy metal counterion including in the different hydrated montmorillonite. Our simulation results show that the diffusion coefficients of both water molecule and counterions increase versus the quantity of water content. At the same hydrated state, the diffusion of cations strongly depends on their size, weight and capacity of attracting water. Monovalent cations diffuse always much faster than divalent ones. Although the increasing of hydrate degree can raise the diffusion coefficient of divalent heavy cations, the activity of these heavy counterions is still very weak. The diffusion of cations in the interlayer space of clay is much weaker than that in bulk water. That means the presence of charged clay has great influence on the diffusion of cations, which change totally the diffusion behaviour of cations. © 2011 Elsevier B.V.


Yang W.,CNRS Civil and geo-Environmental Engineering Laboratory | Zaoui A.,CNRS Civil and geo-Environmental Engineering Laboratory
Journal of Hazardous Materials | Year: 2013

We have performed molecular dynamics simulations to investigate the adsorption of radionuclide elements species onto substituted Montmorillonite (001) surface in the presence of different counterions. The structure and the dynamics of uranyl ion as well as its aquo, chloride ion, and carbonate complexes are analyzed. In addition, we have studied the surface energy between layered Montmorillonite sheets and the work of adhesion between radionuclide and charged Montmorillonite. The clay model used here is a Wyoming-type Montmorillonite with 0.75e negative charge per unit cell resulting from substitutions in Octahedral and Tetrahedral sheets. The system model was constructed based on CLAYFF force field potential model. To evaluate the thermodynamic work of adhesion, each surface and clay layer regions are converted to a thin film model. One and two species of radionuclide elements (UO2(H2O)5,UO2CO3(H2O)5, and UO2Cl2(H2O)5) were deposited near the clay surface in a pseudo-two-dimensional periodic cell. Analysis shows that the uranyl ion structure is preserved with two axial oxygen atoms detected at 1.8Å. Radial distribution functions results indicate that average UOw distances are 2.45-2.61Å, and 2.29-2.40Å for UOc distance. Average UCl distances are 2.78-3.08Å, which is relatively larger than that of Uranium atom-Oxygen atom because of electrostatic factors. © 2013 Elsevier B.V.

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