An atomistic and mesoscopic assessment of the effect of alkali uptake in cement paste is performed. Semi-grand canonical Monte Carlo simulations indicate that Na and K not only adsorb at the pore surface of calcium silicate hydrates (C-S-H) but also adsorb in the C-S-H hydrated interlayer up to concentrations of the order of 0.05 and 0.1 mol/kg, respectively. Sorption of alkali is favored as the Ca/Si ratio of C-S-H is reduced. Long timescale simulations using the Activation Relaxation Technique indicate that characteristic diffusion times of Na and K in the C-S-H interlayer are of the order of a few hours. At the level of individual grains, Na and K adsorption leads to a reduction of roughly 5% of the elastic moduli and to volume expansion of about 0.25%. Simulations using the so-called primitive model indicate that adsorption of alkali ions at the pore surface can reduce the binding between C-S-H grains by up to 6%. Using a mesoscopic model of cement paste, the combination of individual grain swelling and changes in inter-granular cohesion was estimated to lead to overall expansive pressures of up to 4 MPa-and typically of less than 1 MPa-for typical alkali concentrations observed at the proximity of gel veins caused by the alkali-silica reaction.
Cesium-137 is a common radioactive byproduct found in nuclear spent fuel. Given its 30 year half life, its interactions with potential storage materials-such as cement paste-is of crucial importance. In this paper, simulations are used to establish the interaction of calcium silicate hydrates (C-S-H)-the main binding phase of cement paste-with Cs at the nano-and mesoscale. Different C-S-H compositions are explored, including a range of Ca/Si ratios from 1.0 to 2.0. These calculations are based on a set of 150 atomistic models, which qualitatively and quantitatively reproduce a number of experimentally measured features of C-S-H-within limits intrinsic to the approximations imposed by classical molecular dynamics and the steps followed when building the models. A procedure where hydrated Ca 2+ ions are swapped for Cs 1+ ions shows that Cs adsorption in the C-S-H interlayer is preferred to Cs adsorption at the nanopore surface when Cs concentrations are lower than 0.19 Mol/kg. Interlayer sorption decreases as the Ca/Si ratio increases. The activation relaxation technique nouveau is used to access timescales out of the reach of traditional molecular dynamics (MD). It indicates that characteristic diffusion time for Cs 1+ in the C-S-H interlayer is on the order of a few hours. Cs uptake in the interlayer has little impact on the elastic response of C-S-H. It leads to swelling of the C-S-H grains, but mesoscale calculations that access length scales out of the range of MD indicate that this leads to practically negligible expansive pressures for Cs concentrations relevant to nuclear waste repositories.
Modelling oxide surface behaviour is of both technological and fundamental interest. In particular, in the case of the UO2 system, which is of major importance in the nuclear industry, it is essential to account for the link between microstructure and macroscopic mechanical properties. Indeed micromechanical models at the mesoscale need to be supplied by the energetic and stress data calculated at the nanoscale. In this framework, we present a theoretical study, coupling an analytical model and thermostatistical simulation to investigate the modifications induced by the presence of a surface regarding atomic relaxation and energetic and stress profiles. In particular, we show that the surface effective thickness as well as the stress profile, which are required by micromechanical approaches, are strongly anisotropic.
A series of Dy3+ and Eu3+ co-doped zinc aluminoborosilicate (ZABS) glasses were synthesized by a high-temperature melt-quenching method. Visible and NIR transitions of Dy3+-Eu3+ ions are observed through absorption spectra. A reverse trend in the optical band gap values and Urbach energy are seen with addition of Eu3+ ions. Photoluminescence studies recorded under different excitation wavelengths showed a variation in the emission intensities and prevailed the color tuneability behaviour of dopants. The energy transfer between Dy3+ and Eu3+ ions are studied through emission profiles, energy level diagram, and decay curves. The type of multipolar interaction between Dy3+ and Eu3+ are understood via Inokuti-Hirayama (IH) model and Dexter energy model. The CIE chromaticity coordinates, and correlated color temperature (CCT) values suggest that the prepared glasses can be used for light emitting diode application when excited at near-ultraviolet region.
The present study addresses the discrete simulation of the flow of concentrated suspensions encountered in the forming processes involving reinforced polymers, and more particularly the statistical characterization and description of the effects of the intense fiber interaction, occurring during the development of the flow induced orientation, on the fibers’ geometrical center trajectory. The number of interactions as well as the interaction intensity will depend on the fiber volume fraction and the applied shear, which should affect the stochastic trajectory. Topological data analysis (TDA) will be applied on the geometrical center trajectories of the simulated fiber to prove that a characteristic pattern can be extracted depending on the flow conditions (concentration and shear rate). This work proves that TDA allows capturing and extracting from the so-called persistence image, a pattern that characterizes the dependence of the fiber trajectory on the flow kinematics and the suspension concentration. Such a pattern could be used for classification and modeling purposes, in rheology or during processing monitoring.
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