Aqueous Solvation Dynamics at Metal Oxide Surfaces
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This thesis work concerns the development and applications of ultrafast optical techniques and in particular photon echo in the UV range (< 300 nm). Development of these techniques in the UV range is important for studying molecular dynamics in solution, s ...
We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electr ...
This thesis presents a comparative study of the ultrafast solvation dynamics of liquids in bulk conditions, and at the interfaces of metal-IV oxides (specifically TiO2 and ZrO2), using ultrafast spectroscopy techniques. In the first part of the thesis we r ...
We propose a new approach to the study of diffusion dynamics in vibrated granular systems. The dynamic of a granular material is mainly defined by dry friction interactions. This type of interaction is difficult to model for a large quantity of particles. ...
The numerical modeling of solutes absorption processes by the arterial wall is of paramount interest for the understanding of the relationships between the local features of blood flow, the nourishing of the inner arterial wall by the blood solutes, and th ...
The hydrogen dynamics in solid and in liquid LiBH4 was studied by means of incoherent quasielastic neutron scattering. Rotational jump diffusion of the BH4 - subunits on the picosecond scale was observed in solid LiBH4. The characteristic time constant is ...
The diffusivity of photogenerated electron-hole pairs in weakly disordered GaAs/AlGaAs V-groove quantum wires was measured using a photoluminescence (PL) time-of-flight technique. It is shown that the electron-hole pair diffusion is thermally activated abo ...
Non-polar solvation dynamics has been investigated using steady-state absorption and emission spectroscopy of the NO A(2)Sigma(+)(3ssigma) Rydberg state in fluid Ar over a wide range of densities spanning the supercritical regime. Equilibrium molecular dyn ...
An epidemic model is formulated by a reaction–diffusion system where the spatial pattern formation is driven by cross-diffusion. The reaction terms describe the local dynamics of susceptible and infected species, whereas the diffusion terms account for the ...
An atomic-scale description is provided for the long-range oxygen migration through the disordered SiO2 oxide during silicon oxidation. First-principles calculations, classical molecular dynamics, and Monte Carlo simulations are used in sequence to span th ...