Two dimensional diffusion-controlled triplet–triplet annihilation kinetics
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Knudsen flow experiments and its interpretation in terms of adsorption/desorption kinetics as well as quantitative uptake on substrates of interest is presented together with the description of critical design parameters of the Knudsen Flow Reactor (KFR). ...
2022
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Various methods have been developed to synthesize C-S-H; however, these methods have only allowed for the successful production of pure-phase C-S-H with Ca:Si of 1.5 or less. Attempts to form higher Ca:Si ratios by these methods gives C-S-H (Ca:Si 1.5 or l ...
PERGAMON-ELSEVIER SCIENCE LTD2022
This thesis investigates the water vapour sorption behaviour of samples with maximized calcium-silicate-hydrate (C-S-H) content. Primarily, the role of heterogeneous and homogeneous cavitation has been studied during the drying of cementitious materials. C ...
EPFL2022
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We present a comprehensive review of methods and applications of molecular simulations of interfacial systems. We give a detailed overview of the main techniques and major challenges in the following aspects of solid and fluid surfaces: adsorption at solid ...
In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...
Interfaces are ubiquitous in Nature. Among them, soft interfaces are essential constituents of biological tissues. Indeed, many electrochemical reactions and phenomena take place at these interfaces. In this respect, ITIES are an interesting model to study ...
Reflection–absorption infrared spectroscopy (RAIRS) is widely used to identify molecular adsorbates on metals during surface chemical reactions, but the interpretation of RAIRS data can be difficult with experiment alone. Here, we reveal from first-princip ...
perform DFT calculations within the COSMO framework to study the adsorption properties of the CaHPOx (x = 1,...,4) phosphate family, and of the related HPOx acids, on a paradigmatic anatase (001) surface. Of particular interest is CaHPO4, a precursor of hy ...
For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...
The adsorption and desorption behaviors of Phenanthrene and Pyrene onto polyethylene (PE), polypropylene (PP), polystyrene (PS), and poly (methyl methacrylate) (PMMA) microplastics in the simulated freshwater and digestive fluids (simulated gastic fluid (S ...
