Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
The one-step conversion of aliphatic carboxylic acids to the corresponding nitriles has been accomplished via the merger of visible light mediated photoredox and cyanobenziodoxolones (CBX) reagents. The reaction proceeded in high yields with natural and no ...
Ozonation, which is widely used for drinking water disinfection, has recently been applied to mitigate potentially harmful effects of micropollutants (e.g., pharmaceuticals, personal care products, pesticides, etc.) present in municipal wastewater effluent ...
Bromide (Br-) levels in fresh waters range from a few ¿gL-1 to several mgL-1. In seawater its concentration is about 67 mgL-1. The goal of this thesis is to assess the fate of bromide during oxidative water treatment and to explore its influence on these t ...
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
Dissolved Organic Matter (DOM) is a complex mixture of thousands of organic molecules ubiquitously present in surface waters. Its influence on the photodegradation of organic contaminants is a complicated topic. For decades DOM had been mostly assumed to h ...
The effects of zeolite structure on the kinetics of n-butane monomolecular cracking and dehydrogenation are investigated for eight zeolites differing in the topology of channels and cages. Monte Carlo simulations are used to calculate enthalpy and entropy ...
The specific problem of non-converted reactant accumulation encountered in fed-batch reactor is a challenging task of process safety. In order to avoid such situation that may lead to a runaway reaction, the reaction kinetics and reactor dynamic must be kn ...
We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H ...
Ozonation of municipal wastewater effluent has been considered in recent years as an enhanced wastewater treatment technology to abate trace organic contaminants (micropollutants). The efficiency of ozonation for micropollutant abatement depends on (1) the ...
The efficiency of wastewater ozonation for the abatement of three nitrogen-containing pharmaceuticals, two antihistamine drugs, cetirizine (CTR) and fexofenadine (FXF), and the diuretic drug, hydrochlorothiazide (HCTZ), was investigated. Species-specific s ...
