Formulation reproducing the ignition delays simulated by a detailed mechanism: Application to n-heptane combustion

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Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Urs von Gunten, Peter Rudolf Tentscher, Minju Lee

The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...

American Chemical Society2019

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

A Precious Catalyst: Rhodium-Catalyzed Formic Acid Dehydrogenation in Water

Gabor Laurenczy, Cornel Fink

The performance of rhodium complex [Cp*Rh(bis(pyrazol-1-yl)methane)Cl]Cl was evaluated for formic acid dehydrogenation in aqueous solution. Solid-state X-ray diffraction helped to confirm the catalyst structure. Multinuclear NMR spectroscopy was employed t ...

WILEY-V C H VERLAG GMBH2019

Hyphenated Analytical Techniques for Studying the Speciation and Fate of Contaminants and Nanoparticles in Waste Treatment and Bioenergy Processes

Debora Foppiano

The widespread use of nanoparticles (NPs) and other potentially ecotoxic chemical compounds to enhance the quality of consumer products has raised concern about their fate in the environment. Indeed, those products have to be ultimately disposed of and alo ...

EPFL2019

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon

In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy pro ...

AMER CHEMICAL SOC2019

Photocatalytic Performance of CuxO/TiO2 Deposited by HiPIMS on Polyester under Visible Light LEDs: Oxidants, Ions Effect, and Reactive Oxygen Species Investigation

Sami Rtimi

In the present study, we propose a new photocatalytic interface prepared by high-power impulse magnetron sputtering (HiPIMS), and investigated for the degradation of Reactive Green 12 (RG12) as target contaminant under visible light light-emitting diodes ( ...

2019

CS2 Reductive Coupling to Acetylenedithiolate by a Dinuclear Ytterbium(II) Complex

Rosario Scopelliti, Marinella Mazzanti, Julie Renée Michelle Andrez, Davide Toniolo

The activation of CS2 is of interest in a broad range of fields and more particularly in the context of creating new C‐C bonds. The reaction of the dinuclear ytterbium(II) complex [Yb2L4], 1, (L = (OtBu)3SiO‐) with carbon disulphide led to the isolation of ...

2019

Particle-Based Simulation Reveals Macromolecular Crowding Effects on the Michaelis-Menten Mechanism

Vassily Hatzimanikatis, Daniel Robert Weilandt

Many computational models for analyzing and predicting cell physiology rely on in vitro data collected in dilute and controlled buffer solutions. However, this can mislead models because up to 40% of the intracellular volume-depending on the organism, the ...

2019

Control Theory Concepts for Modeling Uncertainty in Enzyme Kinetics of Biochemical Networks

Vassily Hatzimanikatis, Ljubisa Miskovic, Georgios Savoglidis, Milenko Tokic

Analysis of the dynamic and steady-state properties of biochemical networks hinges on information about the parameters of enzyme kinetics. The lack of experimental data characterizing enzyme activities and kinetics along with the associated uncertainties i ...

2019

Surface tension and viscosity of liquid Pd43Cu27Ni10P20 measured in a levitation device under microgravity

Roland Logé, Antonia Neels, Alex Dommann

Here we present measurements of surface tension and viscosity of the bulk glass-forming alloy Pd43Cu27Ni10P20 performed during containerless processing under reduced gravity. We applied the oscillating drop method in an electromagnetic levitation facility ...

Springer2019