Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study

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The effect of nuclear data (fission yields, cross sections and emitted spectra) is quantified for spent nuclear fuel assemblies from a realistic boiling water reactor operated over 25 cycles. Nominal calculations are performed with the CASMO5, SIMULATE-3 a ...

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

Proton exchange membrane water electrolysis (PEMWE) is a promising technology for electricity-to-fuel conversion which allows for direct production of hydrogen from water. One of the key problems limiting widespread implementation of PEMWE into energy syst ...

Xenon is known to be a very efficient anesthetic gas, but its cost prohibits the wider use in medical industry and other potential applications. It has been shown that Xe recovery and recycling from anesthetic gas mixtures can significantly reduce its cost ...

The industrial production of aromatic amines, essential intermediates for the synthesis of several drugs, dyes, pigments and agrochemicals, requires the use of heterogeneous catalysis. These molecules were formerly produced by the Béchamp reduction, a non- ...

A recent implementation of time-dependent tight-binding density functional theory is employed in excited state molecular dynamics for the investigation of the fluorescence quenching mechanism in 3 prototypical aggregation-induced emission systems. An asses ...

Simulations of nuclear reactor physics can disagree significantly from experimental evidence, even when the most accurate models are used. An important part of this bias from experiment is caused by nuclear data. The nuclear data have inherent uncertaintie ...

Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. The mass deployment of nuclear energy as a low-emissions source requires the reprocessing of used nuclear fuel to recover fissile materials and mitigate r ...

We report an efficient and controllable route to prepare magnetic tubular nanoreactors composed of a mesoporous SiO2 shell with iron-noble metal nanoparticles inside. The key of this method is to design and fabricate Fe nanoparticles encapsulated in a meso ...

Indoor photovoltaics are promising to enable self-powered electronic devices for the Internet of Things. Here, reported is a triple-anion CH3NH3PbI2-xBrClx perovskite film, of which the bandgap is specially designed for indoor light harvesting to achieve a ...

Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...

The general license application (RBG) for the Swiss deep geological repository will be submitted in 2024. Furthermore, the decommissioning of the nuclear power plants (NPPs) is coming soon, with the Mühleberg NPP (KKM) scheduled to shut down in 2019. In su ...

Non local addressing-the "remote control"- of molecular switches promises more efficient processing for information technology, where fast speed of switching is essential. The surface state of the (111) facets of noble metals, a confined two-dimensional el ...

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 ...

The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive fr ...

The present paper focuses on the numerical simulation of the interaction of laser-generated bubbles with a free surface, including comparison of the results with instances from high-speed videos of the experiment. The Volume Of Fluid method was employed fo ...

Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure-property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in th ...

This thesis contributes to the field of analytical chemistry of solid samples by introducing a new instrument with unprecedented performance characteristics and analytical capabilities. The instrument is based on the laser ablation and ionisation time-of-f ...

In addition to the dedicated spin exchange optical pumping (SEOP) technique, an alternative method to produce hyperpolarized xenon gas using dynamic nuclear polarization (DNP) followed by a sublimation procedure was proposed. The challenge associated with ...

One of the key properties of lead-halide perovskites employed in solar cells is the defect tolerance of the materials, in particular regarding intrinsic point defects, which mainly form shallow traps. Considering that high luminescence yields and photovolt ...

Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study

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Nuclear data uncertainties for Swiss BWR spent nuclear fuel characteristics

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

Xenon Recovery at Room Temperature using Metal-Organic Frameworks

Structured Non-Noble Metal Catalysts for the Liquid-Phase Reduction of Nitroaromatics

Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

Development and Application of Data Assimilation Methods in Reactor Physics

Metal-organic framework with optimally selective xenon adsorption and separation

Preparation of Magnetic Tubular Nanoreactors for Highly Efficient Catalysis

Tailoring Triple-Anion Perovskite Material for Indoor Light Harvesting with Restrained Halide Segregation and Record High Efficiency Beyond 36%

Investigations of the non-adiabatic photophysics of Cu(I)-phenanthroline complexes

High-Fidelity Determination of Nuclide Inventories for Radioactive Waste Disposal

Remotely Controlled Isomer Selective Molecular Switching

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

Photorealistic modelling of metals from first principles

Simulation of bubble expansion and collapse in the vicinity of a free surface

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Development and performance evaluation of a high mass resolution time of flight laser ablation ionisation mass spectrometer

Optimal Glass-Forming Solvent Brings Sublimation Dynamic Nuclear Polarization to 129Xe Hyperpolarization Biomedical Imaging Standards

How far does the defect tolerance of lead-halide perovskites range? The example of Bi impurities introducing efficient recombination centers