Oxygen sensing with individual ZnO:Sb micro-wires: effects of temperature and light exposure on the sensitivity and stability

Nanostructured ZnO has been widely investigated as a gas sensing material. Antimony is an important dopant for ZnO that catalyses its surface reactivity and thus strengthens its gas sensing capability. However, there are not enough studies on the gas sensing of antimony-doped ZnO single wires. We fabricated and characterized ZnO/ZnO:Sb core–shell micro-wires and demonstrated that individual wires are sensitive to oxygen gas flow. Temperature and light illumination strongly affect the oxygen gas sensitivity and stability of these individual wires. It was found that these micro- and nano-wire oxygen sensors at 200°C give the highest response to oxygen, yet a vanishingly small effect of light and temperature variations. The underlying physics and the interplay between these effects are discussed in terms of surface-adsorbed oxygen, oxygen vacancies and hydrogen doping.

Collective flow in single-hit QCD kinetic theory

Motivated by recent interest in collectivity in small systems, we calculate the harmonic flow response to initial geometry deformations within weakly coupled QCD kinetic theory using the first correction to the free-streaming background. We derive a parametric scaling formula that relates harmonic flow in systems of different sizes and different generic initial gluon distributions. We comment on similarities and differences between the full QCD effective kinetic theory and the toy models used previously. Finally we calculate the centrality dependence of the integrated elliptic flow v2 in oxygen-oxygen, proton-lead and proton-proton collision systems.

Chirality enhances oxygen reduction

Controlled reduction of oxygen is important for developing clean energy technologies, such as fuel cells, and is vital to the existence of aerobic organisms. The process starts with oxygen in a triplet ground state and ends with products that are all in singlet states. Hence, spin constraints in the oxygen reduction must be considered. Here we show that electron transfer from chiral electrodes to oxygen (oxygen reduction reaction) is enhanced over that from achiral electrodes. We demonstrate lower overpotentials and higher current densities for chiral catalysts versus achiral ones. This finding holds even for electrodes composed of heavy metals with large spin orbit coupling. The effect results from the spin selectivity conferred on the electron current by the chiral assemblies, the chiral induced spin selectivity effect.

The multiple-charm hierarchy in the statistical hadronization model

In relativistic nuclear collisions the production of hadrons with light (u,d,s) quarks is quantitatively described in the framework of the Statistical Hadronization Model (SHM). Charm quarks are dominantly produced in initial hard collisions but interact strongly in the hot fireball and thermalize. Therefore charmed hadrons can be incorporated into the SHM by treating charm quarks as ‘impurities’ with thermal distributions, while the total charm content of the fireball is fixed by the measured open charm cross section. We call this model SHMc and demonstrate that with SHMc the measured multiplicities of single charm hadrons in lead-lead collisions at LHC energies can be well described with the same thermal parameters as for (u,d,s) hadrons. Furthermore, transverse momentum distributions are computed in a blast-wave model, which includes the resonance decay kinematics. SHMc is extended to lighter collision systems down to oxygen-oxygen and includes doubly- and triply-charmed hadrons. We show predictions for production probabilities of such states exhibiting a characteristic and quite spectacular enhancement hierarchy.

Pairing a high-resolution statistical potential with a nucleobase-centric sampling algorithm for improving RNA model refinement

Refining modelled structures to approach experimental accuracy is one of the most challenging problems in molecular biology. Despite many years’ efforts, the progress in protein or RNA structure refinement has been slow because the global minimum given by the energy scores is not at the experimentally determined “native” structure. Here, we propose a fully knowledge-based energy function that captures the full orientation dependence of base–base, base–oxygen and oxygen–oxygen interactions with the RNA backbone modelled by rotameric states and internal energies. A total of 4000 quantum-mechanical calculations were performed to reweight base–base statistical potentials for minimizing possible effects of indirect interactions. The resulting BRiQ knowledge-based potential, equipped with a nucleobase-centric sampling algorithm, provides a robust improvement in refining near-native RNA models generated by a wide variety of modelling techniques.

How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation

Artificial water splitting is a promising technology that allows the storage of renewable energy in the form of energy-rich compounds. This mini-review showcases how theoretical studies contribute to the under-standing of existing water oxidation catalysts (WOCs) as well as inspiring the development of novel WOCs. In order to understand the chemical complexity of transition metal complexes and their interaction with the solvent environment, the use of sophisticated simulation protocols is necessary. As an illustration, a family of ruthe- nium-based WOCs is presented which were investigated employing a wide range of forefront computational methods with emphasis on ab initiomolecular dynamic based approaches. In those studies a base assisted oxygen–oxygen bond formation was identified as the energetically most favourable reaction mechanism. By examining the role of local environmental effects at ambient temperature and the effect of modifications in the ligand framework, a comprehensible picture of the WOCs can be given, where the latter can serve as a guideline for further experimental and computational studies. In this mini-review, we provide a description of the methods, and the findings of our previous computational studies in compacted form, aimed at scientists with a theoretical as well as experimental background.

Crystal Structure of 1-(2,4,6-Trichlorobenzoyloxy) Benzotriazole (TCB-OBt): Observation of uncommon intermolecular oxygen-oxygen interaction and synthetic application in amidation

Herein, we investigated the supramolecular assembly of a Modified Yamaguchi Reagent TCB-OBt. Interestingly, each molecule is interconnected through novel chalcogen-chalcogen (O…O) interaction, - stacking, and aromatic C-H…O interaction. Hirshfeld surface...