The photocatalytic mechanism of BiOI with oxygen vacancy and iodine self-doping

The photocatalytic mechanism of BiOI with an oxygen vacancy and iodine self-doping is investigated by studying their structural, electronic and optical properties. The results of the first-principle calculations indicate that the utilization of the visible light region is broadened, and thus the photocatalytic performance is improved, via introducing an oxygen vacancy or I dopant. Among them, I-Bi doped BiOI shows the best photocatalytic performance, and it is also the preferred one of the three structures due to its better stability. The occurrence of I-Bi or I-I interactions in the original double iodine layer along with the introduction of I dopant leads to a planar localization of the photocatalytic mechanism. Then it is expected that the photo-generated carriers will transfer to the catalyst surface more easily; the photocatalytic activity of BiOI relies on the planar localization to a great degree.     

Computational design and screening of promising energetic materials: Novel azobis(tetrazoles) with ten catenated nitrogen atoms chain

Density functional theory methods were used to study on 2 N10 compounds, 1,1′‐azobis(tetrazole) and 1,1′‐azobis(5‐methyltetrazole). We systematically investigated 10 novel substituted azobis(tetrazoles) with 10 catenated nitrogen atoms and various energetic groups (–CF₃ 1 , –C(NO₂)₃ 3 , –N₃ 5 , –NH₂ 6 , –NHNH₂ 7 , –NHNO₂ 8 , –NO₂ 9 , –OCH₃ 10 , –OH 11 , –ONO₂ 12 ). The optimized geometry, frontier molecular orbitals, electrostatic potential, Infrared and nuclear magnetic resonance spectrum were calculated for inspecting the molecular structure and stability as well as chemical reactivity. The effects of different substituents on the density, enthalpy of formation, heat of explosion, detonation velocity and pressure, and sensitivity of the azobis(tetrazole) derivatives have been investigated. Compound 9 with nitro was found to have remarkable detonation performances (D = 9.61 km/s, P = 42.14 GPa), which are close to the excellent explosive CL‐20. Results show that compounds 1 , 3 , 4 , 7 , 9 , 11, and 12 have high potential to replace RDX. It is surprising that compounds 1 , 3 , 9, and 12 possess better energetic properties than HMX. These novel substituted azobis(tetrazoles) with unique N10 structure may be promising candidates of HEDMs with outstanding performance and acceptable sensitivities.     

Simultaneity on the Rotating Disk

The disk that rotates in an inertial frame in special relativity has long been analysed by assuming a Lorentz contraction of its peripheral elements in that frame, which has produced widely varying views in the literature. We show that this assumption is unnecessary for a disk that corresponds to the simplest form of rotation in special relativity. After constructing such a disk and showing that observers at rest on it do not constitute a true rotating frame, we choose a “master” observer and calculate a set of disk coordinates and spacetime metric pertinent to that observer. We use this formalism to resolve the “circular twin paradox”, then calculate the speed of light sent around the periphery as measured by the master observer, to show that this speed is a function of sent-direction and disk angle traversed. This result is consistent with the Sagnac Effect, but constitutes a finer analysis of that effect, which is normally expressed using an average speed for a full trip of the periphery. We also use the formalism to give a resolution of “Selleri’s paradox”.     

The Present Situation in Quantum Theory and its Merging with General Relativity

We discuss the problems of quantum theory (QT) complicating its merging with general relativity (GR). QT is treated as a general theory of micro-phenomena—a bunch of models. Quantum mechanics (QM) and quantum field theory (QFT) are the most widely known (but, e.g., Bohmian mechanics is also a part of QT). The basic problems of QM and QFT are considered in interrelation. For QM, we stress its nonrelativistic character and the presence of spooky action at a distance. For QFT, we highlight the old problem of infinities. And this is the main point of the paper: it is meaningless to try to unify QFT so heavily suffering of infinities with GR. We also highlight difficulties of the QFT-treatment of entanglement. We compare the QFT and QM based measurement theories by presenting both theoretical and experimental viewpoints. Then we discuss two basic mathematical constraints of both QM and QFT, namely, the use of real (and, hence, complex) numbers and the Hilbert state space. We briefly present non-archimedean and non-hilbertian approaches to QT and their consequences. Finally, we claim that, in spite of the Bell theorem, it is still possible to treat quantum phenomena on the basis of a classical-like causal theory. We present a random field model generating the QM and QFT formalisms. This emergence viewpoint can serve as the basis for unification of novel QT (may be totally different from presently powerful QM and QFT) and GR. (It may happen that the latter would also be revolutionary modified.)     

The boundary is mixed

We show that in Oeckl’s boundary formalism the boundary vectors that do not have a tensor form represent, in a precise sense, statistical states. Therefore the formalism incorporates quantum statistical mechanics naturally. We formulate general-covariant quantum statistical mechanics in this language. We illustrate the formalism by showing how it accounts for the Unruh effect. We observe that the distinction between pure and mixed states weakens in the general covariant context, suggesting that local gravitational processes are naturally statistical without a sharp quantal versus probabilistic distinction.     

Universal Three-Qubit Entanglement Generation Based on Linear Optical Elements and Quantum Non-Demolition Detectors

Recently, entanglement plays an important role in quantum information science. Here we propose an efficient and applicable method which transforms arbitrary three-qubit unknown state to a maximally entangled Greenberger-Horne-Zeilinger state, and the proposed method could be further generalized to multi-qubit case. The proposed setup exploits only linear optical elements and quantum non-demolition detectors using cross-Kerr media. As the quantum non-demolition detection could reveal us the output state of the photons without destroying them. This property may make our proposed setup flexible and can be widely used in current quantum information science and technology.