Comparison of Nitrogen Activation on Trinuclear Niobium and Tungsten Sulfide Clusters Nb3Sn and W3Sn (n=0–3): A DFT Study

The reaction of N₂ with trinuclear niobium and tungsten sulfide clusters Nb₃S_n and W₃S_n (n=0–3) was systematically studied by density functional theory calculations with TPSS functional and Def2-TZVP basis sets. Dissociations of N−N bonds on these clusters are all thermodynamically allowed but with different reactivity in kinetics. The reactivity of Nb₃S_n is generally higher than that of W₃S_n. In the favorite reaction pathways, the adsorbed N₂ changes the adsorption sites from one metal atom to the bridge site of two metal atoms, then on the hollow site of three metal atoms, and at that place, the N−N bond dissociates. As the number of ligand S atoms increases, the reactivity of Nb₃S_n decreases because of the hindering effect of S atoms, while W₃S and W₃S₂ have the highest reactivity among four W₃S_n clusters. The Mayer bond order, bond length, vibrational frequency, and electronic charges of the adsorbed N₂ are analyzed along the reaction pathways to show the activation process of the N−N bond in reactions. The charge transfer from the clusters to the N₂ antibonding orbitals plays an essential role in N−N bond activation, which is more significant in Nb₃S_n than in W₃S_n, leading to the higher reactivity of Nb₃S_n. The reaction mechanisms found in this work may provide important theoretical guidance for the further rational design of related catalytic systems for nitrogen reduction reactions (NRR).     

The Total Solubility of the Co-Solubilized PAHs with Similar Structures Indicated by NMR Chemical Shift

The synergism/inhibition level, solubilization sites and the total solubility (S_t) of co-solubilization systems of phenanthrene, anthracene and pyrene in Tween 80 and sodium dodecyl sulfate (SDS) are studied by ¹H-NMR, 2D nuclear overhauser effect spectroscopy (NOESY) and rotating frame overhauser effect spectroscopy (ROESY). In Tween 80, inhibition for phenanthrene, anthracene and pyrene is observed in most binary and ternary systems. However, in SDS, synergism is predominant. After analysis, we find that the different synergism or inhibition situation between Tween 80 and SDS is related to the different types of surfactants used and the resulting different co-solubilization mechanisms. In addition, we also find that three polycyclic aromatic hydrocarbons (PAHs) have similar solubilization sites in both Tween 80 and SDS, which are almost unchanged in co-solubilization systems. Due to the similar solubilization sites, the chemical shift changes of surfactant and PAH protons follow the same pattern in all solubilization systems, and the order of chemical shift changes is consistent with the order of changes in the St of PAHs. In this case, it is feasible to evaluate S_t of PAHs by chemical shift. In both Tween 80 and SDS solutions, the ternary solubilization system has relatively high S_t rankings. Therefore, in practical applications, a good overall solubilization effect can be expected.     

6.1 MW, 10 kHz Side-Pumped Burst-Mode Nd:YAG Laser

We present a compact high-peak-power, high-repetition-rate burst-mode laser from a master-oscillator power amplifier (MOPA) at 1064 nm for laser-based measurement applications. The oscillator is an 808 nm pulsed laser diode side-pumped acousto-optical (A-O) Q-switched Nd:YAG laser at repetition rates ranging from 10–100 kHz, producing a pulse train with a pulse number of 2–25. The maximum output energy of the oscillator is 15.6 mJ at 10 kHz, whereas it is 1.7 mJ at 100 kHz. After twostage amplifiers, a single-pulse energy of 85.2 mJ with a pulse-width of 14.5 ns is achieved at 10 kHz, which produces a peak power of 6.1 MW. At 100 kHz, the total burst energy reaches 220 mJ with a single-pulse energy of 8.8 mJ in the pulse burst laser system.     

Computational studies on two novel energetic nitrogen‐rich compounds based on tetrazolone

Two novel energetic nitrogen‐rich compounds 1,4‐diaminotetrazol‐5‐one ( DATO ) and 1,4‐dinitrotetrazol‐5‐one ( DNTO ) were proposed first and studied by quantum chemistry method with B3LYP/6‐31G* level of theory. The optimized geometry, IR predicted spectrum and thermochemical parameters, frontier molecular orbitals and molecular electrostatic potential were calculated for inspecting the electronic structure, molecular stability and chemical reactivity. The important macroscopic properties including density, enthalpy of formation, detonation parameters and impact sensitivity have been predicted as well. As a result, two designed compounds DATO and DNTO possess positive enthalpy of formation (395.79 and 342.77 kJ/mol), impressive detonation parameters (D = 8.80 km/s, P = 33.69 GPa; D = 8.89 km/s, P = 34.98 GPa) superior to the remarkable explosive RDX, acceptable sensitivities and might be promising candidates of energetic materials. Copyright © 2015 John Wiley & Sons, Ltd.     

Quantum state and process tomography via adaptive measurements

We investigate quantum state tomography(QST) for pure states and quantum process tomography(QPT) for unitary channels via adaptive measurements. For a quantum system with a d-dimensional Hilbert space, we first propose an adaptive protocol where only 2d. 1 measurement outcomes are used to accomplish the QST for all pure states. This idea is then extended to study QPT for unitary channels, where an adaptive unitary process tomography(AUPT) protocol of d2+d.1measurement outcomes is constructed for any unitary channel. We experimentally implement the AUPT protocol in a 2-qubit nuclear magnetic resonance system. We examine the performance of the AUPT protocol when applied to Hadamard gate, T gate(/8 phase gate), and controlled-NOT gate,respectively, as these gates form the universal gate set for quantum information processing purpose. As a comparison, standard QPT is also implemented for each gate. Our experimental results show that the AUPT protocol that reconstructing unitary channels via adaptive measurements significantly reduce the number of experiments required by standard QPT without considerable loss of fidelity.     

Interference of a four-hole aperture for on-chip quantitative two-dimensional differential phase imaging

We present a novel on-chip method for quantitative two-dimensional differential phase imaging. This technique uses four circular holes (600 nm diameter, 1.2 mum spacing) arranged in a 'plus' pattern that are fabricated in a layer of metal above a complementary metal-oxide semiconductor (CMOS) imaging sensor. The interference pattern of the aperture shifts position with respect to the differential phase of the incident light. By imaging the interference pattern with the CMOS sensor, this method measures amplitude and differential phase (1 degrees /microm sensitivity for signal-to-noise ratio >/=16 dB) of the incident light field simultaneously. An application to optical beam profiling is presented; we show the amplitude and differential phase profiles of a Gaussian laser beam and an optical vortex.     

Cationic and temperature-sensitive liposomes loaded with eugenol for the application to silk

Silk has been widely used in the clothing industry due to their soft and smooth features, good biocompatibility, good heat dissipation, warmth and ultraviolet resistance. The application of fragrance to silk can significantly improve the performance of silk. However, there are two key scientific problems that need to be solved: slowing down the release rate of fragrances and increasing the scent lasting time of silk. In this study, cationic and temperature-sensitive liposomes were designed and prepared to encapsulate eugenol. These fragrance-loaded liposomes significantly slowed down the release rate of the fragrance and controlled the release rate of the fragrance in a thermo-sensitive manner. The liposomes adhered to the silk through electrostatic adsorption interaction. The positive charge on the fragrance-loaded liposomes neutralized much negative charge on silk and thereby increasing the adhesion efficiency.