A theoretical study on the structure and hygroscopicity of ammonium dinitramide

Density functional theory (DFT) and the dispersion corrected DFT have been used to investigate the hygroscopicity of ammonium dinitramide (ADN). Calculation results show that the gaseous ADN has a strong hydrogen bond. But the ionic pair structure NH₄ ⁺ · N(NO₂)^? is stabilized upon the addition of water molecules. Natural bond orbital calculations suggest that the intra- and intermolecular orbital interactions LP(O) → σ*(N–H) or LP(O) → σ*(O–H) make the system stabilized as a whole. En energy decomposition analysis reveals that the interactions between ADN and H₂O are dominated by the electrostatic and orbital interactions. The formation reactions become more spontaneous with the increasing number of water molecules but can be weakened by the growing temperature from 200 to 400 K. Moreover, the molecular dynamic method is applied to explore a more realistic cluster model to study the interactions between ADN and H₂O.     

Optical guided-wave study of a homeotropically aligned ferroelectric liquid crystal

Abstract

The excitation of optical modes is used to study the optical tensor configuration in a thin ferroelectric liquid crystal layer, cooled from the initially homeotropically aligned nematic phase. By monitoring the angular dependent reflectivity for plane polarized radiation coupled into the guided modes in the smectic C* layer and subsequently fitting the recorded data to predictions from multilayer optics theory, the optical tensor configuration in the layer is fully evaluated. Iteratively modelling the full tilt/twist profile in the cell, progressively converging the predicted reflectivity to experimental data, gives a complete and very well specified picture of the optical tensor throughout the cell. By studying the cell at various temperatures, the temperature dependence of the tilt of the major axis of the optic tensor (which may be related to the cone angle if the smectic layers are parallel to the cell surface) has been established. The temperature dependent optical dielectric constants have also been obtained.     

In situ self-assembly synthesis of gold nanoparticle arrays on polystyrene microspheres and their surface plasmon resonance

Gold (Au) nanoparticle arrays with tunable morphology and optical characteristics were synthesized by in-situ self-assembly process that occurred on the surface of aniline-modified polystyrene (PS) microspheres. The method can be used to control the growth of both single and aggregated Au nanoparticle arrays on PS microsphere surface. This method could also be adapted for synthesis of other noble metals hybrid materials, which opens exciting opportunities for their practical applications.     

Transition metal-free synthesis of primary amides from aldehydes and hydroxylamine hydrochloride

Primary aromatic amides can be synthesized from aldehydes and hydroxylamine hydrochloride in the presence of Cs₂CO₃. Various aromatic aldehydes (include some heteroaromatic aldehydes) are able to generate the corresponding aromatic amides in moderate to excellent yields.     

C?H Functionalization/Asymmetric Michael Addition Cascade Enabled by Relay Catalysis: Metal Carbenoid Used for C?C Bond Formation

A combination of either ruthenium(II) or rhodium(II) complexes and quinine‐derived squaramide enables 3‐diazooxindoles, indoles, and nitroalkenes to undergo highly efficient asymmetric three‐component reactions, thus affording optically active 3,3′‐bis(indole)s through a consecutive C C bond‐forming sequence, which turned out to be applicable to the facile total synthesis of (−)‐folicanthine.     

Single-crystal structure of two-dimensional organic framework based on donor-acceptor interactions with charge-transfer effect

Two charge-transfer single crystals induced by donor-acceptor interactions were obtained. The presence of different solvent molecules led to 1D(linear) or 2D self-assembly modes. More interestingly, the 2 D organic framework, a layer-by-layer 2D organic framework single crystal, showed a stronger charge-transfer effect than the 1D cocrystal.     

Dynamically maintained spike timing sequences in networks of pulse-coupled oscillators with delays

We demonstrate the widespread occurrence of dynamically maintained spike timing sequences in recurrent networks of pulse-coupled spiking neurons with large time delays. The sequences occur in transient, quasistable phase-locking states. The system spontaneously jumps between these states. This collective dynamics enables the system to generate a large number of distinct precise spike timing sequences. Distributed time delays play a constructive role by enhancing the dominance in parameter space of the dynamics responsible for producing the large variety of spike timing sequences.     

Design,Synthesis, and Structure–Activity Relationship Study of Potent MAPK11 Inhibitors

Huntington’s disease (HD) is a rare single-gene neurodegenerative disease, which can only be treated symptomatically. Currently, there are no approved drugs for HD on the market. Studies have found that MAPK11 can serve as a potential therapeutic target for HD. Regrettably, no MAPK11 small molecule inhibitors have been approved at present. This paper presents three series of compounds that were designed and synthesized based on the structure of skepinone-L, a known MAPK14 inhibitor. Among the synthesized compounds, 13a and 13b, with IC₅₀ values of 6.40 nM and 4.20 nM, respectively, displayed the best inhibitory activities against MAPK11. Furthermore, the structure–activity relationship (SAR) is discussed in detail, which is constructive in optimizing the MAPK11 inhibitors for better activity and effect against HD.     

Theoretical investigation of the crystallographic structure,anisotropic elastic response,and electronic properties of the major borides in Ni-based superalloys

ABSTRACT

In Ni-based superalloys, it is usually found that borides can strengthen the grain boundaries, thereby resulting in an increase in mechanical strength and high-temperature creep properties. Due to their importance and prevalence in Ni-based superalloys, this study employs first-principles methods to investigate the crystallographic structure, anisotropic elastic response, and electronic properties of the major borides, such as M₂B, M₅B₃ and M₃B₂ (M: Cr, Mo, W), respectively, which is necessary for the assessment of complex mechanical responses of Ni-based superalloys. The results demonstrate that the studied borides are all thermodynamically and mechanically stable. Among the M _x B _y binary borides analysed, Cr _x B _y exhibits the largest shear modulus, Young’s modulus, and Vicker hardness values, and these properties increase with the increase of B contents. The studied borides display nearly isotropic elastic properties except for W₅B₃ and W₃B₂. The electronic structure analysis of M _x B _y shows that the strong hybridisation between M-d and B-p orbitals leads to these borides exhibiting higher theoretical hardness, and the overlapping peaks of M-d and B-p orbitals move to a lower energy area with the increase of B contents, which leads to the increase of shear and Young’s moduli of M _x B _y . Furthermore, for M₃B₂ borides, the Cr-B bonds and Cr–Cr bonds are much stronger than the W-B & Mo-B bonds, and W-W & Mo-Mo bonds, respectively, which leads to Cr _x B _y yielding the largest values of elastic moduli.