Absence of magnetic order in dichloro [1,2-bis(diphenylphosphino)ethane] nickel~(2+) single crystal

Dichloro [1,2-bis(diphenylphosphino) ethane] nickel~(2+)(Ni Cl_2(dppe)) is an organic compound containing C_(26)H_(24)P_2(dppe) molecules and Cl-, Ni~(2+)ions. The large-size Ni Cl_2(dppe) single crystals with longest dimension of4 mm were grown by the method of slow evaporation of organic solution. Single crystal x-ray diffraction spectrum indicates that the single crystal is of high quality. Magnetization results of the Ni Cl_2(dppe) single crystals show an anisotropic paramagnetism behavior and diamagnetic background, which come from Ni~(2+) ions and benzene ring, respectively. However, according to the specific heat results with temperature down to 0.1 K and magnetic field up to 14 T, no expected field-induced quantum phase transition was observed in Ni Cl_2(dppe) single crystals.     

极强激光场驱动超亮伽马辐射和正负电子对产生的研究进展

高功率超短超强激光脉冲的诞生开启了相对论非线性光学、高强场物理、新型激光聚变、实验室天体物理等前沿领域.近年来,随着数拍瓦级乃至更高峰值功率激光装置的建成,超强激光与等离子体相互作用进入到一个全新的高强场范畴.这种极强激光场与等离子体相互作用蕴含着丰富的物理过程,除了经典的波与粒子作用、相对论效应、有质动力效应等非线性物理过程外,量子电动力学(QED)效应变得格外重要,例如辐射阻尼效应、正负电子对产生、强伽马射线辐射、QED级联、真空极化等.本文主要介绍我们近年来在极端强激光场与等离子体相互作用中激发的QED效应以及伴随的超亮强伽马射线辐射和稠密正负电子对产生等方面的研究进展.     

Synthesis,structure, and character of two rare earth carboxylic acid complexes

Two rare earth carboxylic acid complexes, [Sm(MeBA)₃(2,2′-bipy)]₂·2(2,2′-bipy) (MeBA = 3-methylbenzoic acid; 2,2′-bipy = 2,2′-bipyridine) (1) and [Pr(MeBA)₃(H₂O)₂]_n?n(4,4′-bipy) (4,4′-bipy = 4,4′-bipyridine) (2), have been synthesized under hydrothermal conditions and structurally determined by single-crystal X-ray diffraction. Compound 1 is a dimer and further assembles into an infinite chain, two-dimensional net and three-dimensional supramolecular structure via weak π–π and C–H···π interactions. Some 2,2′-bipy coordinates with Sm and some exist by non-covalent C–H···π interactions. Compound 2 is a 1D infinite chain structure, with adjacent 1D chains connected into a 2D layer structure by O–H···N hydrogen bonds. The two complexes were characterized by elemental analyses, IR, photoluminescence, and TGA. In order to illustrate subtle structural characteristics of intermolecular interactions and magnetic sensitivity of the complex, 2D-IR correlation spectra (2D-IR COS) under magnetic perturbation for 1 were performed.     

Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

The interactions of rare gas atoms (Rg = Ar, Kr, and Xe) with small neutral and cationic silver clusters have been investigated by density functional methods and the effect of these weak interactions on the resonance Raman spectra of the complexes has been evaluated. The resonance Raman technique that depends on the properties of ground and excited state, seems deeply sensitive to the weak rare gas–metal cluster interactions, and the use of inert gases has been proven to be an excellent approach to recognize the ability of this technique to detect extremely weak interactions. In this work, for , and complexes the IR, normal and resonance Raman spectra have been calculated and the effect of rare gas–cluster stretching vibration ( ) on the pattern and the relative intensities of different spectra have been investigated. The resonance Raman spectra for the weakly interacted complexes (with the interaction energies less than ?2.0 kcal/mol) exhibit the vibration with the detectable intensity that its intensity increases by going from Ag₆–Ar to Ag₆–Xe complex. Moreover, the resonance Raman spectra (based on the excited state gradient approximation) for high intensity nearly degenerate excited states, proved the effect of accumulation of the excited state charge density on the relative intensity of vibration.     

Forced proximity of nitroxide groups in pincer compounds with a xanthene spacer

We designed bisnitroxide compounds where the radical sites are located close to each other in a molecule. Two new pincer-type bisnitroxide compounds have been synthesized, involving xanthene-4,5-diyl as a spacer and tert-butyl phenyl nitroxides as arms. From the X-ray crystal structure analysis, the shortest intramolecular interatomic N?O and O?O distances respectively are 5.074(6) and 5.258(6) Å for the m,m′-derivative and 3.624(3) and 3.771(3) Å for the p,p′-derivative. The N?O distance in the latter satisfies the empirical criterion for possible dimerization/degradation reaction accompanied by dia-/paramagnetic transition. However, the magnetic study clarified paramagnetic behavior in all the temperature range. According to a singlet-triplet model, antiferromagnetic couplings were characterized with 2J/k_B = ?7.71(2) and ?8.83(4) K for the m,m′ and p,p′-derivatives, respectively. The present result suggests that a more flexible spacer is required for realization of possible dia-/paramagnetic transition.     

Three‐body expansion of the fragment molecular orbital method combined with density‐functional tight‐binding

The three‐body fragment molecular orbital (FMO3) method is formulated for density‐functional tight‐binding (DFTB). The energy, analytic gradient, and Hessian are derived in the gas phase, and the energy and analytic gradient are also derived for polarizable continuum model. The accuracy of FMO3‐DFTB is evaluated for five proteins, sodium cation in explicit solvent, and three isomers of polyalanine. It is shown that FMO3‐DFTB is considerably more accurate than FMO2‐DFTB. Molecular dynamics simulations for sodium cation in water are performed for 100 ps, yielding radial distribution functions and coordination numbers. © 2017 Wiley Periodicals, Inc.     

载体效应对Ru催化剂F-T反应性能的影响

采用浸渍法将Ru负载于SiO₂、Al₂O₃和Beta分子筛制备了不同载体的Ru基F-T合成催化剂。通过N₂-物理吸附、XRD、NH₃-TPD、H₂-TPR、H₂-TPD、XPS和CO-DRIFTS等表征方法对不同催化剂的织构、物相、酸性、还原性质、吸附性能和电子状态信息进行了考察,并对不同载体催化剂的F-T反应性能及产物分布进行了研究。结果表明,不同载体Ru基催化剂在金属分散度、还原性质、对氢气吸附性能和电子状态等方面均存在较大差异。其中,酸性较弱的Ru/SiO₂催化剂具有较弱的金属载体相互作用、较小的颗粒粒径和较高的电子密度,同时该催化剂的Ru金属平台位点较多,导致其在F-T反应过程中表现较好的反应稳定性,其产物以重质烃为主,CH₄和轻质烃选择性较低。     

The wave attenuation on the mud bed

In the paper the wave attenuation in a two layer fluid system is studied. The fluid in the top layer is ideal and that in the lower layer is the Voigt model of the viscoelastic medium. A dispersion relation is derived and the rate of the wave decay is computed. The approximate explicit expressions of the decay rate for different water depth are given, where the viscoelasticity is either very large or very small. Compared with the numerical results, our results are very accurate, which can be used by an engineer. The project supported by the National Natural Science Foundation of China and by the Lianyungang Port Office, China     

Studies of Store-Induced Limit-Cycle Oscillations Using a Model with Full System Nonlinearities

The authors investigate limit-cycle oscillations of a wing/store configuration. Unlike typical aeroelastic studies that are based upon a linearized form of the governing equations, herein full system nonlinearities are retained, and include transonic flow effects, coupled responses from the structure, and store-related kinematics and dynamics. Unsteady aerodynamic loads are modeled with the equations from transonic small disturbance theory. The structural dynamics for the cantilevered wing are modeled by the nonlinear equations of motion for a beam. The effects of general store-placement are modeled by the nonlinear equations of motion related to the position-induced nonlinear kinematics. Chordwise deformations of the wing surface, as well as pylon and store flexibility, are assumed negligible. Nonlinear responses are studied by examining bifurcation and related response characteristics using direct simulation. Particular attention is given to cases for which large-time, time-dependent behavior is dependent on initial conditions, as observed for some configurations in flight test. Comparisons of results in which selective nonlinearities are excluded indicate that the accurate prediction of nonlinear responses such as limit cycle oscillations (LCOs) may depend upon consideration of all nonlinearities related to the full system.