Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

Theoretical methods involving molecular dynamics (MD) simulation and density functional theory were performed to investigate the different molecular ratios, mechanical Properties, structure, trigger bond, and intermolecular interaction of hexaazaisowurtzitane (CL‐20)/nitroguanidine (NQ) cocrystal explosive. Results of MD simulation show that CL‐20 and NQ packed in ratios of 1:1 present the larger binding energy and better mechanical properties than any other molecular ratios, which indicates 1:1 cocrystal can form the stable crystal structure. Shorter length and larger dissociation energy of trigger bond in composite structure than in isolated CL‐20 component suggests that the cocrystal may exhibit less sensitive than CL‐20. Analyses of atoms in molecules, reduced density gradient, and natural bond orbital confirm that intermolecular interactions are mainly derived from a series of weak hydrogen bond and strong vdW forces, involving of NH···O, CH···O, CH···N, O···N, and O···O. Additionally, composite structures of 2 and 3 bringing us more attractive performance will act as a key role in constructing of CL‐20/NQ cocrystal explosive. © 2015 Wiley Periodicals, Inc.     

Prospective study on observations of γ-ray sources in the Galaxy using the HADAR experiment

The High Altitude Detection of Astronomical Radiation (HADAR) experiment is a refracting terrestrial telescope array based on the atmospheric Cherenkov imaging technique. It focuses the Cherenkov light emitted by extensive air showers through a large aperture water-lens system for observing very-high-energy γ-rays and cosmic rays. With the advantages of a large field-of-view (FOV) and low energy threshold, the HADAR experiment operates in a large-scale sky scanning mode to observe galactic sources. This study presents the prospects of using the HADAR experiment for the sky survey of TeV γ-ray sources from TeVCat and provids a one-year survey of statistical significance. Results from the simulation show that a total of 23 galactic point sources, including five supernova remnant sources and superbubbles, four pulsar wind nebula sources, and 14 unidentified sources, were detected in the HADAR FOV with a significance greater than 5 standard deviations (σ). The statistical significance for the Crab Nebula during one year of operation reached 346.0 σ and the one-year integral sensitivity of HADAR above 1 TeV was ~1.3%–2.4% of the flux from the Crab Nebula.     

基于面阵CCD的瞬态光谱检测方法研究

针对瞬态光谱检测中对CCD线扫描速度要求高的特点,提出一种基于面阵CCD的瞬态光谱检测方法。该方法通过改变面阵CCD的电荷转移方式,以实现基于面阵CCD的高速线扫描。为了探究此方法的可行性,初步通过改变线阵CCD的电荷转移方式,建立了基于线阵CCD的单点超快探测系统。在发光二极管(light emitting diode,LED)光脉冲探测实验中,系统分别工作在单点超快探测模式和正常模式下。测试结果表明,基于线阵CCD的单点超快探测方法是可行的,单点探测速率可达20MHz。从而在理论上证明,通过改变CCD电荷转移方式以实现基于面阵CCD的瞬态光谱检测也是切实可行的。     

分离扇回旋加速器的等时场在线优化

针对兰州重离子加速器冷却储存环（HIRFL-CSR）的分离扇回旋加速器（SSC）的等时场优化问题,依托HIRFL-CSR的主数据库系统Oracle,设计了系统控制界面,该界面不仅能够读取和给定电源电流值,而且能够实时更新束流相位信息。根据束流相位的实时数据,利用Kb-Kr方法以及Lagrange插值算法建立的等时场,实现了对SSC束流等时场的在线优化。优化后的等时场可以有效控制束流相位的漂移,提高束流品质。     

A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Ar-H2S complex

We report a reliable three-dimensional ab initio intermolecular potential energy surface for the Ar-H(2)S complex with H(2)S monomer fixed at its experimental average structure. The potential energies were evaluated using the supermolecular approach at the coupled-cluster level with a large basis set including bond functions. The full counterpoise procedure was used to correct the basis set superposition error. The potential has a planar T-shaped global minimum with a well depth of 177.48 cm(-1) at the intermolecular distance of 3.72 ?. An additional planar local minimum is also found and is separated from the global minimum with an energy barrier with a height of 47.46 cm(-1). The combined radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm were employed to calculate the rovibrational energy levels for three isotopic species of Ar-H(2)S complexes (Ar-H(2)(32)S, Ar-H(2)(33)S, and Ar-H(2)(34)S). The rotational transition frequencies and structural parameters for the three isotopomers were also determined for the ground and the first excited states, which are all in good agreement with the available experimental values.     

A 9 × 9 matrix representation of Temperley-Lieb algebra and corresponding entanglement

We present the matrix U.The 9×9 U matrix is a representation of specialized Temperley-Lieb algebra.Based on which,a unitary R matrix is generated via the Yang-Baxterization approach.The 9×9 R matrix,a solution of the Yang-Baxter equation,is universal for quantum entanglement.     

Two exact solutions of the DPL non-Fourier heat conduction equation with special conditions

This paper presents two exact explicit solutions for the three dimensional dual-phase lag （DLP） heat conduction equation, during the derivation of which the method of trial and error and the authors＇ previous experiences are utilized. To the authors＇ knowledge, most solutions of 2D or 3D DPL models available in the literature are obtained by numerical methods, and there are few exact solutions up to now. The exact solutions in this paper can be used as benchmarks to validate numerical solutions and to develop numerical schemes, grid generation methods and so forth. In addition, they are of theoretical significance since they correspond to physically possible situations. The main goal of this paper is to obtain some possible exact explicit solutions of the dual-phase lag heat conduction equation as the benchmark solutions for computational heat transfer, rather than specific solutions for some given initial and boundary conditions. Therefore, the initial and boundary conditions are indeterminate before derivation and can be deduced from the solutions afterwards. Actually, all solutions given in this paper can be easily proven by substituting them into the governing equation.     

Cloning of Promoter of Chinese Bean GRP 1.8 Gene and Characterization of Its Function in Transgenic Tobacco Plants

IntroductionVascular cells that are determined to becometracheary elements undergo a very distinct celldifferentiation.In contrast to many other types ofplant cells that can dedifferentiate and evenultimately form a new plant,cells determined tobecome tracheary elements are programmed to die.Glycine- rich proteins belong to a class ofstructural cell wall proteinsthatcontain about60 %glycine on the molar basis. Glycine- rich proteinsare localized in cell walls of bean[1] .Glycine- richprotein1…     

Expression of a Hybrid Human Superoxide Dismutase with a High Affinity for Heparin

IntroductionCopper,zinc- superoxide dismutases(SODs;EC.1.15 .1.1) are essential plasmic enzymes which cat-alyze the dismutation of highly reactive superoxideradical anions to hydrogen peroxide and oxygen so thatthe generation and clearance of oxygen free radicalsare regulated[1— 3 ] . The studies show that oxygen freeradicals play important roles in aging and the regula-tion of nitrogen monoxide[4,5] .The failure of the prop-er regulation will lead to inflammation,ischemicreperfusion injury…     

Kinetics of 2‐Propanol Dehydration over Montmorillonite Clays and Pillared Montmorillonites

Metal ion exchanged montmorillonites (AlM & CrM) and metal oxide pillared montmorillonite (AlPM & CrPM) were prepared and characterized with XRD, FT‐IR, nitrogen adsorption and TPD of ammonia. The pillaring process results in a remarkable increase of interlayer distance, surface area and acid amount of the catalyst. However, increasing the calcined temperature causes reverse effects for the CrPM catalyst. The acid amount decreases in the order of CrPM200 < CrPM300 < AlPM500 < CrM < CrPM400 ≥ CrPM500 ≥ AlM. In the dehydration of 2‐propanol to propene, the reaction follows first order kinetics and the apparent rate constant is related to the catalyst acid amount. Compensation effect occurs in this reaction over the series of catalysts.