Terahertz normal mode relaxation in pentaerythritol tetranitrate

Normal vibrational modes for a three-dimensional defect-free crystal of the high explosive pentaerythritol tetranitrate were obtained in the framework of classical mechanics using a previously published unreactive potential-energy surface [J. Phys. Chem. B 112, 734 (2008)]. Using these results the vibrational density of states was obtained for the entire vibrational frequency range. Relaxation of selectively excited terahertz-active modes was studied using isochoric-isoergic (NVE) molecular dynamics simulations for energy and density conditions corresponding to room temperature and atmospheric pressure. Dependence of the relaxation time on the initial modal excitation was considered for five excitation energies between 10 and 500 kT and shown to be relatively weak. The terahertz absorption spectrum was constructed directly using linewidths obtained from the relaxation times of the excited modes for the case of 10 kT excitation. The spectrum shows reasonably good agreement with experimental results. Dynamics of redistribution of the excited mode energy among the other normal modes was also studied. The results indicate that, for the four terahertz-active initially excited modes considered, there is a small subset of zero wave vector (k = 0) modes that preferentially absorb the energy on a few-picosecond time scale. The majority of the excitation energy, however, is transferred nonspecifically to the bath modes of the system.     

Catching the first oligomerization event in the catalytic formation of polyaminoboranes: H3B·NMeHBH2·NMeH2 bound to iridium

We report the first insertion step at a metal center for the catalytic dehydropolymerization of H(3)B·NMeH(2) to form the simplest oligomeric species, H(3)B·NMeHBH(2)·NMeH(2), by the addition of 1 equiv of H(3)B·NMeH(2) to [Ir(PCy(3))(2)(H)(2)(η(2)-H(3)B·NMeH(2))][BAr(F)(4)] to give [Ir(PCy(3))(2)(H)(2)(η(2)-H(3)B·NMeHBH(2)·NMeH(2))][BAr(F)(4)]. This reaction is also catalytic for the formation of the free linear diborazane, but this is best obtained by an alternative stoichiometric synthesis.     

内埋炸药下超高韧性水泥基复合材料的抗爆性能

为研究超高韧性水泥基复合材料(ultra-high toughness cementitious composites, UHTCC)在内埋炸药爆炸下的抗爆性能和损伤破坏规律,对不同炸药埋深下的UHTCC和高强混凝土(high-strength concrete, HSC)进行了内埋炸药抗爆实验。得到了两种材料靶体的破坏状态,并利用接触爆炸的实验结果计算出了两种材料的抗爆性能参数。结果表明,在相同条件下,UHTCC抗爆性能优于高强混凝土。为了进一步探究UHTCC的抗压强度、抗拉强度以及拉伸韧性对靶体在内埋炸药下抗爆性能的影响,首先,采用改进的K&C模型对炸药埋深为40 mm的超高韧性水泥基复合材料靶体进行数值模拟,模拟结果与实验结果基本吻合,并根据数值模拟的结果得到了爆炸冲击波沿靶体径向衰减速度大于轴向衰减速度这一规律,验证了数值模型的有效性;然后,通过调整改进K&C模型中与抗压强度、抗拉强度以及拉伸韧性相关的参数,数值预测了不同抗压强度、抗拉强度以及拉伸韧性下UHTCC靶体的破坏状态,发现增强UHTCC的韧性可以有效防止靶体发生整体性破坏,增大UHTCC的抗拉强度可以减小靶体迎爆面的开坑直径,增大UHTCC的抗压强度对减小开坑直径效果不明显。     

Klee sets and Chebyshev centers for the right Bregman distance

We systematically investigate the farthest distance function, farthest points, Klee sets, and Chebyshev centers, with respect to Bregman distances induced by Legendre functions. These objects are of considerable interest in Information Geometry and Machine Learning; when the Legendre function is specialized to the energy, one obtains classical notions from Approximation Theory and Convex Analysis.The contribution of this paper is twofold. First, we provide an affirmative answer to a recently-posed question on whether or not every Klee set with respect to the right Bregman distance is a singleton. Second, we prove uniqueness of the Chebyshev center and we present a characterization that relates to previous works by Garkavi, by Klee, and by Nielsen and Nock.     

Investigation of structural and electronic properties of β- HgS: Molecular dynamics simulations

The pressure induced phase transition of β-HgS is studied using an ab initio molecular dynamics simulation. The structural phase transformation from the zinc-blende structure to the NaCl-type structure (space group $Fm\overline{3}m$) and from this structure to CsCl-type structure ($Pm\overline{3}m$) with the application of hydrostatic pressure is predicted. Additionally, the electronic properties of HgS and various physical properties such as the lattice constants, the bulk modulus and the pressure derivative of the bulk modulus are revealed. Furthermore, these phase transitions are obtained using the total energy and enthalpy calculations. According to these calculations these transformations are occurring at about 20?GPa and 28?GPa for $F\overline{4}3m$ →$Fm\overline{3}m$ and $Fm\overline{3}m$ →$Pm\overline{3}m$, respectively.     

Whispering gallery mode transformation in a switched micro-cavity with concentric ring geometry

This article presents an analytical approach to the 2D problem in which a circular whispering-gallery mode (WGM) resonator is subject to an abrupt temporal change in refractive index in a circular coaxial region or in a ring region near the rim.     

W *-dynamics of infinite quantum systems

We prove that the dynamics of an infinite quantum system, as formulated in the Schrödinger representation within the framework constructed in an earlier work [1], corresponds to ^*-automorphisms of the W ^*-algebra dual to the space of its physical states.     

Cross sections for charged current ν and\bar v interactions in the energy range 10 to 50 GeV

Charged-current neutrino and antineutrino interaction cross sections have been measured in the energy range 10 to 50 GeV using BEBC filled with a neon-hydrogen mixture. At these energies, σ/E was measured to be (0.73±0.08) 10^?38 cm²/GeV per nucleon for neutrinos and (0.32±0.06) 10^?38 cm²/GeV per nucleon for antineutrinos.     

An assessment of coherent coupling through radiation fields in time varying slab waveguides

This paper presents an analytical methodology for analysing two-dimensional, dielectric slab waveguides where the guiding region is subject to abrupt and arbitrary temporal changes in permittivity. The methodology solves Maxwell’s equations in the frequency domain and recovers the solutions for the guided and radiation fields in the time domain using the Laplace transformation (LT). Explicit separation of the complete field solution into a set of guided modes and a radiation field continuum provides a clearer insight into the transient effects present in time-varying dielectric waveguides. In particular, the method is used to assess and quantify the impact of coherent radiation field coupling for arbitrary time variation of the waveguide permittivity.