On the internally contracted multireference CI method with full contraction

The configuration interaction (CI ) method where the efficiency of the generators of the unitary group is most fully exploited is the internally contracted multireference CI method. In the most recent version of this method the semi-internal configurations were kept uncontracted, which means that the number of configurations can still be quite large. In the present study the necessary formulas are derived for the case where the semi-internal states are also contracted. The highest density matrix that appears in these formulas is of order 5, and the computational treatment of this large matrix is discussed in detail.     

Regiochemical Control and Suppression of Double Bond Isomerization in the Heck Arylation of 1-(Methoxycarbonyl)-2,5-dihydropyrrole

Arylation of 1-(methoxycarbonyl)-2,5-dihydropyrrole under standard Heck reaction conditions produces a mixture of compounds. The olefin undergoes two types of palladium-catalyzed reactions: (a) arylation to provide C-3 arylated derivatives and (b) competing double bond isomerization. Addition of silver carbonate and thallium acetate fully suppressed the isomerization, and good yields of C-3 substituted compounds were achieved after arylation with aryl halides. With regard to aryl triflates as arylating agents, addition of lithium chloride was necessary to promote the Heck reaction. This additive excluded the use of silver and thallium salts, but high regioselectivity and good yields could be obtained by employing tri-2-furylphosphine as ligand. Arylation was rendered both regioselective and enantioselective (58% ee) with 1-naphthyl triflate as substrate utilizing a (R)-BINAP/thallium acetate combination. The C-3 arylated enamides were converted further into the corresponding 3-arylpyrrolidines.     

Flexible active matrix addressed displays manufactured by printing and coating techniques

A flexible electrochromic active matrix addressed display, including 8 × 8 pixels, is demonstrated by using solution processing based on standard printing and coating manufacturing techniques. Each organic electrochromic display (OECD) pixel and its corresponding organic electrochemical transistor (OECT) are located on different sides of the flexible PET substrate. Electronic vias generated through the plastic substrate connects each OECD pixel with one addressing OECT. When comparing this display with actively addressed OECDs with all its components located on the same side, the present approach based on this electronic via substrate provides an enhanced pixel resolution and a relatively more simplified manufacturing process. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012     

Generalized anisotropic scaling theory and the transverse meissner transition

We consider a depinning transition in vortex systems with columnar disorder and tilted applied magnetic fields. From scaling arguments and Monte Carlo simulations, we find that this transverse Meissner transition is governed by a fixed point which is anisotropic in all three directions. This generalization of conventional anisotropic scaling means that the correlation length in different directions diverges with different rates, and we derive exact results for the anisotropy exponents. We make predictions which can be tested in experiments on superconductors with columnar disorder.     

Object characterization with refractometric digital Fourier holography

We demonstrate a digital holographic method in which two different substances in a blend are discerned. The method requires only one set of exposures and one reconstruction in the plane of focus. The phase is unwrapped by Flynn's discontinuity algorithm to produce an image of the variation of the optical distance of the illuminating wave. Objects with indices of refraction that are higher and lower than the mounting liquid are detected as regions in which the phase is increased and decreased, respectively. We also present a method for calculating the volume distribution of substrates in a sample. The method is experimentally demonstrated with crystals of NaCl and KCl.     

钨离子团簇与N2分子的反应性

利用激光蒸发团簇源产生Wn团簇束,团簇束通过一个充有N2气体分 子的低压反应池,利用飞行时间质谱探测反应产物,在类单次碰撞条件下研究了W+10 -W+50和N2分子的反应性,在室温条件下测量了N2分子与W+n团簇反应的 反应几率。团簇尺寸在10～26原子的团簇与N2分子的反应几率与团簇尺寸有很强的相关性 ,对n=16,22,23的团簇具有比较高的反应性。W+n与N2分子的反应性与Wn与N 2分子的反应性显示出相似的规律性。     

The representation of thermodynamic properties at high pressures

It is sometimes advantageous to have an expression for the Gibbs energy, G_m(T,P), from which one can analytically derive an expression for the Heimholtz energy, F_m(T, V_m). Such an expression is suggested for solid substances and it is shown how expressions for other physical properties can be derived from it.     

Quantum critical dynamics simulation of dirty boson systems

Recently, the scaling result z=d for the dynamic critical exponent at the Bose glass to superfluid quantum phase transition has been questioned both on theoretical and numerical grounds. This motivates a careful evaluation of the critical exponents in order to determine the actual value of z. We study a model of quantum bosons at T=0 with disorder in 2D using highly effective worm Monte?Carlo simulations. Our data analysis is based on a finite-size scaling approach to determine the scaling of the quantum correlation time from simulation data for boson world lines. The resulting critical exponents are z=1.8±0.05, ν=1.15±0.03, and η=-0.3±0.1, hence suggesting that z=2 is not satisfied.     

Acoustic characteristics of a heavy duty vehicle cooling module

Studies dedicated to the determination of acoustic characteristics of an automotive cooling package are presented. A shrouded subsonic axial fan is mounted in a wall separating an anechoic- and a reverberation room. This enables a unique separation of the up- and downstream sound fields. Microphone measurements were acquired of the radiated sound as a function of rotational speed, fan type and components included in the cooling module. The aim of the present work is to investigate the effect of a closely mounted radiator upstream of the impeller on the SPL spectral distribution. Upon examination of the SPL spectral shape, features linked specifically to the source and system are revealed. The properties of a reverberant sound field combined with the method of spectral decomposition permit an estimation of the source spectral distribution and the acoustic transfer response, respectively. Additionally, purely intrinsic acoustic properties of the radiator are scrutinized by standardized ISO methods. A new methodology comprising a dipole sound source is adopted to circumvent limitation of transmission loss measurement in the low frequency range. The sound attenuation caused by the radiator alone was found to be negligible.     

Subwavelength terahertz spin-flip laser based on a magnetic point-contact array

We present a theoretical design for a single-mode, truly subwavelength terahertz disk laser based on a nanocomposite gain medium comprising an array of normal-metal/ferromagnetic (FM) point contacts embedded in a thin dielectric layer. Stimulated emission of light occurs due to spin-flip relaxation of spin-polarized electrons injected from the FM side of the contacts. Ultrahigh electrical current densities in the contacts and a dielectric material with a large refractive index, neither condition being achievable in conventional semiconductor media, enables the thresholds of lasing to be overcome for the lowest-order modes of the disk, making single-mode operation possible.