First-principles study on the structure,elastic and electronic properties of hexagonal HfPtAl under pressure

We have investigated the structure, elastic and electronic properties in hexagonal HfPtAl by a first-principles ultrasoft pseudopotential of the plane wave within the density functional theory (DFT) plus the generalized gradient approximation (GGA) in the scheme of Perdew–Burke–Ernzerhof (PBE). All properties are calculated as a function of external pressure. The results of structural parameters have a good agreement with reported experiments and can predict the properties under pressure well. The hexagonal HfPtAl is mechanically stable and behaves in a ductile manner. The TDOS is occupied by Pt-d, Hf-d and Al-p.     

Pressure-dependent structure,mechanical and thermodynamic properties of tetragonal AsTiZr arsenide: A density functional theory study

Recent discoveries of the novel properties of arsenides prompt us to theoretically predict the tetragonal AsTiZr ternary compound under pressure, in order to exploit new functional materials. The structure, elastic and thermodynamic properties of AsTiZr have been investigated under various pressures, based on density functional theory (DFT). For the sake of consistency, the approach of the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) was used. The calculated structural data at zero pressure are in good agreement with previous report. The dependence of relative changes of lattice parameters (a₀ and c₀) and volume V₀, elastic constants, bulk, shear and Young's modulus, and Debye temperature on pressure has been investigated. The thermodynamic properties like heat capacity C, enthalpy E, free energy F and entropy S with pressure are successfully obtained and discussed.     

用荧光显微示踪方法研究RecA在DNA同源识别过程中的工作机理

RecA是原核生物体内参与DNA同源识别过程的一种关键蛋白,长期以来一直是同源重组相关课题的重要研宄对象.通过荧光显微示踪方法,发现在同源识别过程中RecA与单链DNA形成的核蛋白丝与模板DNA的结合是短时(τ=0.2 s)和短程(l=1.05μm)的,结合后搜寻模板DNA上的同源位点的过程可分为布朗运动和定向运动两种模式.结合时核蛋白丝并不是缠绕在模板DNA上,而是以一种更弱的方式结合在模板DNA外侧进行位点搜寻.如果在该过程中没有找到同源位点,核蛋白丝就会脱离模板DNA,并寻找下一次与模板DNA结合的机会,重复以上过程.     

Picosecond pulse of variable duration by phase matching frequency doubling crystal

Report on a semiconductor saturable absorber mirror (SESAM) passively mode-locked picosecond Nd:YVO₄ laser, with adjustable durations between 8.7 and 70 ps. The pulse duration was adjustable by varying the length of type II phase matching KTiOPO₄ (KTP) crystal. Type II phase matched second harmonic interaction in combination with the anisotropic emission characteristic of Nd:YVO₄ introduced additional bandwidth limiting through birefringent filtering.     

Spin excitations in a K0.84Fe1.99Se2 superconductor as studied by MSssbauer spectroscopy

Mossbauer spectroscopy was used to probe the site-specific information of a K0.84Fe1.99Se2 superconductor. A spin excitation gap, △E≈5.5 meV, is observed by analyzing the temperature dependence of the hyperfine magnetic field （HMF） at the iron site within the spin wave theory. Using the simple model suggested in the literature, the temperature dependence of the HMF is well reproduced, suggesting that, below room temperature, the alkali metal intercalated iron selenide superconductors can be regarded as ferromagnetically coupled spin blocks that interact with each other antiferromagnetically to form the observed checkerboard-like magnetic structure.     

Efficient blue‐green‐emitting poly[(5‐diphenylamino‐1,3‐phenylenevinylene)‐alt‐(2,5‐dihexyloxy‐1,4‐phenylenevinylene)] derivatives: Synthesis and optical properties

New poly(phenylene vinylene) derivatives with a 5‐diphenylamino‐1,3‐phenylene linkage (including polymers 2 , 3 , and 5 ) have been synthesized to improve the charge‐injection properties. These polymers are highly photoluminescent with fluorescent quantum yields as high as 76% in tetrahydrofuran solutions. With effective π‐conjugation interruption at adjacent m‐phenylene units, chromophores of different conjugation lengths can be incorporated into the polymer chain in a controllable manner. In polymer 2 , the structural regularity leads to an isolated, well‐defined emitting chromophore. Isomeric polymer 3 of a random chain sequence, however, allows the effective emitting chromophores to be joined in sequence by sharing a common m‐phenylene linkage (as shown in a molecular fragment). Double‐layer light‐emitting‐diode devices using 2 , 3 , and 5 as emitting layers have turn‐on voltages of about 3.5 V and produce blue‐green emissions with peaks at 493, 492, and 482 nm and external quantum efficiencies up to 1.42, 0.98, and 1.53%, respectively. In comparison with a light‐emitting diode using 2 , a device using 3 shows improved charge injection and displays increased brightness by a factor of ～3 to 1400 cd/m² at an 8‐V bias. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 2307–2315, 2006     

The lifetime of the soliton in the improved Davydov model at the biological temperature 300 K for protein molecules

We study the effects of quantum fluctuations and thermal perturbations on the lifetime of the soliton in the improved Davydov model proposed by us with two-quanta and with an added interaction. By using quantum perturbation theory, we compute the soliton lifetime for a wide ranges of parameter values relevant for protein molecules. The lifetime of the new soliton at the biological temperature 300 K is of the order of 10^-10 second or τ/τ≥ 500 for parameters appropriate to α-helical protein molecules. This shows clearly that the new soliton in the improved model is a viable mechanism for the bio-energy transport in the α-helix region of proteins. Received 7 January 1999 and Received in final form 16 August 2000     

Optimal control of price and production in an assemble-to-order system

We study the optimal control of an assembly system that produces one assembled-to-order final product with multiple made-to-stock components and sells it at variable price. It is shown that a threshold control on component production, product price, and product orders maximizes total discounted profit over an infinite horizon.     

会计数字版权管理描述语言与实现

针对在会计信息发布中引入XBRL GL(exlensible Business Reporting Language for Global Ledger)技术存在会计机密信息向非法用户流出安全风险的问题,本文在引入数字版权机制基础上,提出了一个基于语义的会计数字版权管理描述语言(ADRML).该语言描述了不同的会计信息发布者与使用者之间对会计信息的权利及义务,其解析器实现的Earley算法保证了ADRML能被机器高效并无二义性的解析,ADRML/XBRL体系结构设计在有效利用现有成熟的XBRL技术的同时又为ADRML的嵌入提供了支持,因此本文提出的方法在保障XBRLGL技术为使用者提供方便快捷服务的同时,又能保障企业的商务安全与合法权益的可行性.