Improvement of the relative entropy based protein folding method

The “relative entropy” has been used as a minimization function to predict the tertiary structure of a protein backbone, and good results have been obtained. However, in our previous work, the ensemble average of the contact potential was estimated by an approximate calculation. In order to improve the theoretical integrity of the relative-entropy-based method, a new theoretical calculation method of the ensemble average of the contact potential was presented in this work, which is based on the thermodynamic perturbation theory. Tests of the improved algorithm were performed on twelve small proteins. The root mean square deviations of the predicted versus the native structures from Protein Data Bank range from 0.40 to 0.60 nm. Compared with the previous approximate values, the average prediction accuracy is improved by 0.04 nm. Contributed equally to this work Supported by the National Natural Science Foundation of China (Grant No. 30670497), the Beijing Natural Science Foundation (Grant No. 5072002), and the Specialized Research Foundation for the Doctoral Program of Higher Education (Grant No. 200800050003)     

丁酮分子内价轨道1a″的电子动量谱学研究

用高分辨率电子动量谱仪进行丁酮分子的结合能谱和内价轨道1a″电子动量谱的实验工作，以及用Hartree-Fock和密度泛函理论方法对1a″轨道电子动量谱的理论研究. 得到了各价轨道的电离能值以及理论计算的总能、偶极矩和1a″轨道的二维密度图. 并比较了内价轨道1a″的电子动量谱的实验和理论计算结果，实验结果与理论计算符合较好.     

透射式能见度仪动态范围扩展方法

提出了一种利用光学衰减片与电机组合,扩展透射式能见度仪动态范围的方法。通过改变加载到LED光源的调制信号的幅度,控制LED光源的发射光强;设计测量系统,选择固定透过率的衰减片;设置合理的系统阈值完成数据测量。对测量数据作拟合分析,结果表明:采用透过率为60%的中性密度衰减片,系统动态范围扩展了0.6倍;透过率为12%时,系统动态范围扩展了6.9倍。同时,通过选择不同透过率的中性密度衰减片,可实现系统动态范围的灵活扩展。     

Effects of Carrier Gas on Carbon Incorporation in GaN

GaN epitaxial layers were grown on Si （111） substrates by metal organic chemical vapor deposition. Carbon concentrations in the films grown in different ambients were measured by secondary ion mass spectrometry. The results show that the carbon incorporation is strongly dependent on the H2 flow rate when the NH3 flow rate is small, but insensitive to the H2 flow rate when the NH3 flow rate is sufficient large. We conclude that H2 can inhibit the dissociation of NH3 and result in a less active N source; an insufficiently active N source causes more N vacancies, which enhances carbon incorporation.     

Controlled growth and field emission of vertically aligned AlN nanostructures with different morphologies

The controllable growth of three different morphologies of AlN nanostructures (nanorod, nanotip and nanocrater) arrays are successfully realized by using chemical vapour deposition (CVD) technology. All three nanostructures are of single crystal h-AlN with a growth orientation of [001]. Their growth is attributed to the vapour-liquid-solid (VLS) mechanism. To investigate the factors affecting field emission (FE) properties of AlN nanostructures, we compare their FE behaviours in several aspects. Experimental results show that AlN nanocrater arrays possess the best FE properties, such as a threshold field of 7.2~V/μm and an emission current fluctuation lower than 4%. Moreover, the three AlN nanostructures all have good field emission properties compared with a number of other excellent cathode nanomaterials, which suggests that they are future promising FE nanomaterials.     

Quasiprobability distributions of a new kind of even and odd nonlinear coherent states

Using a numerical computational method, quasiprobability distributions of new kinds of even and odd nonlinear coherent states (EONLCS) are investigated. The results show that the distributions of the new even nonlinear coherent states (NLCS) are distinct from those of the new odd NLCS and imply that the new EONLCS always exhibit some different nonclassical effects. Finally, with the aid of newly introduced intermediate coordinate-momentum representation in quantum optics, the tomograms of the new EONLCS are calculated. This is a new way of obtaining the tomogram function.     

Effects of Nb substitution for Zr on the phases,microstructure and magnetic properties of Co80Zr18−xNbxB2 melt-spun ribbons

The phases, microstructure, and magnetic properties of Co₈₀Zr_18−xNb_xB₂ (x=1, 2, 3, and 4) melt-spun ribbons were investigated. The small substitution of Nb for Zr in the Co–Zr–B melt-spun ribbons resulted in the improvement of magnetic properties, especially the coercivity. The main effect of added Nb on the coercovity of Co–Zr–Nb–B melt-spun ribbons, originated from modification of the grain size of Co₁₁Zr₂ phase. The coercivity of the Co–Zr–Nb–B melt-spun ribbons depends on the annealing temperature. The optimal magnetic properties of H_c=5.1 kOe, and (BH)_max=3.4 MGOe were obtained in the Co₈₀Zr₁₅Nb₃B₂ melt-spun ribbons annealed at 600 °C for 3 min.     

Structural characterization of β-V2O5 films prepared by DC reactive magnetron sputtering

β-V₂O₅ films were successfully prepared on silicon substrates by direct current (DC) reactive magnetron sputtering. X-ray diffraction (XRD), Raman spectra and field emission scan electron spectroscopy (SEM) were used to characterize the samples. Results revealed that the deposition temperature significantly influenced on the crystal structure of V₂O₅ films in the growth process. When the deposition temperature was below 500 °C, the sputtered film exhibited the α-V₂O₅ structure. However, β-V₂O₅ film was successfully obtained at 550 °C. High deposition temperature might provide V and O ions high mobility and energy in the reactive sputtering process, which induced the metastable β-V₂O₅ phase formed. The thermal stability of β-V₂O₅ film was studied by micro-Raman spectroscopy. The structure of sputtered β-V₂O₅ film was unstable under high temperature conditions (beyond 500 °C).     

Stress induced preferred orientation and phase transition for ternary WCxNy thin films

We deposit ternary WC_xN_y thin films on Si (1 0 0) substrates at 500 °C using direct current (DC) reactive magnetron sputtering in a mixture of CH₄/N₂/Ar discharge, and explore the effects of substrate bias (V_b) on the intrinsic stress, preferred orientation and phase transition for the obtained films by virtue of X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and selective area electron diffraction (SAED). We find that with increasing the absolute value of V_b up to 200 V the carbon (x) and nitrogen (y) atom concentrations of WC_xN_y films keep almost constant with the values of 0.75 and 0.25, respectively. The XPS and SAED results, combined with the density-functional theory (DFT) calculations on the electronic structure of WC_0.75N_0.25, show our obtained WC_xN_y films are single-phase of carbonitrides. Furthermore, we find that the compressive stress sharply increases with increasing the absolute value of V_b, which leads to a pronounced change in the preferred orientation and phase structure for the film, in which a phase transition from cubic β-WC_xN_y to hexagonal α-WC_xN_y occurs as V_b is in the range of −40 to −120 V. In order to reveal the relationship between the stress and phase transition as well as preferred orientation, the DFT calculations are used to obtain the elastic constants for β-WC_xN_y and α-WC_xN_y. The calculated results show that the preferred orientation is dependent on the competition between strain energy and surface energy, and the phase transition can be attributed to a decrease in the strain energy.