脱水KFI沸石中钾离子分布的模拟退火研究

基于四个固定的参量设值：阳离子位能差E_M2-E_M1=25.50 kJ/mol、 E_M3-E_M1=-10.73 kJ/mol和最近邻阳离子对互作用能W₁₂=45.6 kJ/mol、 W₁₄=0.56 kJ/mol以及一个温度依赖的参量E_M4-E<     

基于支持向量机方法的HERG钾离子通道抑制剂分类模型

对human ether-a-gō-gō related genes(HERG)钾离子通道(钾通道)抑制剂,计算了表征分子组成、电荷分布、拓扑、几何结构及物理化学性质等特征的1559个分子描述符.采用Fischer Score(F-Score)排序过滤和Monte Carlo模拟退火法相结合从中筛选与HERG钾通道抑制剂分类相关的分子描述符.采用支持向量机(SVM)方法,分别以IC50=1.0、10.0μmol·L-1为分类标准,建立了三个分类预测模型.对367个训练集分子,用五重交叉验证.得到正、负样本的平均预测精度分别为84.8%-96.6%、80.7%-97.7%,其总的平均预测精度为87.1%-97.2%,优于其它文献报道结果.对97个外部测试集分子,所建三个模型的总样本预测精度在67.0%-90.1%之间,接近或优于其它文献报道结果.     

Annealing effect on the structural and magnetic properties of nickel ferrite thin films

Nickel ferrite is a soft magnetic material with inverse spinel structure. Soft ferrite films are used in microwave devices, integrated planar circuits, etc., because of their high resistivity. In this work, thin films of nickel ferrite were deposited on Si (100) substrate by using pulsed laser deposition (PLD) technique. The thickness of the film was measured by surface profilometer and also by X‐ray reflectivity (XRR). The films were annealed at three different temperatures to observe the effect on the structural and magnetic properties of the film. The films were characterised by X‐ray diffraction (XRD), Raman spectroscopy and vibrating sample magnetometer (VSM) to study the structural and magnetic properties. Copyright © 2010 John Wiley & Sons, Ltd.     

蛋白质空间结构预测的一种优化模型及算法

用理论方法预测蛋白质结构有两个难点,第一是要有一个合理的势函数,第二是要有一个有效的寻优方法找到势函数的全局极小点,本文采用联合残基力场建立了蛋白质空间结构预测模型,然后用我们给出的一种改进模拟退火算法搜索势函数的全局极小点,对脑啡肽的空间结构进行了预测和分析。     

磁控溅射工艺对VOx薄膜结构和性能的影响

以高纯氧和高纯氩为气源,通过改变薄膜的制备工艺,用直流磁控溅射法在玻璃和单晶硅片上制备了VOx 薄膜,并对其进行了退火处理。借助LCR测试仪和X射线衍射仪,对VOx薄膜的电阻温度系数、晶体结构进行了检测。结果表明,当溅射 气压为1.5Pa,功率为100W,时间为1h,氧氩比为0.8∶25时, 经450℃退火后,玻璃基片上制备的薄膜的电阻温度系数(TCR)超过-0.02/℃,其结构和性能最好。同时对比了玻璃和单晶硅基片对VOx 薄膜的生长、性能和结构的影响。当氧氩比为0.8∶25时,单晶硅片上制得的VOx薄膜的质量和性能最好。     

ITO薄膜制备及RTA处理对发光器件特性的影响

采用射频反应磁控溅射生长铟锡氧化物(ITO)薄膜,通过X射线衍射(XRD)、透射光谱、四探针法及原子力显微镜(AFM)研究了生长条件、快速热退火(RTA)温度等对薄膜的晶化、透过率、电导率以及表面形貌的影响.以ITO/NPB/AlQ/Al结构的器件为例,讨论了不同的制备条件下ITO薄膜的表面效应对电致发光(EL)的影响,通过EL光谱表征发现,对ITO退火处理后,器件的相对发光强度明显增加,衰减速度减慢,器件的EL光谱有明显的变化.通过进一步分析认为,这是由于ITO薄膜表面的变化引起功函数的改变,从而引起电场重新分布造成的.     

Polydiacetylene‐Tb3+ Nanosheets of Which Both the Color and the Fluorescence Can Be Reversibly Switched between Two Colors

Polydiacetylenes (PDAs), an organic layered compound, show a series of intriguing properties, such as thermochromism and fluorescence emission in the red‐phase. However, their irreversible color change, and weak and single‐color fluorescence emitted only from the red‐phase PDAs, have limited their applications. Herein, we report double‐reversible PDA‐Tb³⁺ nanosheets of which both the color and the fluorescence can be reversibly switched between two colors. PDA‐Tb³⁺ nanosheets have the nearly defect‐free intercalated structure in which a layer of Tb³⁺ ions was intercalated in between each two PDA bilayers to tether almost all of the carboxyl groups at the end of the side chains of the PDA. When the PDA is in the blue phase, the PDA‐Tb³⁺ nanosheets emit the green fluorescence of Tb³⁺ ions. When the PDA is in the red phase, the Tb³⁺ fluorescence disappears while the intrinsic red fluorescence of PDA is effectively enhanced through the fluorescence resonance energy transfer (FRET) process; the PDA‐Tb³⁺ nanosheets emit stronger red fluorescence compared with the PDA in red phase. Moreover, the tethering of almost all of the carboxyl groups at the end of the side chains of the PDA endows the nanosheets with the double reversibility in both the color and fluorescence transitions.     

The influence of grafted cellulose nanofibers and postextrusion annealing treatment on selected properties of poly(lactic acid) filaments for 3D printing

l ‐lactide monomers were grafted onto cellulose nanofibers (CNFs) via ring‐opening polymerization, forming poly(lactic acid) grafted cellulose nanofibers (PLA‐g‐CNFs). PLA‐g‐CNFs and pristine PLA were then blended in chloroform and dried to prepare a master batch. PLA‐g‐CNFs/PLA composite filaments targeted for 3D printing were produced by compounding the master batch in PLA matrix and melt extrusion. The as‐extruded composite filaments were subsequently thermal annealed in a conventional oven, and their morphological, thermal, and mechanical properties were evaluated. PLA was successfully grafted on the surface of CNFs as demonstrated by elemental analysis, and the concentration of grafted PLA was estimated to be 33 wt %. The grafted PLA were highly crystallized, contributing to the growth of crystalline regions of PLA matrix. The incorporation of PLA‐g‐CNFs improved storage modulus of the composite filaments in both low temperature glassy state and high temperature rubbery state. Postextrusion annealing treatment led to 28 and 63% increases for tensile modulus and strength of the filaments, respectively. Simulated Young's moduli from the Halpin‐Tsai and Krenchel models were found comparable with the experimental values. The formed composite filaments are suitable for use in 3D printing. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017 , 55, 847–855     

A branch and cut algorithm for the location-routing problem with simultaneous pickup and delivery

This paper addresses a location-routing problem with simultaneous pickup and delivery (LRPSPD) which is a general case of the location-routing problem. The LRPSPD is defined as finding locations of the depots and designing vehicle routes in such a way that pickup and delivery demands of each customer must be performed with same vehicle and the overall cost is minimized. We propose an effective branch-and-cut algorithm for solving the LRPSPD. The proposed algorithm implements several valid inequalities adapted from the literature for the problem and a local search based on simulated annealing algorithm to obtain upper bounds. Computational results, for a large number of instances derived from the literature, show that some instances with up to 88 customers and 8 potential depots can be solved in a reasonable computation time.     

The effects of thermal annealing on the electrical characteristics of Au/n–InP/In diode

An Au/n–InP/In diode has been fabricated in the laboratory conditions and the current–voltage (I–V) and capacitance–voltage (C–V) characteristics of the diode have been measured in room temperature. In order to observe the effect of the thermal annealing, this diode has been annealed at temperatures 100 and 200 °C for 3 min in N₂ atmosphere. The characteristic parameters such as leakage current, barrier height and ideality factor of this diode have been calculated from the forward bias I–V and reverse bias C–V characteristics as a function of annealing temperature. Also the rectifying ratio of the diode is evaluated for as-deposited and annealed diode.