Comparative analysis of the conformational profile of substance P using simulated annealing and molecular dynamics

The present study describes an extensive conformational search of substance P using two different computational methods. On the one hand, the peptide was studied using the iterative simulated annealing, and on the other, molecular dynamics simulations at 300 and 400 K. With the former method, the peptide was studied in vacuo with a dielectric constant of 80, whereas using the latter study the peptide was studied in a box of TIP3P water molecules. Analysis of the results obtained using both methodologies was carried out using an in-house methodology using a cluster analysis method based on information theory. Comparison of the two sampling methodologies and the different environment used in the calculations is also analyzed. Finally, the conformational motifs that are characteristic of substance P in a hydrophilic environment are presented and compared with the experimental results available in the literature.     

退火对聚合物有机发光器件的影响

制作了结构为ITO／MEH—PPV／AI的单层聚合物有机发光器件(PLED),在镀铝电极前后分别对器件进行高于MEH—PPV玻璃化温度的退火处理。结果表明,镀铝电极后的退火处理可使器件的效率提高30％左右,器件的寿命增加40％左右;而镀铝电极前的退火处理对器件影响不大。     

硼/氮原子共掺入金刚石的晶格损伤及其退火过程的计算机模拟

借助于Tersoff势函数和分子动力学模拟技术研究了室温下500eV的能量粒子硼(4个)和氮(8个)共掺入金刚石晶体中所引起的损伤区域内晶体微细观结构的变化特征以及后续加热退火晶体结构的演变特征.结果表明：随着掺入原子数目的增加，受影响的区域范围渐渐增大，12个粒子全部注入金刚石晶体后局部影响区域的半径达0.68nm，损伤区域中心的三配位原子数增加而四配位数原子数量减少.加热退火过程中损伤中心区域的原子发生扩散，部分原子的扩散距离达到4个晶格间距.加热退火使损伤区域中心原子间的平均键长趋于金刚石结构的键长.退火后薄膜中注入的杂质原子向表面扩散引起应力分布产生变化，杂质原子经过一系列的扩散过程能够到达空位的位置，减少薄膜中空位数量，减小晶格畸变程度，原子向表面扩散引起应力产生重新分布，薄膜中应力峰值的峰位向薄膜表面发生移动，局部应力集中程度降低.通过不同退火温度的比较发现低温下退火(800℃)更有利于空位的运动和晶格损伤的恢复从而提高晶格质量. 关键词： 金刚石共掺杂 分子动力学 退火     

退火温度对ZrO2纳米材料中Eu3+离子发光的影响

研究了退火温度对ZrO₂纳米材料中Eu³⁺离子发光性质的影响. 材料的结构、晶粒尺寸和形状以及晶格的排列分别由XRD，TEM表征. 结果表明：用共沉淀法制备的ZrO₂纳米材料具有不随退火温度变化、稳定的四方结构；材料的晶粒尺寸随退火温度的提高而增大；晶格的排列由无序逐渐变为有序；发射光谱表明其主要发射在595 nm和604 nm处；在394 nm的紫外光辐照下得到了不同样品的604 nm荧光发射强度的变化不同. 这种现象与样品中O^2-离子含量和样品表面的表面缺陷有关；另外，电荷迁移带随退火温度的变化而变化.     

模拟退火算法在波束图设计中的应用

摘要本文提出了基于模拟退火算法的波束设计方法。模拟退火算法模拟了固体缓慢退火从而获得最低内能的物理过程，是一种简单而有效的随机性全局优化算法。为证明该设计方法的可行性和有效性，给出了15元平面阵的设计实例以及仿真结果。结果表明，使用该方法设计的波束与常规方法相比，获得了更低的旁瓣级。     

Behaviour of Ti Based on Si （111） Substrate at High Temperature in Oxygen

The behavior of Ti based on Si（lll） in oxygen under high temperatures（700 ℃, 800 ℃ , 900 ℃ , I 000 ℃ and 1 100℃） is reported. X-ray diffraction（XRD） and Fourier transform infrared spectroscopy （FTIR） are used to analyze the structure and composition of the samples annealing at different temperatures in oxygen ambience. It is found that raising temperature is helpful to the formation of both TiSi2 and TiO2 and helpful to the diffusion of Ti to Si substrate.     

低矫顽力GMR磁传感器及其单畴模型的研究

在硅片上制备结构为Ta/NiFeCr/NiFe/CoFe/Cu/CoFe/IrMn/Ta的IrMn顶钉扎自旋阀薄膜,并最终制成了一组基于此自旋阀结构的GMR磁传感器芯片。利用弱磁场下的退火工艺,改变薄膜易磁化轴的方向,当退火温度为150℃、外加磁场为120Oe时,GMR芯片的矫顽力可以降至0.2Oe以下。同时建立了一种自旋阀自由层的单畴模型,用以解释这一退火效应。利用Mat-lab计算GMR芯片的Meff-H曲线,所得到的计算结果与实验结果一致。所以,自旋阀自由层易磁化轴的方向与GMR磁传感器的性能有着密切的关系。     

Additional Y3+ or Al3+ Dopants on the Ferromagnetism of Co Doped Ceria Diluted Magnetic Oxide

Al2O3 and Y2O3 have been respectively chosen for additional dopants to investigate the influence on the ferromagnetism of Co doped CeO2 bulk. Results indicate that ferromagnetism (FM) of Co doped CeO2 decrease with additional Al3+. Accordingly, certain amount of Y3+ can readily be incorporated into the lattice of CeO2 with the decrease of its grain size as well as some pores formation, leading to an enhancement of FM with a positive correlation between magnetization and Y3+ doping content. This experimental result is helpful both in understanding FM origination in diluted magnetic oxide (DMO) as well as to improve the moments of DMO applicable in spintronic devices.     

基于模拟退火算法的对数周期偶极天线相位中心计算

采用模拟退火算法(SA)结合矩量法精确计算对数周期偶极天线(LPDA)的视在相位中心,并对某LPDA的视在相位中心随不同频率的变化特性进行了分析,给出了天线E面和H面半功率波瓣宽度内的相位方向图.良好的计算结果表明,该方法是有效的.     

Comparison of Solid-State Microwave Annealing with Conventional Furnace Annealing of Ion-Implanted SiC

Rapid solid-state microwave annealing was performed for the first time on N⁺-, Al⁺-, and B⁺-implanted SiC, and the results were compared with the conventional furnace annealing. For microwave annealing, temperatures up to 2,000 °C were attained with heating rates exceeding 600 °C/s. An 1,850 °C/35 s microwave anneal yielded a root-mean-square (RMS) surface roughness of 2 nm, which is lower than the 6 nm obtained for 1,500 °C/15 min conventional furnace annealing. For the Al implants, a minimum room-temperature sheet resistance (R _s ) of 7 kΩ/□ was measured upon microwave annealing. For the microwave annealing, Rutherford backscattering (RBS) measurements indicated a better structural quality, and secondary-ion-mass-spectrometry (SIMS) boron implant depth profiles showed reduced boron redistribution compared to the corresponding results of the furnace annealing.