厄尔尼诺和南方涛动海气耦合模型中参数估计的变分方法

提出一种基于变分原理估计厄尔尼诺和南方涛动海气耦合模型中未知参数的方法. 首先将所研究的非线性海气耦合动力方程引入到目标泛函中; 接着利用变分方法导出伴随方程和待辨识参数泛函梯度的公式; 然后设计了估计未知参数的算法.数值试验结果表明变分方法是一 种能有效估计海气耦合非线性系统未知参数的方法.     

AunLa(n=1~8)团簇的密度泛函研究简

采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了Aun La(n=1~8)团簇的几何结构.计算并讨论了基态结构稳定性及电子性质.结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合.团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好.     

太赫兹波在一维反铁磁/电介质准周期光子晶体的传输性质

本文利用传递矩阵方法研究了电磁波倾斜入射时,一维反铁磁/电介质准周期光子晶体的透射性质.反铁磁层和电介质层按Fibonacci数列排列构成准周期光子晶体.通过数值模拟发现光子禁带中有透射峰出现, 而且随着准周期光子晶体级数的增加透射峰的数目也在增加.此外,透射峰受电介质层的介电常数、入射角度和电磁波偏振影响明显. 关键词： 反铁磁层 准周期光子晶体 太赫兹波传输性质     

反应显微成像谱仪动量及能量分辨因素分析

在对反应显微成像谱仪的工作原理作简要介绍的基础上,全面分析了各种可能影响动量分辨的因素,并结合反应显微成像谱仪的技术参数分别对反冲离子动量分辨以及电子动量与能量分辨进行了详细计算和讨论,确定了反应显微成像谱仪的动量及能量分辨,并为进一步提高分辨提供了重要依据. 关键词： 动量分辨 能量分辨 反应显微成像谱仪 动量成像原理     

纳米晶复合Pr2Fe14B/α-Fe永磁材料磁性的研究

采用熔体快淬的方法制备Pr₂Fe₁₄B/α-Fe纳米晶复合永磁材料.使用振动样品磁强计(VSM)测量样品的室温磁性能.实验合金成分为(Pr_xFe_94.3-xB_5.7)_0.99Zr₁(其中x＝8.2，8.6，9.0，9.4，9.8，10.2，10.6，11.0，11.4(原子分数，%)).系统地研究了辊速及合金成分对快淬带磁性能的影响，当Pr原子分数由8. 关键词： 纳米复合永磁材料 熔体快淬 2Fe₁₄B/α-Fe')" href="#">Pr₂Fe₁₄B/α-Fe 磁性     

Z箍缩丝阵负载区域的似稳态磁场分布

 将负载区域的电流（丝阵电流、阴极板电流、阳极板电流和回流柱电流）离散成电流线或电流面等电流微元,根据毕奥-萨伐尔定律,计算所有电流微元在指定场点的磁场,再通过叠加给出该点的总磁场。研究结果发现:在丝阵外围区域,仅由丝阵电流所产生的磁场偏离无限长直导线磁场公式的值,但全部电流所产生的总磁场与公式给出的值很接近。同时,研究了不同负载结构参数下的磁场分布,结果表明：增加丝根数有助于减小单根丝表面的局部磁场,改善丝阵外围磁场分布的均匀性。     

DNA-directed formation of peptide bond: a model study toward DNA-programmed peptide ligation

A model study of DNA-directed peptide ligation has been developed by transferring fluorescent reporting group from small molecule thioester to a DNA strand (template DNA) in the presence of a thiol-functionalized DNA strand (auxiliary DNA), mimicking the Native Chemical Ligation (NCL) reaction. This DNA-directed transfer shows dependence on the sequence complementarity of the two DNA strands, with in situ generated 4-thiolphenylmethyl functionalized oligonucleotide as the auxiliary DNA strand, under mild basic condition (pH=8.5), and with tris(2-carboxyethyl) phosphine hydrochloride (TCEP) as a reducing agent. Reactions with different amino acid α-thioesters resulted in varied transfer efficiencies from glycine to α-substituted amino acids. This study has provided the basic foundation to use DNA-programmed chemistry toward the chemical synthesis or unnatural modification of protein molecules.     

Immobilized palladium on surface-modified Fe3O4/SiO2 nanoparticles: as a magnetically separable and stable recyclable high-performance catalyst for Suzuki and Heck cross-coupling reactions

A palladium-based catalyst (Fe₃O₄/SiO₂/HPG–OPPh₂–PNP) supported on chlorodiphenylphosphine-functionalized magnetic nanoparticles was successfully prepared from Fe₃O₄/SiO₂ with sequential attachment of glycerol and chlorodiphenylphosphine, followed by treatment of an ethanolic solution of palladium chloride with hydrazine. The as-prepared catalyst was characterized by ICP-AES, FTIR, XRD, SEM, and TEM. The Fe₃O₄/SiO₂/HPG–OPPh₂–PNP was found as a magnetically separable and highly active catalyst for Suzuki coupling reactions of aryl iodides, bromides, and chlorides as well as Heck reactions of aryl iodides and bromides. Under appropriate conditions, all reactions afforded the desired products in moderate to excellent yields. Moreover, this catalyst can be easily recovered by using a magnetic field and directly reused for at least six cycles without significant loss of its activity.     

Synthesis and antitumour activity of inositol phosphonate analogues

Inositol phosphates regulate important biological functions in intracellular signal transduction events. Phosphonates, because of the stability towards the action of phosphatases, were extensively used to replace phosphates. We herein reported the synthesis of inositol phosphonate analogues using myo-inositol as the starting material, and found that two of phosphonate analogues exhibited relative good cytotoxic activity against non-small cell lung cancer (NSCLC) cell line A549.     

A new electronically deficient atropisomeric diphosphine ligand (S)-CF3O-BiPhep and its application in asymmetric hydrogenation

A new electronically deficient atropisomeric diphosphine ligand (S)-CF₃O-BiPhep was synthesized from 1-bromo-3-(trifluoromethoxy)benzene in high yield. The key steps included oxidative coupling with anhydrous ferric chloride and optical resolution by (+)-DMTA. The ligand afforded high performance for Ir-catalyzed asymmetric hydrogenation of quinolines with ee up to 92% and TON up to 25,000. It was also successfully applied to the Pd-catalyzed asymmetric hydrogenation of simple indoles with ee up to 87% and Rh-catalyzed asymmetric 1,4-addition of phenylboronic acid to 2-cyclohexenone with 97% ee.