Calculation of the photoelectron spectra under the scaling transform

By solving time-dependent Schrödinger equation, the dependence of photoelectron energy spectra on the binding energy of targets, wavelength and intensity of laser pulse is exhibited and a scaling law of kinetic energy spectra of both the direct and the rescattered photoelectrons is concluded. The scaling law provides a convenient tool to determine the equivalent photoionization process of various atoms or molecules in various laser fields. The verification of the scaling law by independent methods provides an incontestable support to the validity of the scaling law.     

一种新型交替迭代算法用于农药GC-MS信号快速分析

化学计量学算法为重叠GC-MS信号解析提供了有效手段. 免疫算法(IAs)可根据标准样品的信号(色谱或质谱)对重叠GC-MS信号进行解析并得到重叠信号中各组分的信息. 但是标样信号与实际测量信号之间的差别会造成解析结果出现偏差. 针对标样信号与测量信号不一致的问题, 作者提出了一种交替迭代算法用于重叠GC-MS测量信号的直接解析. 该方法在不提供标样信号的情况下可以解析出组分的质谱和色谱信息. 计算过程中, 采用随机产生的质谱作为初始输入, 利用最小二乘和IA算法交替计算质谱和色谱, 直到满足终止条件. 采用所建立的方法对40种组分的农药混合物进行了分析, 使用快速升温程序在10 min保留时间内得到了全部组分的色谱和质谱信息.     

负载阿霉素的丝蛋白纳米微球

丝蛋白具有良好的生物相容性, 生物可降解性以及无免疫原性. 利用丝蛋白独特的亲疏水多嵌段共聚物结构特征和构象转变机制, 通过乙醇诱导和冷冻相结合的自组装方法制备得到丝蛋白纳米微球后, 再在纳米微球表面包覆阿霉素, 成功获得了负载阿霉素的丝蛋白纳米载药微球. 该载药丝蛋白纳米微球的尺寸为350～400 nm, 具有圆球形态并且分散性能良好; 其载药率为4.6%, 包封率大于90%, 在磷酸缓释溶液中的释放可达7天以上. 此外, 研究发现其缓释行为具有pH响应性, 在pH=5.0的磷酸缓冲溶液中的缓释量明显大于在pH=7.4的缓冲液中. 体外细胞培养结果显示, 纯丝蛋白纳米微球基本没有细胞毒性; 而负载有阿霉素的丝蛋白纳米微球能明显抑制癌细胞(Hela细胞)的增殖, 且24 h和48 h的培养结果表现出与单纯药物相同的药效. 因此, 该负载阿霉素的丝蛋白纳米微球在临床癌症淋巴化疗方面具有潜在的应用价值.     

Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains

A model is proposed to rapidly evaluate the individual hydrogen bonding energies in linear water chains. We regarded the two O--H bonds of a water molecule as two dipoles. The magnitude of the O--H bond dipole mo- ment can be varied due to the other water molecules＇ presence. An analytic potential energy function, which explicitly contains the permanent dipole-dipole interactions, the polarization interactions, the van der Waals interactions and the covalent interactions, was therefore established. The individual hydrogen bonding energies in a series of linear water chains were evaluated via the analytic potential energy function and compared with those obtained from the CP-corrected MP2/aug-cc-pVTZ calculations. The results show that the analytic potential energy function not only can produce the individual hydrogen bonding energies as accurately as the CP-corrected MP2/aug-cc-pVTZ method, but is very efficient as well, demonstrating the model proposed is reasonable and useful. Based on the individual hy- drogen bonding energies obtained, the hydrogen bonding cooperativity in the linear water chains was explored and the natures of the hydrogen bonding in these water chains were discussed.     

Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, . . . , 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n = 4.     

Orientation dependence of structural transition in fcc Al driven under uniaxial compression by atomistic simulations

By molecular dynamics simulations employing an embedded atom method potential,we have investigated structural transformations in single crystal Al caused by uniaxial strain loading along the [001],[011] and [111] directions. We find that the structural transition is strongly dependent on the crystal orientations. The entire structure phase transition only occurs when loading along the [001] direction,and the increased amplitude of temperature for [001] loading is evidently lower than that for other orientations. The morphology evolutions of the structural transition for [011] and [111] loadings are analysed in detail. The results indicate that only 20% of atoms transit to the hcp phase for [011] and [111] loadings,and the appearance of the hcp phase is due to the partial dislocation moving forward on {111} fcc family. For [011] loading,the hcp phase grows to form laminar morphology in four planes,which belong to the {111} fcc family; while for [111] loading,the hcp phase grows into a laminar structure in three planes,which belong to the {111} fcc family except for the (111) plane. In addition,the phase transition is evaluated by using the radial distribution functions.     

Disturbance-observer-based robust synchronization control of uncertain chaotic systems

In this paper, a robust synchronization control scheme is proposed for chaotic systems in the presence of system uncertainties and unknown external disturbances. For the synchronization error system, the compound disturbance which is estimated using the disturbance observer cannot be directly measured. If the gain matrix is properly chosen, the disturbance observer can approximate the unknown compound disturbance well. And then, the constrained robust synchronization control scheme is presented for uncertain chaotic systems based on the output of disturbance observer. In the design of a robust synchronization control scheme, the effect of unknown control input constraint has been explicitly considered to guarantee the synchronization performance. Numerical simulation results are presented to illustrate the effectiveness of the proposed constrained synchronization control scheme for uncertain chaotic systems.     

隔离板对流向振荡圆柱尾流旋涡脱落的抑制

用隔离板对直径为D, 沿流向振荡的圆柱后涡脱落进行抑制. 隔离板放于圆柱尾流中心线上,控制参数包括隔离板长度L/D以及隔离板前缘到柱体振荡中心的距离G/D. 实验的雷诺数范围Re=V_∞D/v=1.01×10⁴～1.69×10⁴,柱体折减振频范围f_eD/V_∞=0～0.03, 柱体振幅固定为A/D=0.2. 风洞烟线显示和热线测量结果表明:当 G/D位于一个有效区域内时,可有效抑制振荡柱体尾流的旋涡脱落. 该有效区的大小随着隔离板板长的增大而增大, 随着Re数和圆柱振荡频率的增大而减小.     

Wind induced deformation and vibration of a Platanus acerifolia leaf

Deformation and vibration of twig-connected single leaf in wind is investigated experimentally.Results showthat the Reynolds number based on wind speed and lengthof leaf blade is a key parameter to the aerodynamic problem.In case the front surface facing the wind and with an increase of Reynolds number,the leaf experiences static deformation,large amplitude and low frequency sway,reconfiguration to delta wing shape,flapping of tips,high frequencyvibration of whole leaf blade,recovery of delta wing shape,and twig-leaf coupling vibration.Abrupt changes from onestate to another occur at critical Reynolds numbers.In casethe back surface facing the wind,the large amplitude andlow frequency sway does not occur,the recovered delta wingshape is replaced by a conic shape,and the critical Reynoldsnumbers of vibrations are higher than the ones corresponding to the case with the front surface facing the wind.Apair of ram-horn vortex is observed behind the delta wingshaped leaf.A single vortex is found downstream of theconic shaped leaf.A lift is induced by the vortex,and thislift helps leaf to adjust position and posture,stabilize bladedistortion and reduce drag and vibration.     

Local Well-posedness and Blow Up Criterion for the Inviscid Boussinesq System in Hölder Spaces

We prove the local in time existence and a blow up criterion of solution in the Hölder spaces for the inviscid Boussinesq system in R^N, N≥ 2, under the assumptions that the initial values θ_0, μ_0∈C^r, with 1< r≠ 2.