四维抛物型方程的高精度分支稳定的显式差分格式

对四维抛物型方程构造了一个高精度显格式,格式的稳定性条件为r=Δt/Δx2=△t/Δy2=△t/△z2=Δt/Δw2<1/2,截断误差阶达到O(Δt2 Δx4),通过数值实验,表明本文理论分析的正确性和文中格式较同类格式的优越性.     

Ultra high performance liquid chromatography with ion‐trap TOF‐MS for the fast characterization of flavonoids in Citrus bergamia juice

We have developed a fast ultra HPLC with ion‐trap TOF‐MS method for the analysis of flavonoids in Citrus bergamia juice. With respect to the typical methods for the analysis of these matrices based on conventional HPLC techniques, a tenfold faster separation was attained. The use of a core–shell particle column ensured high resolution within the fast analysis time of only 5 min. Unambiguous determination of flavonoid identity was obtained by the employment of a hybrid ion‐trap TOF mass spectrometer with high mass accuracy (average error 1.69 ppm). The system showed good retention time and peak area repeatability, with maximum RSD% values of 0.36 and 3.86, respectively, as well as good linearity (R² ≥ 0.99). Our results show that ultra HPLC can be a useful tool for ultra fast qualitative/quantitative analysis of flavonoid compounds in citrus fruit juices.     

q value and parent energy optimization using a low-voltage ionization approach increases resolution in linear ion trap mass spectrometry

In this work, the isolation step in the linear ion trap was performed using different “q values” conditions at a low collision-induced dissociation (CID) energy leading to the parent ion resolution improvements, reasonably due to better ion energy distribution. According to the results, we obtained a greater resolution and mass accuracy operating in both traditional electrospray and low voltage ionization near the q value = 0.778 and with a CID energy of 10%. This effect was evaluated with low-molecular-mass compounds (skatole and arginine). The proposed optimization yielded a superior instrument performance without adding technological complexity to mass spectrometry analyses.     

A novel method for the determination of diffusion coefficients in amorphous poly(3-hydroxybutyrate)

A novel approach is proposed for the determination of the diffusion coefficient of certain drugs in amorphous poly(hydroxybutyrate) (PHB), which can be a reliable alternative to the conventional permeation based measurements. The method requires the preparation of PHB films with various concentrations of the drug and if the latter absorbs in the visible wavelength range, its concentration gradient in the polymer film as well as the time dependence of the latter can be analyzed quantitatively by following changes in color. Color can be converted into concentration with the help of adequate calibration and thus the dependence of additive concentration on space (x) and time (t), i.e. the c(x,t) function, can be determined relatively easily. The fitting of the numerical solution of Fick's second law onto the measured values provides directly the targeted diffusion coefficient. The comparison of diffusion coefficients obtained by the proposed approach to values published in the literature proved that the new method provides reliable results and requires reasonable time and effort at the same time.     

注塑制品残余应力的研究进展

由于实际工艺条件往往与理想值存在一定偏差,制品在成形后通常会存在一些难以避免的缺陷,而残余应力正是最为常见的一种。注塑制品的残余应力是在注塑成形过程中,外界约束去除后,仍存在于塑件内部的应力,在后期使用过程中容易引起塑件的翘曲、变形、乃至断裂破损,多数情况下对制品不利。因此,在塑料制品设计时应充分考虑到残余应力的影响。本文较为全面地介绍了注塑制品残余应力的产生、检测、减小残余应力的措施及残余应力的计算机模拟等内容。     

Parameter accuracy analysis of weak-value amplification process in the presence of noise

We theoretically introduce the statistical uncertainty of photon number and phase error to discuss the precision of parameters to be measured based on weak measurements. When the photon counting scheme is used, we discuss the relative accuracy of the system in the presence of phase error by using the orthogonal and nonorthogonal pre-and postselected states, respectively. When using the measurement scheme of pointer shift, we discuss the measurement accuracy in the presence of phase error, pointer resolution, and statistical uncertainty. These results give a guide way to get the smallest relative precision and deepen our understanding about weak measurement.     

FIPSDock: A new molecular docking technique driven by fully informed swarm optimization algorithm

The accurate prediction of protein–ligand binding is of great importance for rational drug design. We present herein a novel docking algorithm called as FIPSDock, which implements a variant of the Fully Informed Particle Swarm (FIPS) optimization method and adopts the newly developed energy function of AutoDock 4.20 suite for solving flexible protein–ligand docking problems. The search ability and docking accuracy of FIPSDock were first evaluated by multiple cognate docking experiments. In a benchmarking test for 77 protein/ligand complex structures derived from GOLD benchmark set, FIPSDock has obtained a successful predicting rate of 93.5% and outperformed a few docking programs including particle swarm optimization (PSO)@AutoDock, SODOCK, AutoDock, DOCK, Glide, GOLD, FlexX, Surflex, and MolDock. More importantly, FIPSDock was evaluated against PSO@AutoDock, SODOCK, and AutoDock 4.20 suite by cross‐docking experiments of 74 protein–ligand complexes among eight protein targets (CDK2, ESR1, F2, MAPK14, MMP8, MMP13, PDE4B, and PDE5A) derived from Sutherland‐crossdock‐set. Remarkably, FIPSDock is superior to PSO@AutoDock, SODOCK, and AutoDock in seven out of eight cross‐docking experiments. The results reveal that FIPS algorithm might be more suitable than the conventional genetic algorithm‐based algorithms in dealing with highly flexible docking problems. © 2012 Wiley Periodicals, Inc.     

钝头机体用FADS-α的求解算法及精度研究

针对钝头机体用嵌入式大气数据传感（flush air data sensing,FADS）系统的4类攻角求解算法及算法的求解精度进行研究.针对典型的15°钝头体外形,在Mach数Ma=2.04,3.02,5.01,攻角α=-5°~30°,侧滑角β=0°的条件下,首先基于势流理论及修正的Newton流理论建立了钝头机体用FADS系统的理论模型,并给出了典型的测压孔配置方案;然后采用经典三点式及改进三点式算法、基于线性理论的五孔探针算法、基于非线性理论的五点拟合算法、基于神经网络建模的方法及基于压力模型的加权最小二乘迭代算法,分别建立了FADS-α的4类求解算法;最后对钝头机体用FADS-α的算法求解精度进行了系统对比及论证.研究结果表明,三点式算法、改进三点式算法与加权最小二乘迭代算法精度相当,都可以比较准确地预测攻角;神经网络算法精度较好,但算法涉及的经验参数较多,且需要大批量数据集的训练及验证;拟合算法优劣明显,基于线性理论的五孔探针算法精度在小攻角时与上述几种算法精度相当,但随攻角增大（大于10°）精度下降显著;而基于非线性理论的拟合算法精度较好,但拟合过程复杂繁琐.对钝头机体用FADS-α的算法精度而言,三点式算法、改进三点式算法及加权最小二乘迭代算法是较好的计算方法.      

摄影测量图像处理的高精度误差补偿法

在高精度的摄影测量中,图像处理精度对整体测量精度起着至关重要的作用,但成像过程中摄像机对特征点图像的离散化采样,会造成图像与原始信号的失真,从而带来图像处理环节的误差。通过对图像处理过程中特征点总能量、能量分布弥散半径和图像处理窗口的特性分析,并以特征点中心位置、提取误差大小和能量密度函数的标准差之间关系为基础,提出一种针对离散化采样的误差补偿法。该方法仅需标定一次补偿参数,适用于所有摄像机和算法,可显著提升原有图像处理精度。实验证明,对于质心法和高斯拟合法,该补偿法可将图像提取精度提高到0.03pixel。