Sensitivity analysis for a type of statically stable sailcrafts

Two types of sensitivities are proposed for statically stable sailcrafts.One type is the sensitivities of solar-radiation-pressure force with respect to position of the center of mass,and the other type is the sensitivities of solar-radiation-pressure force with respect to attitude.The two types of sensitivities represent how the solar-radiationpressure force changes with the position of mass center and the attitude.Sailcrafts with larger sensitivities undergo larger error of the solar-radiation-pressure force,leading to larger orbit error,as demonstrated by simulation.Then as a case study,detailed formulas are derived to calculate the sensitivities for sailcrafts with four triangular sails.According to these formulas,in order to reduce both types of sensitivities,the angle between opposed sails should not be too large,and the center of mass should be as close to the axis of symmetry of the four sails as possible and as far away from the center of pressure of the sailcraft as possible.     

多重调和Bergman空间上径向Toeplitz算子的交换性

In this paper, we study the commutativity of Toeplitz operators with radial symbols on the pluriharmonic Bergman space. We obtain the necessary and sufficient conditions for the commutativity of bounded Toeplitz operator and Toeplitz operator with radial symbol on the pluriharmonic Bergman space.     

An improved ensemble learning machine for biological activity prediction of tyrosine kinase inhibitors

Boosting is one of the most important strategies in ensemble learning because of its ability to improve the stability and performance of weak learners. It is nonparametric, multivariate, fast and interpretable but is not robust against outliers. To enhance its prediction accuracy as well as immunize it against outliers, a modified version of a boosting algorithm (AdaBoost R2) was developed and called AdaBoost R3. In the sampling step, extremum samples were added to the boosting set. In the robustness step, a modified Huber loss function was applied to overcome the outlier problem. In the output step, a deterministic threshold was used to guarantee that bad predictions do not participate in the final output. The performance of the modified algorithm was investigated with two anticancer data sets of tyrosine kinase inhibitors, and the mechanism of inhibition was studied using the relative weighted variable importance procedure. Investigating the effect of base learner's strength reveals that boosting is only successful using the classification and regression tree method (a weak to moderate learner) and does not have a significant effect using the radial basis functions partial least square method (a strong base learners). Copyright © 2015 John Wiley & Sons, Ltd.     

Oxidation of Ascorbate by Ni(III) Complexes with Tetraaza-macrocyclic Ligands in Neutral Aqueous Solutions. A Pulse-Radiolysis Study

Abstract

The mechanisms and kinetics of oxidation of ascorbate, AH^?, by Ni(III)Lⁱ _aq and by LⁱNi(III) (HPO₄)₂ ^? complexes (L¹ = meso-(5,12)-7,7,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane; L² = 1,8-dimethyl-1,3,6,8,10,13-hexaazacyclotetradecane) in neutral aqueous solutions have been investigated.

The oxidation of ascorbate by the LⁱNi(III) (HPO₄)₂ ^? and Ni(III)L¹ _aq proceeds via two consecutive reactions well separated in time. The products of the first reaction are the A^.? radical anion and the corresponding Ni(II) complex. The oxidations by the LⁱNi(III)(HPO₄)₂ ^? complexes proceed via the outer sphere mechanism, whereas the detailed mechanism of reaction of Ni(III)L¹ _aq cannot be determined. The rate of reaction decreases with the increase in the concentration of phosphate, thus indicating that LⁱNi(III)(HPO₄)(H₂O)⁺ and LⁱNi(III)OH²⁺ are stronger oxidizing agents than LⁱNi(III)(HPO₄)^? ₂.

The oxidation of ascorbate by Ni(III)L² _aq proceeds via three consecutive reactions which are well separated in time. Thus the results clearly point out that this process occurs via the inner sphere mechanism. The first transient observed is tentatively identified as L²(H₂O)Ni(II)(A^.?)²⁺, i.e., an unexpected complex of the ascorbate anion radical. Also in this process the last transient observed is the A^.? anion radical. The stabilization of the ascorbyl radical in a transient complex might be of biological significance.     

Synthesis and Investigation of Tetrahydro-β-carboline Derivatives as Inhibitors of Plant Pathogenic Fungi

A series of tetrahydro-ß-carbolines substituted with an alkyl or acyl side chain was synthesized and screened for its antifungal activity against plant pathogenic fungi (Bipolaris oryzae, Curvularia lunata, Fusarium semitectum, and Fusarium fujikuroi). The structure activity relationship revealed that the substituent at the piperidine nitrogen plays an important role for increasing antifungal activities. In this series, 2-octyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (3g) displayed potent antifungal activities with a minimum inhibitory concentration of 0.1 μg/mL, including good inhibitory activity to the radial growth of fungus at a concentration of 100 μg/mL compared to amphotericin B.     

三线摆实验中摆角偏大产生的误差及修正方法

研究了三线摆实验中摆角偏大(5°θ20°)时对测量转动惯量产生的误差和修正办法。实验发现随着摆角的增大,测得的圆盘转动惯量也会相应偏大,从而导致测量误差增大。文章通过进一步的理论分析解释了这一现象,并对测量结果进行了系统误差修正。     

模拟相变问题的精细积分边界元法

将精细积分边界元法和界面追踪法相结合求解相变问题。因为边界元法只需要将待求解空间域的边界离散,方便连续追踪移动界面位置和重构网格,所以边界元法适合应用于移动边界问题的模拟。首先,利用精细积分边界元法在固相区域和液相区域分别求解相应的瞬态热传导控制方程,从而求得温度场和边界热流密度。然后,根据固-液相变界面上的能量平衡方程,利用热流密度求得相变界面的移动速度,再采用界面追踪法预测移动相变界面的位置变化。最后,给出了几个数值算例,并通过与参考解的对比验证本文方法的准确性。     

Determining the role of the underlying orbital‐dependence of PBE0‐DH and PBE‐QIDH double‐hybrid density functionals

We study the orbital‐dependence of three (parameter‐free) double‐hybrid density functionals, namely the PBE0‐DH, the PBE‐QIDH models, and the SOS1‐PBE‐QIDH spin‐opposite‐scaled variant of the latter. To do it, we feed all their energy terms with different sets of orbitals obtained previously from self‐consistent density functional theory calculations using several exchange‐correlation functionals (e.g., PBE, PBE0, PBEH&H), or directly with HF‐PBE orbitals, to see their effect on selected datasets for atomization and reaction energies, the latter proned to marked self‐interaction errors. We find that the PBE‐QIDH double‐hybrid model shows a great consistency, as the best results are always obtained for the set of orbitals corresponding to its hybrid scheme, which prompts us to recommend this model without any other fitting or reparameterization. © 2017 Wiley Periodicals, Inc.     

Bridge density functional approximation for non-uniform hard core repulsive Yukawa fluid

In this work, a bridge density functional approximation （BDFA） （J. Chem. Phys. 112, 8079 （2000）） for a nonuniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa （HCRY） fluid. It is found that the choice of a bulk bridge functional approximation is crucial for both a uniform HCRY fluid and a non-uniform HCRY fluid. A new bridge functional approximation is proposed, which can accurately predict the radial distribution function of the bulk HCRY fluid. With the new bridge functional approximation and its associated bulk second order direct correlation function as input, the BDFA can be used to well calculate the density profile of the HCRY fluid subjected to the influence of varying external fields, and the theoretical predictions are in good agreement with the corresponding simulation data. The calculated results indicate that the present BDFA captures quantitatively the phenomena such as the coexistence of solid-like high density phase and low density gas phase, and the adsorption properties of the HCRY fluid, which qualitatively differ from those of the fluids combining both hard-core repulsion and an attractive tail.