Calculus rules of the generalized contingent derivative and applications to set-valued optimization

Positivity - In the paper, we develop sum and chain rules of the generalized contingent derivative for set-valued mappings. Then, their applications to sensitivity analysis and optimality...     

Ab initio simulations of liquid electrolytes for energy conversion and storage

Understanding physicochemical properties of liquid electrolytes is essential for predicting and optimizing device performance for a wide variety of emerging energy technologies, including photoelectrochemical water splitting, supercapacitors, and batteries. In this work, we review recent progress and open challenges in predicting structural, dynamical, and electronic properties of the liquids using first-principles approaches. We briefly summarize the basic concepts of first-principles molecular dynamics (FPMD), and we discuss how FPMD methods have enriched our understanding of a number of liquids, including aqueous solutions, organic electrolytes and ionic liquids. We also discuss technical challenges in extending FPMD simulations to the study of liquid electrolytes in more complex environments, including the interface between electrolytes and electrodes, which is a key component in many energy storage and conversion systems.     

原子系综中光学腔增强的Duan-Lukin-Cirac-Zoller写过程激发实验

原子系综中的Duan-Lukin-Cirac-Zoller(DLCZ)过程是产生光与原子(量子界面)量子关联和纠缠的重要手段.当一束写光与原子发生作用时,将会产生斯托克斯(Stokes)光子的自发拉曼散射,并同时产生一个自旋波(spin-wave)存储在原子系综中,上述过程即为DLCZ量子记忆产生过程.这一过程被广泛地研究.本文将87Rb原子系综放入驻波腔,并使Stokes光子与光学腔共振,我们观察到有腔且锁定的情况下Stokes光子产生概率比无腔时增大了8.7倍.在此条件下研究了Stokes光子产生概率和写光功率的关系,Stokes光子产生概率随写光功率线性增大.     

Precise measurement and control of the pressure-driven flows for microfluidic systems

The pressure-driven device is designed and the flow rates of the microfluidic systems can be supplied by the pressure-driven flows, which can significantly reduce the flow-rate fluctuations coming from the pump source. For pressure-driven flows, the flow rates of the fluids can be predicted by measuring the pressure drop along a polytetrafluoroethylene (PTFE) tubing. Especially, by varying the geometrical parameters of the PTFE tubing, the predicted flow rates of the fluids are compared with the experimental measurements, and the testing precision of the pressure-driven flows can be obtained. Meanwhile, the dynamic characteristics of the open-loop and closed-loop control pressure-driven device are comparatively studied. Particularly, a proportional and integral (PI) controller is integrated with the closed-loop control pressure-driven device, and the effects of the parameters of the PI controller on the dynamic characteristics of the pressure-driven devices are mainly discussed. Most importantly, by improving the dynamic characteristics of the pressure-driven devices, precise measurement and control of the pressure-driven flows can be achieved for microfluidic systems.     

12-Epi-9-deacetoxyxenicin,new cytotoxic diterpenoid from a Bornean soft coral,Xenia sp.

One new compound, 12-epi-9-deacetoxyxenicin (1) along with a hydroperoxide product, 12-epi-9-deacetoxy-8-hydroperoxyxenicin (2) and two known sesquiterpenoids (3–4) were isolated from a population of Bornean soft coral Xenia sp. The structures of these secondary metabolites were elucidated based on their spectroscopic data. Compounds 1 and 2 showed cytotoxic activity against ATL cell line, S1T. In addition, compound 3 exhibited hyphal inhibition of Lagenidium thermophilum.     

结合VEC和信心水平分析Black-Litterman投资组合模型

在理论上通过推导得出了Black-Litterman模型(B-L模型)最优权重与信心水平的关系式.实证部分开创性地将多元时间序列VEC模型运用到B-L模型的观点收益预测中.结果表明:且通过向量误差修正模型,实证取得了较好的效果.在任意一种做空限制下,随着信心水平在0%~70%水平上升,收益率有连续上升的趋势,并逐渐趋稳;风险有并不明显的下降的趋势.对同一信心水平而言,随做空限制的放宽,收益率有上升趋势.     

Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex

The absence of fluorine from most biomolecules renders it an excellent probe for NMR spectroscopy to monitor inhibitor–protein interactions. However, predicting the binding mode of a fluorinated ligand from a chemical shift (or vice versa) has been challenging due to the high electron density of the fluorine atom. Nonetheless, reliable ¹⁹F chemical-shift predictions to deduce ligand-binding modes hold great potential for in silico drug design. Herein, we present a systematic QM/MM study to predict the ¹⁹F NMR chemical shifts of a covalently bound fluorinated inhibitor to the essential oxidoreductase tryparedoxin (Tpx) from African trypanosomes, the causative agent of African sleeping sickness. We include many protein–inhibitor conformations as well as monomeric and dimeric inhibitor–protein complexes, thus rendering it the largest computational study on chemical shifts of ¹⁹F nuclei in a biological context to date. Our predicted shifts agree well with those obtained experimentally and pave the way for future work in this area.     

Vertical dynamic response of non-uniform motion of high-speed rails

In this paper, a computational study using the moving element method (MEM) is carried out to investigate the dynamic response of a high-speed rail (HSR) traveling at non-uniform speeds. A new and exact formulation for calculating the generalized mass, damping and stiffness matrices of the moving element is proposed. Two wheel–rail contact models are examined. One is linear and the other nonlinear. A parametric study is carried out to understand the effects of various factors on the dynamic amplification factor (DAF) in contact force between the wheel and rail such as the amplitude of acceleration/deceleration of the train, the severity of railhead roughness and the wheel load. Resonance in the vibration response can possibly occur at various stages of the journey of the HSR when the speed of the train matches the resonance speed. As to be expected, the DAF in contact force peaks when resonance occurs. The effects of the severity of railhead roughness and the wheel load on the occurrence of the jumping wheel phenomenon, which occurs when there is a momentary loss of contact between the wheel and track, are investigated.