Stability analysis of a predictor/multi-corrector method for staggered-grid Lagrangian shock hydrodynamics

This article presents the complete von Neumann stability analysis of a predictor/multi-corrector scheme derived from an implicit mid-point time integrator often used in shock hydrodynamics computations in combination with staggered spatial discretizations. It is shown that only even iterates of the method yield stable computations, while the odd iterates are, in the most general case, unconditionally unstable. These findings are confirmed by, and illustrated with, a number of numerical computations. Dispersion error analysis is also presented.     

Fully gated graphs: Recognition and convex operations

A graph is fully gated when every convex set of vertices is gated. Doignon posed the problem of characterizing fully gated graphs and in particular of deciding whether there is an efficient algorithm for their recognition. While the number of convex sets can be exponential, we establish that it suffices to examine only the convex hulls of pairs of vertices. This yields an elementary polynomial time algorithm for the recognition of fully gated graphs; however, it does not appear to lead to a simple structural characterization. In this direction, we establish that fully gated graphs are closed under a set of ‘convex’ operations, including a new operation which duplicates the vertices of a convex set (under some well-defined restrictions). This in turn establishes that every bipartite graph is an isometric subgraph of a fully gated graph, thereby severely limiting the potential for a characterization based on subgraphs. Finally, a large class of fully gated graphs is obtained using the presence of bipartite dominators, which suggests that simple convex operations cannot suffice to produce all fully gated graphs.     

High temporal resolution monitoring of enzyme reaction and inhibition using optically gated vacancy capillary electrophoresis and immobilized enzyme

A novel method for monitoring of enzyme reaction and inhibition with high temporal resolution was developed by using optically gated vacancy capillary electrophoresis (OGVCE) with laser-induced fluorescence (LIF) detection and immobilized enzyme. Trypsin cleavage reaction and inhibition were investigated by the presented OGVCE-LIF assay, using carboxyfluorescein (FAM) end-labeled Angiotensin as the substrate and commercially available immobilized trypsin. The substrate and the product were continuously loaded into the capillary by the electroosmotic flow while the immobilized enzyme remained in the sample vial. Substrate consumption and product formation were monitored simultaneously at 5 s interval during the whole reaction time. The enzymatic reaction rates obtained from the substrate and the product were highly consistent. The enzyme activity and the Michaelis constants of trypsin cleavage reaction, as well as the inhibition constant (for reversible competitive inhibitor) and the inhibition fraction (for irreversible inhibitor), were obtained. It was showed that the reported OGVCE-LIF method can perform fast, accurate, sensitive and reproducible CE enzyme assay with high temporal resolution, thus has great potential in application of the enzyme-substrate systems with fast reaction rate and the fluorescent substrate and products.     

更一般高阶非完整系统的指数调节

研究了一类更具有一般性的强漂移高阶非完整系统的指数调节问题.首先通过指数形式的input-state-scaling不连续变换将原x子系统的指数调节问题转化为变换后z子系统的镇定问题,并有效克服x子系统在控制输入u₀=0时不能控的问题.然后基于"加幂积分器"反推方法设计鲁棒控制器,在新的切换策略下,使闭环系统状态指数收敛到零点.仿真例子验证了所提方法的有效性.     

旋转致密双星后牛顿轨道的引力波研究

本文利用辛算法和功率谱研究旋转致密双星保守的后牛顿哈密顿系统的引力辐射, 讨论了系统的动力学参量、旋转-轨道耦合、旋转-旋转耦合效 应及轨道类型对后牛顿近似引力波形的影响. 数值结果表明有序轨道的引力波随时间呈周期性地变化, 而混沌轨道引力波的变化具有混沌性, 并且轨道的混沌特性可提高引力波的辐射能量, 尤其指出的是旋转参量大小对引力波形的变化发挥至关重要的作用.     

含时Schrödinger方程的高阶辛FDTD算法研究

提出了一种新的算法——高阶辛时域有限差分法(SFDTD(3, 4): symplectic finite-difference time-domain)求解含时薛定谔方程.在时间上采用三阶辛积分格式离散, 空间上采用四阶精度的同位差分格式离散, 建立了求解含时薛定谔方程的高阶离散辛框架;探讨了高阶辛算法的稳定性及数值色散性.通过理论上的分析及数值算例表明:当空间采用高阶同位差分格式时, 辛积分可提高算法的稳定度;SFDTD(3, 4)法和FDTD(2, 4)法较传统的FDTD(2, 2)法数值色散性明显改善.对二维量子阱和谐振子的仿真结果表明: SFDTD(3, 4)法较传统的FDTD(2, 2)法及高阶FDTD(2, 4)法有着更好的计算精度和收敛性, 且SFDTD(3, 4)法能够保持量子系统的能量守恒, 适用于长时间仿真.     

含时Schroedinger方程的高阶辛FDTD算法研究

提出了一种新的算法一高阶辛时域有限差分法（SFDTD（3,4）：symplectic finite—difference time-domain）求解含时薛定谔方程．在时间上采用三阶辛积分格式离散,空间上采用四阶精度的同位差分格式离散,建立了求解含时薛定谔方程的高阶离散辛框架;探讨了高阶辛算法的稳定性及数值色散性．通过理论上的分析及数值算例表明：当空间采用高阶同位差分格式时,辛积分可提高算法的稳定度;SFDTD（3,4）法和FDTD（2,4）法较传统的FDTD（2,2）法数值色散性明显改善．对二维量子阱和谐振子的仿真结果表明：SFDTD（3,4）法较传统的FDTD（2,2）法及高阶FDTD（2,4）法有着更好的计算精度和收敛性,且SFDTD（3,4）法能够保持量子系统的能量守恒,适用于长时间仿真．     

两个三阶最优化力梯度辛积分器的对称组合

利用已存在的三阶最优化力梯度辛格式以对称组合方法获得两个新的四阶力梯度辛积分器.它们在求解摄动Kepler混沌问题的能量精度和一维定态Schrö,dinger方程的能量本征值精度方面比Forest-Ruth四阶非力梯度辛积分器要好得多,甚至还要明显优越于已有的四阶最优化力梯度辛积分器.     

Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats

We investigate the influence of numerical discretization errors on computed averages in a molecular dynamics simulation of TIP4P liquid water at 300 K coupled to different deterministic (Nosé–Hoover and Nosé–Poincaré) and stochastic (Langevin) thermostats. We propose a couple of simple practical approaches to estimating such errors and taking them into account when computing the averages. We show that it is possible to obtain accurate measurements of various system quantities using step sizes of up to 70% of the stability threshold of the integrator, which for the system of TIP4P liquid water at 300 K corresponds to the step size of about 7 fs.