Mixed Quantum Classical Reaction Rates based on the Phase Space Formulation of the Hierarchical Equations of Motion

In a previous work [J. Chem. Phys. 140 , 174105 (2014)], we have shown that a mixed quantum classical (MQC) rate theory can be derived to investigate the quantum tunneling effects in the proton transfer reactions. However, the method is based on the high temperature approximation of the hierarchical equation of motion (HEOM) with the Debye-Drude spectral density, and results in a multi-state Zusman type of equation. We now extend this theory to include quantum effects of the bath degrees of freedom. By writing the full HEOM into a multidimensional partial differential equation in phase space, we can define a new reaction coordinate, and the previous method can be generalized to the full quantum regime. The validity of the new method is demonstrated by using numerical examples, including the spin-Boson model, and the double well model for proton transfer reaction. The new method is found to resolve some key problems of the previous theory based on high temperature approximation, including possible numerical instability in long time simulation and wrong rate constant at low temperatures.     

Restriction of Intramolecular Motion(RIM): Investigating AIE Mechanism from Experimental and Theoretical Studies

Mechanistic studies promote scientific development from phenomena to theories.Aggregation-induced emission(AIE),as an unusual photophysical phenomenon,builds the bridge between molecular science and aggregate mesoscience.With the twenty-year development of AIE,restriction of intramolecular motion(RIM)has been verified as the working mechanism of AIE effect.In this review,these mechanistic works about RIM are summarized from experimental and theoretical perspectives.Thereinto,the experimental studies are introduced from three parts:external rigidification,structural modification and structural characterization.In the theoretical part,calculations on the low-frequency motion of AIEgens have been performed to prove the RIM mechanism.By virtue of the theoretical calculations,some new mechanisms are proposed to supplement the RIM,such as restriction of access to conical intersection,suppression of Kasha transition,restriction of access to dark state,etc.It is foreseeable that the RIM mechanism will unify the photophysical theories for both molecules and aggregates,and inspire more progress in aggregate science.     

Pulsed-field separation of particles in a microfluidic device

We demonstrate the proof-of-principle of a new separation concept for micrometer-sized particles in a structured microfluidic device. Under the action of externally applied, periodic voltage-pulses two different species of like-charged polystyrene beads are observed to simultaneously migrate into opposite directions. Based on a theoretical model of the particle motion in the microdevice that shows good agreement with the experimental measurements, the underlying separation mechanism is identified and explained. Potential biophysical applications, such as cell sorting, are briefly addressed.     

Automatic 3D tracking of cardiac material markers using slice-following and harmonic-phase MRI

A method to track a grid of cardiac material points in three dimensions using slice-following (SF) tagged magnetic resonance imaging (MRI) and harmonic-phase MRI is presented. A three-dimensional grid of material points on the lines of intersections of short-axis (SA) and long-axis (LA) planes is automatically tracked by combining two-dimensional pathlines that are computed on both SA and LA image planes. This process yields the true three-dimensional motion of points originating on the image plane intersections. Experimental data from normal volunteers, each obtained in four short breath-holds using the SF harmonic phase MRI pulse sequence, is presented. A validation of two-dimensional in-plane tracks using this pulse sequence on a moving phantom is also presented.     

基于改进DPSO算法的并行测试任务优化调度研究

并行测试以减少测试时间和降低测试成本的强大优势,已成为当前自动测试系统发展的方向。针对并行自动测试过程中,测试任务调度复杂,难以优化的问题,以PSO算法为基础,通过对问题空间编码的重新定义,并运用交叉、变异算子给出了新的粒子位置的更新公式,提出了一种改进后的DPSO算法。依据并行测试完成时间极限定理,给出了并行测试任务调度的目标函数与约束条件。以某雷达电子装备并行测试系统中三块电路板并行测试为例,对改进的DPSO算法进行了仿真验证,得到了最优调度测试序列。结果表明：与遗传算法相比,改进后的DPSO算法迭代次数更少,寻优性能更好,适用于工程应用。     

多维矢量矩阵变换域的运动矢量估计

为了实现对视频中运动目标的运动矢量估计,建立了多维矢量矩阵变换域运动估计系统,在变换域对运动视频中运动目标形成的多维能量集中平面进行研究。首先,介绍了多维矢量矩阵理论、变换理论以及运动目标在变换域形成能量集中平面的理论推导;然后,采用平面拟合的方法,求取运动矢量的大小;最后,分析对比了几种方法的效果和迭代速度。实验结果表明:多维矢量矩阵变换域的运动平面拟合方法估计的运动矢量精度达到10^-2 pixel,提供了一种变换域运动矢量估计的高精度方法。     

基于联合变换相关的机载航空相机像移测量

为了提高像移测量精度,针对机载航空摆扫相机提出一种坐标变换法和图像相关法相结合的像移测量方法。利用坐标变换法得到初始像移速度,利用图像联合变换相关法对像移速度残差进行补偿。联合图像通过一个面阵CCD获得,该面阵CCD放置在相机焦平面上并与成像线阵TDI CCD平行,其输出的当前图像与参考图像合并构成联合图像进行二维空间联合变换相关运算,得到像移修正矢量。对该矢量分别在相机摆扫方向和载机飞行方向进行分解,从而得到摆扫像移和前向像移的修正量。仿真实验结果表明,在输入图像信噪比为4 dB时,像移测量误差在0.1 pixel以内。     

Dune morphodynamics

The physics of dunes relies on the interaction between a wind flow and an erodible topography. Thus, if strong enough to transport grains, the wind shapes sandy areas into dune fields. These dunes are reminiscent of a wavy sea so that sandy deserts are called sand seas. However, the comparison stops there. Contrary to water waves, dunes propagate only under wind action and when the wind stops, they do not vanish but stand. Consequently, dunes are not only the result of the present winds, but can integrate the wind regimes over long periods. Thus, they exhibit a range of shapes and sizes with superimposed patterns. They are witnesses of past wind regimes and their shape and orientation are used to constraint climatic models on other planetary bodies where they are observed as well (e.g., Mars, Titan and Venus). Here, we discuss the morphodynamics of dunes and endeavor to identify and to explain the physical mechanisms at play in the selection of their shape, size and orientation, whilst focusing on Earth desert sand dunes.     

Phase Transition of [2,2]‐Paracyclophane – An End to an Apparently Endless Story

In this contribution, the solid‐state low‐temperature phase structure of [2,2]‐paracyclophane is unambiguously characterised by single‐crystal X‐ray analysis. Additionally, a heat capacity measurement was undertaken, which proves the existence of a λ‐type phase transition at 45 K, a transition that is connected with the formation of a secondary C_p/T feature at 60 K. The low‐temperature phase (<45 K) crystallises in the lower symmetry space group P$\bar 4$ n2, whereas the high‐temperature phase (>60 K) crystallises in space group P4₂/mnm. This proves what has been postulated both by experimental and theoretical chemists but has repeatedly been dismissed as speculation many times.