并行化光滑分子动力学方法及其与分子动力学的耦合

提出光滑分子动力学方法(SMD)的并行化计算方法,编制光滑分子动力学以及光滑分子动力学-分子动力学(SMD-MD)耦合的并行程序,并分析铜纳米单晶的单向拉伸和带裂纹板的拉伸问题.光滑分子动力学在分子动力学基础上引入背景网格,在背景网格点上求解运动方程,由此将控制MD临界时间步长的因素化为背景网格单元尺寸,扩大可用的时间积分步长,缩短总计算时间.通过单晶拉伸和带裂纹板拉伸等较大规模问题的计算,验证方法的正确性.与传统分子动力学相比,SMD和SMD-MD耦合方法可以节约计算时间.     

Intelligent Fault Diagnosis of Rolling-Element Bearings Using a Self-Adaptive Hierarchical Multiscale Fuzzy Entropy

The fuzzy-entropy-based complexity metric approach has achieved fruitful results in bearing fault diagnosis. However, traditional hierarchical fuzzy entropy (HFE) and multiscale fuzzy entropy (MFE) only excavate bearing fault information on different levels or scales, but do not consider bearing fault information on both multiple layers and multiple scales at the same time, thus easily resulting in incomplete fault information extraction and low-rise identification accuracy. Besides, the key parameters of most existing entropy-based complexity metric methods are selected based on specialist experience, which indicates that they lack self-adaptation. To address these problems, this paper proposes a new intelligent bearing fault diagnosis method based on self-adaptive hierarchical multiscale fuzzy entropy. On the one hand, by integrating the merits of HFE and MFE, a novel complexity metric method, named hierarchical multiscale fuzzy entropy (HMFE), is presented to extract a multidimensional feature matrix of the original bearing vibration signal, where the important parameters of HMFE are automatically determined by using the bird swarm algorithm (BSA). On the other hand, a nonlinear feature matrix classifier with strong robustness, known as support matrix machine (SMM), is introduced for learning the discriminant fault information directly from the extracted multidimensional feature matrix and automatically identifying different bearing health conditions. Two experimental results on bearing fault diagnosis show that the proposed method can obtain average identification accuracies of 99.92% and 99.83%, respectively, which are higher those of several representative entropies reported by this paper. Moreover, in the two experiments, the standard deviations of identification accuracy of the proposed method were, respectively, 0.1687 and 0.2705, which are also greater than those of the comparison methods mentioned in this paper. The effectiveness and superiority of the proposed method are verified by the experimental results.     

Short-and resonant-range interactions between scales in turbulence and their applications

Interactions between different scales in turbulence were studied starting from the incompressible Navier-Stokes equations. The integral and differential formulae of the shortrange viscous stresses, which express the short-range interactions between contiguous scales in turbulence, were given. A concept of the resonant-range interactions between extreme contiguous scales was introduced and the differential formula of the resonant-range viscous stresses was obtained. The short- and resonant-range viscous stresses were applied to deduce the large-eddy simulation ( LES ) equations as well as the multiscale equations, which are approximately closed and do not contain any empirical constants or relations. The properties and advantages of using the multiscale equations to compute turbulent flows were discussed. The short-range character of the interactions between the scales in turbulence means that the multiscale simulation is a very valuable technique for the calculation of turbulent flows. A few numerical examples were also given.     

湍流不同尺度间的近程和共振作用规律及应用

从Navier-Stokes方程出发,研究了湍流不同尺度间的相互作用规律,给出相近尺度间近程粘性应力的积分和微分表达式．引入极相近尺度之间共振相互作用的概念,得到共振粘性应力的微分表达式．利用共振粘性应力张量获得不含经验关系和常数、近似封闭的大涡模拟（LES）方程组．利用近程和共振粘性应力张量获得不含经验关系和常数、近似封闭的湍流多尺度方程组．讨论了湍流多尺度方程的性质及用于湍流计算的优点,尺度间相互作用的近程特性说明:多尺度模拟是湍流计算很有价值的方法,并列举了算例．     

A note on kernel methods for multiscale systems with critical transitions

We study the maximum mean discrepancy (MMD) in the context of critical transitions modelled by fast‐slow stochastic dynamical systems. We establish a new link between the dynamical theory of critical transitions with the statistical aspects of the MMD. In particular, we show that a formal approximation of the MMD near fast subsystem bifurcation points can be computed to leading order. This leading order approximation shows that the MMD depends intricately on the fast‐slow systems parameters, which can influence the detection of potential early‐warning signs before critical transitions. However, the MMD turns out to be an excellent binary classifier to detect the change‐point location induced by the critical transition. We cross‐validate our results by numerical simulations for a van der Pol‐type model.     

准连续体方法研究进展

准连续体方法是一种将连续介质方法和原子模拟相耦合的多尺度模拟方法。该方法巧妙地将分子静力学与有限元法相结合，在变形梯度较小的规则区域采用代表性原子作为计算点，以此为节点形成有限元网格，其周围其他原子的位置通过插值得到。代表性原子的引入，使系统原子势能的计算大大简化。自适应手段的应用，保证了材料缺陷核心附近原子尺度的细节描述。与其他纳米力学计算方法相比，准连续体方法具有计算精度高，计算规模大等优点。本文主要介绍了准连续体方法的基本原理及发展状况，归纳并总结了这一些优点及今后的发展方向。     

六硝基六氮杂异伍兹烷/2, 4, 6-三硝基甲苯共晶冲击起爆过程的分子动力学模拟

多尺度冲击技术可以准确的再现含能材料冲击起爆过程中冲击波阵面及反应区内的热力学和化学反应路径. 文本利用反应力场分子动力学(ReaxFF-MD)对六硝基六氮杂异伍兹烷/2, 4, 6-三硝基甲苯(CL20/TNT)1:1共晶沿<110>方向以6–10 km·s^-1的冲击速度进行冲击压缩模拟. 产物识别分析显示当冲击速度≥7 km·s^-1时, 冲击激发化学反应发生, 并且利用Rankine-Hugoniot守恒关系求得冲击起爆压力为24.56 GPa. 再者, 比较了冲击速度与粒子速度, 冲击速度与冲击诱发形变的关系, 当冲击速度为7–8 km·s^-1时, 冲击起爆发生, 系统经历弹- 塑性相变, 初级化学反应及次级化学反应, 并且相变与化学反应同时进行, 对于较高的冲击波速度(≥9 km·s^-1), 共晶系统内为过驱响应, 热力学参数均出现陡峭的梯度变化, 冲击波压缩材料直接阶跃至塑性变形阶段, 并且此阶段出现大量的碳原子.