A proper orthogonal decomposition variational multiscale meshless interpolating element-free Galerkin method for incompressible magnetohydrodynamics flow

In the recent decade, the meshless methods have been handled for solving most of PDEs due to easiness of the meshless methods. One of the popular meshless methods is the element-free Galerkin (EFG) method that was first proposed for solving some problems in the solid mechanics. The test and trial functions of the EFG are based on the special basis. Recently, some modifications have been developed to improve the EFG method. One of these improvements is the variational multiscale EFG procedure. In the current article, the shape functions of interpolation moving least squares approximation have been applied to the variational multiscale EFG technique for solving the incompressible magnetohydrodynamics flow. In order to reduce the elapsed CPU time of simulation, we employ a reduced-order model based on the proper orthogonal decomposition technique. The current combination can be referred to as the reduced-order variational multiscale EFG technique. To illustrate the reduction in CPU time used as well as the efficiency of the proposed method, we applied it for the two-dimensional cases.     

An Improved Composite Multiscale Fuzzy Entropy for Feature Extraction of MI-EEG

Motor Imagery Electroencephalography (MI-EEG) has shown good prospects in neurorehabilitation, and the entropy-based nonlinear dynamic methods have been successfully applied to feature extraction of MI-EEG. Especially based on Multiscale Fuzzy Entropy (MFE), the fuzzy entropies of the τ coarse-grained sequences in τ scale are calculated and averaged to develop the Composite MFE (CMFE) with more feature information. However, the coarse-grained process fails to match the nonstationary characteristic of MI-EEG by a mean filtering algorithm. In this paper, CMFE is improved by assigning the different weight factors to the different sample points in the coarse-grained process, i.e., using the weighted mean filters instead of the original mean filters, which is conductive to signal filtering and feature extraction, and the resulting personalized Weighted CMFE (WCMFE) is more suitable to represent the nonstationary MI-EEG for different subjects. All the WCMFEs of multi-channel MI-EEG are fused in serial to construct the feature vector, which is evaluated by a back-propagation neural network. Based on a public dataset, extensive experiments are conducted, yielding a relatively higher classification accuracy by WCMFE, and the statistical significance is examined by two-sample t-test. The results suggest that WCMFE is superior to the other entropy-based and traditional feature extraction methods.     

Multidimensional persistence in biomolecular data

Persistent homology has emerged as a popular technique for the topological simplification of big data, including biomolecular data. Multidimensional persistence bears considerable promise to bridge the gap between geometry and topology. However, its practical and robust construction has been a challenge. We introduce two families of multidimensional persistence, namely pseudomultidimensional persistence and multiscale multidimensional persistence. The former is generated via the repeated applications of persistent homology filtration to high‐dimensional data, such as results from molecular dynamics or partial differential equations. The latter is constructed via isotropic and anisotropic scales that create new simiplicial complexes and associated topological spaces. The utility, robustness, and efficiency of the proposed topological methods are demonstrated via protein folding, protein flexibility analysis, the topological denoising of cryoelectron microscopy data, and the scale dependence of nanoparticles. Topological transition between partial folded and unfolded proteins has been observed in multidimensional persistence. The separation between noise topological signatures and molecular topological fingerprints is achieved by the Laplace–Beltrami flow. The multiscale multidimensional persistent homology reveals relative local features in Betti‐0 invariants and the relatively global characteristics of Betti‐1 and Betti‐2 invariants. © 2015 Wiley Periodicals, Inc.     

Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H2 Binding Site in Open and Closed Protein Conformations

A series of QM/MM optimizations of the full protein of [Fe] hydrogenase were performed. The FeGP cofactor has been optimized in the water‐bound resting state ( 1 ), with a side‐on bound dihydrogen ( 2 ), or as a hydride intermediate ( 3 ). For inclusion of H₄ MPT in the closed structure, advanced multiscale modeling appears to be necessary, especially to obtain reliable distances between CH‐H₄MPT⁺ and the dihydrogen (H₂) or hydride (H^?) ligand in the FeGP cofactor. Inclusion of the full protein is further important for the relative energies of the two intermediates 2 and 3 . We finally find that hydride transfer from 3 has a significantly higher barrier than found in previous studies neglecting the full protein environment.     

晶体位错尺寸效应的多尺度分析

本文采用准连续介质多尺度方法，分析了面心立方（fcc）晶体铝阶梯孪晶界在不同尺寸情况下（试件尺寸长高比从1：1到8：1）受剪切作用的晶界变形。了解在不同尺寸下，晶界结构位错的成核过程，得到了大试件比值与小试件比值下作用力与应变的关系曲线及不同试件尺寸下应变能的变化曲线。其中随着试件比值的增加，作用力在应变比较小的时候变化情况相似，但当应变达到3％以后，呈现出明显的不同；应变能随试件长高比的增大而减小，各个试件在各自不同的加载阶段，应变能变化趋势同作用力变化趋势相一致。本计算揭示了不同尺寸下阶梯孪晶界在剪切作用下的微观机理，证实其尺寸效应性质。     

Phase Morphologies of Binary Polymer Blends Predicted by Systematically Coarse‐Grained Models

In this work, the combined iterative Boltzmann inversion/conditional reversible work scheme is extended with a little modifications to derive the systematically coarse‐grained (CG) potentials for simulating two typical atactic polymer blends composed of poly(methyl methacrylate) (PMMA) and poly(vinyl chloride) (PVC) or polystyrene (PS). Molecular dynamics simulations are extensively performed on the two blends with a wide formulation range. It is revealed by these simulations that, throughout the entire composition range, the PMMA/PVC blend is homogeneous whereas the PMMA/PS blend undergoes phase separation, which agrees well with the experimental observation that the former exhibits strong interactions that are absent in the latter. Depending upon the formulation, the immiscible PMMA/PS blend presents one single‐ or double‐continuous phase. It is further confirmed that intermolecular interactions play the key roles in forming the phase morphologies, which in turn can be inferred from only the three nonbonded CG potentials of one unlike pair and two like pairs.

     

基于多尺度传递熵的脑肌电信号耦合分析

神经运动控制中脑肌电同步特征可以反映皮层与肌肉之间的功能联系. 为定量研究脑电和肌电信号在不同时间尺度上的同步耦合特征, 提出多尺度传递熵方法实现静态握力输出下的脑肌电耦合分析: 对同步采集的头皮脑电信号(EEG) 和表面肌电信号(EMG)进行多尺度化, 计算不同尺度因子下EEG与EMG间的传递熵值, 获取不同耦合方向(EEG→EMG及EMG→EEG)上的非线性脑肌电耦合特征; 进一步计算功能频段下的显著性面积指标, 定量分析不同尺度下皮层肌肉功能耦合强度的差异. 分析结果显示, 静态握力输出时beta频段(15–35 Hz)皮层肌肉功能耦合特征显著, 且beta2频段(25–35 Hz)在不同尺度上EEG→EMG方向的耦合强度大于EMG→EEG方向, 耦合强度最大值和方向间耦合强度差异显著值均出现于较高时间尺度. 研究结果揭示: 皮层肌肉功能耦合具有双向性, 且耦合强度在不同时间尺度和不同功能频段上有所差异, 可利用多尺度传递熵定量刻画大脑皮层与肌肉之间的非线性同步特征及功能联系.     

Multiscale Structures to Describe Porous Media Part I: Theoretical Background and Invasion by Fluids

A porous medium with a broad pore-size distribution is described on the basis of the Multiscale Percolation System concept. The representative structure is the superposition of several constitutive elementary networks, of which mesh sizes are proportional to the diameter of the class of pores considered. To account for the contribution of each class to the connection of the medium, a recurrent building process, involving rescaling and superposition, is defined. This process leads to an equivalent monoscale network, involving elements representative of the various classes. Mercury intrusion at increasing pressure into a finite-size sample of this equivalent network is modelled. The inverse problem is solved, leading to the identification of the representative multiscale structure of a given material from the experimental intrusion curve.     

离散元与壳体有限元结合的多尺度方法及其应用

在深入研究复杂结构和非均质材料冲击响应和破坏机理的过程中,往往遇到多尺度计算问题。本文尝试建立三维离散元与壳体有限元结合的多尺度方法用于处理圆柱壳问题,该方法采用三维离散元对感兴趣的局域进行局部模拟,利用平板壳体有限元进行整体模拟,采用一种特殊的过渡层使离散元区和有限元区能很好的衔接。我们将这一方法应用于激光辐照下充压柱壳的热/力耦合冲击破坏响应,得到的模拟结果与文献报道有较好的吻合。