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21.
Chaofu Wu 《Macromolecular theory and simulations》2016,25(4):336-347
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.
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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. 相似文献
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简要介绍了多尺问题与研究方法.重点论述了两类常见多尺度问题的模拟计算方法与研究进展,分析了各自的优缺点和使用范围.对现有研究的局限性和存在的问题进行分析,指出了进一步研究多尺度模拟与计算的必要性.介绍了求解含有孤立缺陷问题的非局部准连续体法,MAAD等方法以及求解基于微观模型本构模拟问题的局部连续体法、HMM等方法.文章对多尺度模拟与计算的前景进行展望,提出了一些亟待解决的问题. 相似文献
24.
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. 相似文献
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本文阐明由三维薄弹性体的渐近分析导出各级精度板壳理论的基本方法。将多尺度分析用于板的内部区域和边界层区域导出应力,应变和位移等物理量的不同的无量纲小厚度参数ε的渐近展开式。与工程的方法不同,推导仅基于ε→0的渐近分析,对板的变形不做任何假定。给出正交异性板的平面应变渐近展开的具体列式,仅有一些常数待定。结果表明,内域解渐近级数的首项正是熟知的Kirchhoff板理论解。本文为内域解和边界层解的渐近匹配,从而正确表述圣维南原理并用以建立各级渐近解的边界条件进而求解的研究做好了准备。 相似文献
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We have developed a simulation technique of multiscale Lagrangian fluid dynamics to tackle hierarchical problems relating to historical dependency of polymeric fluid. We investigate flow dynamics of dilute polymeric fluid by using the multiscale simulation approach incorporating Lagrangian particle fluid dynamics technique (the modified smoothed particle hydrodynamics) with stochastic coarse‐grained polymer simulators (the dumbbell model). We have confirmed that our approach is well in agreement with the macroscopic results obtained by a constitutive equation corresponding to the dumbbell model, and observed that microscopic thermal fluctuation appears in macroscopic fluid dynamics as dispersion phenomena. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 48: 886–893, 2010 相似文献
29.
Alexei Lozinski Olivier Pironneau 《Numerical Methods for Partial Differential Equations》2011,27(1):197-207
We investigate the Schwarz'domain decomposition algorithm for numerical zooms. Error estimates are given for nonmatching meshes for elliptic and parabolic partial differential equations. The method is applied to the security assessment of the burial of nuclear waste which is a typical multiscale problem for porous media flow. © 2010 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2010 相似文献
30.
An algebraic variational multiscale–multigrid method is proposed for large-eddy simulation of turbulent variable-density flow at low Mach number. Scale-separating operators generated by level-transfer operators from plain aggregation algebraic multigrid methods enable the application of modeling terms to selected scale groups (here, the smaller of the resolved scales) in a purely algebraic way. Thus, for scale separation, no additional discretization besides the basic one is required, in contrast to earlier approaches based on geometric multigrid methods. The proposed method is thoroughly validated via three numerical test cases of increasing complexity: a Rayleigh–Taylor instability, turbulent channel flow with a heated and a cooled wall, and turbulent flow past a backward-facing step with heating. Results obtained with the algebraic variational multiscale–multigrid method are compared to results obtained with residual-based variational multiscale methods as well as reference results from direct numerical simulation, experiments and LES published elsewhere. Particularly, mean and various second-order velocity and temperature results obtained for turbulent channel flow with a heated and a cooled wall indicate the higher prediction quality achievable when adding a small-scale subgrid-viscosity term within the algebraic multigrid framework instead of residual-based terms accounting for the subgrid-scale part of the non-linear convective term. 相似文献